0 B8R0.8 C#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000184674 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.8 C=C(C)C(=O)CCSC 1458a_100000185857_100000751147 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.8 CC(C)C(N)CCO[13CH3] 34a_100161115045_200025704644 [0,0,0,0,0,0|2,1,1]=4 4 B8R0.8 CC(CNCF)C(=O)O 269956a_100000749485_100015361967 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.8 CCCCC(C)C(=O)C 1458a_100000070787_200011215066 [0,0,0,0,0,0|3,0,0]=3 6 B8R0.8 CCCCC(C)C(=O)C 1458a_100000725509_200000210301 [0,0,0,0,0,0|3,0,0]=3 7 B8R0.8 CCCCC(C)C(=O)[13CH3] 1458a_100000725509_200025704644 [0,0,0,0,0,0|3,0,0]=3 8 B8R0.8 CCCCC(O)C(=O)C 1458a_100000720857_200000210301 [0,0,0,0,0,0|3,0,0]=3 9 B8R0.8 CCCCC(O)C(=O)[13CH3] 1458a_100000720857_200025704644 [0,0,0,0,0,0|3,0,0]=3 10 B8R0.8 CCCCN(C)C(=O)C 11a_100000207549_100015343762 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.8 CCCCN(C)C(=O)C 1626a_100000207549_100015343762 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.8 CCCCN(C)C(=O)C 240690a_100000207549_100015343762 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.8 CCCCN(C)C(=O)C 527a_100000207549_100103153847 [0,0,0,0,0,0|4,0,0]=4 14 B8R0.8 CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210207 [0,0,0,0,0,0|3,0,0]=3 15 B8R0.8 CCCN[C@H](C)C(=O)N 2230a_100000119354_100000210303 [0,0,0,0,0,0|4,0,0]=4 16 B8R0.8 CCCN[C@H](C)C(=O)N 34a_100000119354_100000210303 [0,0,0,0,0,0|4,0,0]=4 17 B8R0.8 CCCOC(C)C(=O)C 34a_100000212229_100000210303 [0,0,0,0,0,0|4,0,0]=4 18 B8R0.8 CCCOC(C)C(=O)N 34a_100000210258_100000702099 [0,0,0,0,0,0|4,0,0]=4 19 B8R0.8 CCCOC(F)C(=O)N 34a_100000210258_100009813875 [0,0,0,0,0,0|4,0,0]=4 20 B8R0.8 CCCOC(F)C(=O)[O-] 34a_100000210258_100020610796 [0,0,0,0,0,0|3,0,1]=4 21 B8R0.8 CCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210303 [0,0,0,0,0,0|3,0,1]=4 22 B8R0.8 CCCO[C@H](C)C(=O)N 34a_100000731257_100000210303 [0,0,0,0,0,0|4,0,0]=4 23 B8R0.8 CCCO[C@H](C)C(=O)N 7a_100000731257_100000210303 [0,0,0,0,0,0|4,0,0]=4 24 B8R0.8 CCCSC(C)C(=O)C 62a_100000210303_100009814033 [0,0,0,0,0,0|4,0,0]=4 25 B8R0.8 CCCSC(C)C(=O)C 62a_100009814033_100000210303 [0,0,0,0,0,0|4,0,0]=4 26 B8R0.8 CCCSC(C)C(=O)N 62a_100000210303_100000702099 [0,0,0,0,0,0|4,0,0]=4 27 B8R0.8 CCCSC(C)C(=O)N 62a_100000702099_100000210303 [0,0,0,0,0,0|4,0,0]=4 28 B8R0.8 CCCSC(F)C(=O)N 62a_100000210303_100009813875 [0,0,0,0,0,0|4,0,0]=4 29 B8R0.8 CCCSC(F)C(=O)N 62a_100009813875_100000210303 [0,0,0,0,0,0|4,0,0]=4 30 B8R0.8 CCCSC(F)C(=O)[O-] 62a_100000210303_100020610796 [0,0,0,0,0,0|3,0,1]=4 31 B8R0.8 CCCSC(F)C(=O)[O-] 62a_100020610796_100000210303 [0,0,0,0,0,0|3,0,1]=4 32 B8R0.8 CCNCC(C)C(=O)O 269956a_100000749485_100000210202 [0,0,0,0,0,0|3,0,0]=3 33 B8R0.8 CCNCC(F)C(=O)O 269956a_100000084737_100000210202 [0,0,0,0,0,0|3,0,0]=3 34 B8R0.8 CCOCC(C)C(=O)C 34a_100000032740_100000210202 [0,0,0,0,0,0|4,0,0]=4 35 B8R0.8 CCOCC(C)C(=O)C 7a_100000032740_100000210202 [0,0,0,0,0,0|4,0,0]=4 36 B8R0.8 CCOC[C@H](N)C(=O)N 34a_100000729942_100000210202 [0,0,0,0,0,0|3,0,0]=3 37 B8R0.8 COCCC(N)C(C)C 34a_100161115045_200000210301 [0,0,0,0,0,0|2,1,1]=4 38 B8R0.8 COCCN(C)C(=O)C 11a_100000743101_100015343762 [0,0,0,0,0,0|3,1,0]=4 39 B8R0.8 COCCN(C)C(=O)C 1626a_100000743101_100015343762 [0,0,0,0,0,0|3,1,0]=4 40 B8R0.8 COCCN(C)C(=O)C 240690a_100000743101_100015343762 [0,0,0,0,0,0|3,1,0]=4 41 B8R0.8 COCCN(C)C(=O)C 527a_100000743101_100103153847 [0,0,0,0,0,0|3,1,0]=4 42 B8R0.8 COCN[C@@H](C)C(=O)O 269956a_100000743915_100000766300 [0,0,0,0,0,0|2,1,0]=3 43 B8R0.8 COCN[C@H](C)C(=O)N 2230a_100000119354_100000766300 [0,0,0,0,0,0|3,1,0]=4 44 B8R0.8 COCSC(C)C(=O)C 62a_100000766300_100009814033 [0,0,0,0,0,0|3,1,0]=4 45 B8R0.8 COCSC(C)C(=O)C 62a_100009814033_100000766300 [0,0,0,0,0,0|3,1,0]=4 46 B8R0.8 COCSC(C)C(=O)N 62a_100000702099_100000766300 [0,0,0,0,0,0|3,1,0]=4 47 B8R0.8 COCSC(C)C(=O)N 62a_100000766300_100000702099 [0,0,0,0,0,0|3,1,0]=4 48 B8R0.8 COCSC(F)C(=O)N 62a_100000766300_100009813875 [0,0,0,0,0,0|3,1,0]=4 49 B8R0.8 COCSC(F)C(=O)N 62a_100009813875_100000766300 [0,0,0,0,0,0|3,1,0]=4 50 B8R0.8 COCSC(F)C(=O)[O-] 62a_100000766300_100020610796 [0,0,0,0,0,0|2,1,1]=4 51 B8R0.8 COCSC(F)C(=O)[O-] 62a_100020610796_100000766300 [0,0,0,0,0,0|2,1,1]=4 52 B8R0.8 CSCCC(=C(F)F)F 62a_100009813398_200000210301 [0,0,0,0,0,0|3,0,1]=4 53 B8R0.8 CSCCC(=C(F)F)F 62a_200000210301_100009813398 [0,0,0,0,0,0|3,0,1]=4 54 B8R0.8 CSCCC(=O)C(O)O 1458a_100000233687_100000751147 [0,0,0,0,0,0|1,0,3]=4 55 B8R0.8 CSCCC(=O)[C@@H](C)O 1458a_100000717761_100000751147 [0,0,0,0,0,0|2,0,2]=4 56 B8R0.8 CSCCC(=O)[C@H](C)O 1458a_217856618621_100000751147 [0,0,0,0,0,0|2,0,2]=4 57 B8R0.8 CSCCC(C)N(C)C 270004a_100102631434_100011217047 [0,0,0,0,0,0|4,0,0]=4 58 B8R0.8 CSCCC(O)C(=O)C 1458a_100000685904_200000210301 [0,0,0,0,0,0|2,0,0]=2 59 B8R0.8 CSCCC(O)C(=O)[13CH3] 1458a_100000685904_200025704644 [0,0,0,0,0,0|2,0,0]=2 60 B8R0.8 CSCCN(C)C(=O)C 11a_100000686725_100015343762 [0,0,0,0,0,0|3,0,0]=3 61 B8R0.8 CSCCN(C)C(=O)C 1626a_100000686725_100015343762 [0,0,0,0,0,0|3,0,0]=3 62 B8R0.8 CSCCN(C)C(=O)C 240690a_100000686725_100015343762 [0,0,0,0,0,0|3,0,0]=3 63 B8R0.8 CSCCN(C)C(=O)C 527a_100000686725_100103153847 [0,0,0,0,0,0|3,0,0]=3 64 B8R0.8 CSCN[C@@H](C)C(=O)O 269956a_100000743915_100011218213 [0,0,0,0,0,0|2,0,0]=2 65 B8R0.8 CSCN[C@H](C)C(=O)N 2230a_100000119354_100011218213 [0,0,0,0,0,0|3,0,0]=3 66 B8R0.8 CSCN[C@H](C)C(=O)N 34a_100000119354_100011218213 [0,0,0,0,0,0|3,0,0]=3 67 B8R0.8 CSCOC(C)C(=O)C 34a_100000212229_100011218213 [0,0,0,0,0,0|3,0,0]=3 68 B8R0.8 CSCO[C@H](C)C(=O)N 34a_100000731257_100011218213 [0,0,0,0,0,0|3,0,0]=3 69 B8R0.8 CSCSC(C)C(=O)C 62a_100009814033_100011218213 [0,0,0,0,0,0|3,0,0]=3 70 B8R0.8 CSCSC(C)C(=O)C 62a_100011218213_100009814033 [0,0,0,0,0,0|3,0,0]=3 71 B8R0.8 CSCSC(C)C(=O)N 62a_100000702099_100011218213 [0,0,0,0,0,0|3,0,0]=3 72 B8R0.8 CSCSC(C)C(=O)N 62a_100011218213_100000702099 [0,0,0,0,0,0|3,0,0]=3 73 B8R0.8 CSCSC(F)C(=O)N 62a_100009813875_100011218213 [0,0,0,0,0,0|3,0,0]=3 74 B8R0.8 CSCSC(F)C(=O)N 62a_100011218213_100009813875 [0,0,0,0,0,0|3,0,0]=3 75 B8R0.8 CSCSC(F)C(=O)[O-] 62a_100011218213_100020610796 [0,0,0,0,0,0|2,0,1]=3 76 B8R0.8 CSCSC(F)C(=O)[O-] 62a_100020610796_100011218213 [0,0,0,0,0,0|2,0,1]=3 77 B8R0.8 C[C@H](NCC#N)C(=O)O 269956a_100000743915_100011215382 [0,0,0,0,0,0|4,0,0]=4 78 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [0,0,0,0,0,0|4,0,0]=4 79 B8R0.8 C[C@H](NCCF)C(=O)O 269956a_100000743915_100011217306 [0,0,0,0,0,0|4,0,0]=4 80 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [0,0,0,0,0,0|4,0,0]=4 81 B8R0.8 NC(=O)[C@@H](N)COCF 34a_100000729942_100015361967 [0,0,0,0,0,0|4,0,0]=4 82 B8R0.8 O=C(O)C(F)CNCF 269956a_100000084737_100015361967 [0,0,0,0,0,0|4,0,0]=4 83 B8R0.8 [13CH3]SCCC(=C(F)F)F 62a_100009813398_200025704644 [0,0,0,0,0,0|3,0,1]=4 84 B8R0.8 [13CH3]SCCC(=C(F)F)F 62a_200025704644_100009813398 [0,0,0,0,0,0|3,0,1]=4 85 B7R0.3 C=CC(=O)CCSC 1458a_100000185746_100000751147 [1,0,0,0,0,0|2,0,1]=4 86 B7R0.3 C=CC(C)OCSC 34a_100000695699_100011218213 [1,0,0,0,0,0|3,0,0]=4 87 B7R0.3 C=CC(C)SCSC 62a_100011215867_100011218213 [1,0,0,0,0,0|3,0,0]=4 88 B7R0.3 C=C[C@H](N)COCC 34a_100016989147_100000210202 [1,0,0,0,0,0|3,0,0]=4 89 B7R0.3 CC(CO)CCN[13CH3] 2230a_106354213184_200025704644 [1,0,0,0,0,0|2,0,1]=4 90 B7R0.3 CC(CO)CCN[13CH3] 34a_106354213184_200025704644 [1,0,0,0,0,0|2,0,1]=4 91 B7R0.3 CNC(C)CCSC 270004a_106832991635_100011217047 [1,0,0,0,0,0|3,0,0]=4 92 B7R0.3 CNCCC(C)CO 2230a_106354213184_200000210301 [1,0,0,0,0,0|2,0,1]=4 93 B7R0.3 CNCCC(C)CO 34a_106354213184_200000210301 [1,0,0,0,0,0|2,0,1]=4 94 B7R0.3 COCCC(=NO)N 34a_100000749954_200000210301 [1,0,0,0,0,0|1,1,1]=4 95 B7R0.3 CSCCC(=O)CO 1458a_100000210174_100000751147 [1,0,0,0,0,0|1,0,2]=4 96 B7R0.3 CSCN[C@H](C)CO 2230a_100000737577_100011218213 [1,0,0,0,0,0|2,0,1]=4 97 B7R0.3 CSCSC(C)CO 62a_100012180447_100011218213 [1,0,0,0,0,0|2,0,1]=4 98 B7R0.3 CSCS[C@H](C)CO 62a_100011218213_100016084084 [1,0,0,0,0,0|2,0,1]=4 99 B7R0.3 CSCS[C@H](C)CO 62a_100016084084_100011218213 [1,0,0,0,0,0|2,0,1]=4 100 B7R0.3 [13CH3]OCCC(=NO)N 34a_100000749954_200025704644 [1,0,0,0,0,0|1,1,1]=4 101 B7R0.4 C#CCCCC(=O)C 1458a_100000070787_100000731252 [1,0,0,0,0,0|2,0,1]=4 102 B7R0.4 C#CCCCC(=O)C 1458a_100000690238_200000210301 [1,0,0,0,0,0|2,0,1]=4 103 B7R0.4 C#CCCCC(=O)[13CH3] 1458a_100000690238_200025704644 [1,0,0,0,0,0|2,0,1]=4 104 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [1,0,0,0,0,0|2,0,1]=4 105 B7R0.4 C=C(C)COCSC 34a_100000210245_100011218213 [1,0,0,0,0,0|3,0,0]=4 106 B7R0.4 C=C(C)CSCSC 62a_100000748629_100011218213 [1,0,0,0,0,0|3,0,0]=4 107 B7R0.4 C=C(C)CSCSC 62a_100011218213_100000211660 [1,0,0,0,0,0|3,0,0]=4 108 B7R0.4 C=C(F)COCSC 34a_200010262243_100011218213 [1,0,0,0,0,0|3,0,0]=4 109 B7R0.4 C=C(F)CSCSC 62a_100000042424_100011218213 [1,0,0,0,0,0|3,0,0]=4 110 B7R0.4 C=C(F)CSCSC 62a_100011218213_100000042424 [1,0,0,0,0,0|3,0,0]=4 111 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [1,0,0,0,0,0|2,0,1]=4 112 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [1,0,0,0,0,0|2,0,1]=4 113 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [1,0,0,0,0,0|2,0,1]=4 114 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [1,0,0,0,0,0|2,0,1]=4 115 B7R0.4 CC(=CCCS[13CH3])C 62a_100011217483_200025704644 [1,0,0,0,0,0|2,0,1]=4 116 B7R0.4 CC(=CCCS[13CH3])C 62a_200025704644_100011217483 [1,0,0,0,0,0|2,0,1]=4 117 B7R0.4 CC(=O)CCCC#N 1458a_100000070787_100000211468 [1,0,0,0,0,0|3,0,0]=4 118 B7R0.4 CC(=O)CCCC#N 1458a_100000075515_200000210301 [1,0,0,0,0,0|3,0,0]=4 119 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [1,0,0,0,0,0|3,0,0]=4 120 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [1,0,0,0,0,0|3,0,0]=4 121 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [1,0,0,0,0,0|3,0,0]=4 122 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [1,0,0,0,0,0|1,1,0]=3 123 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [1,0,0,0,0,0|1,1,0]=3 124 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [1,0,0,0,0,0|1,0,0]=2 125 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [1,0,0,0,0,0|1,0,0]=2 126 B7R0.4 CC(=O)NCCN[13CH3] 2230a_100000209853_200025704644 [1,0,0,0,0,0|3,0,0]=4 127 B7R0.4 CC(=O)NCCO[13CH3] 34a_100000158858_200025704644 [1,0,0,0,0,0|2,1,0]=4 128 B7R0.4 CC(=O)NCCS[13CH3] 62a_100000189650_200025704644 [1,0,0,0,0,0|2,0,0]=3 129 B7R0.4 CC(=O)NCCS[13CH3] 62a_200025704644_100000189650 [1,0,0,0,0,0|2,0,0]=3 130 B7R0.4 CC(=O)OCCS[13CH3] 62a_100009814007_200025704644 [1,0,0,0,0,0|2,0,0]=3 131 B7R0.4 CC(=O)OCCS[13CH3] 62a_200025704644_100009814007 [1,0,0,0,0,0|2,0,0]=3 132 B7R0.4 CC(C)CCCS[13CH3] 62a_100011214892_200025704644 [1,0,0,0,0,0|2,0,1]=4 133 B7R0.4 CC(C)CCCS[13CH3] 62a_200025704644_100011214892 [1,0,0,0,0,0|2,0,1]=4 134 B7R0.4 CC(O)CCCS[13CH3] 62a_200000718107_200025704644 [1,0,0,0,0,0|1,0,1]=3 135 B7R0.4 CC(O)CCCS[13CH3] 62a_200025704644_200000718107 [1,0,0,0,0,0|1,0,1]=3 136 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [1,0,0,0,0,0|2,0,0]=3 137 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [1,0,0,0,0,0|2,0,0]=3 138 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [1,0,0,0,0,0|2,0,0]=3 139 B7R0.4 CCCCNC(=O)C 11a_100000102301_100015343762 [1,0,0,0,0,0|3,0,0]=4 140 B7R0.4 CCCCNC(=O)C 1626a_100000102301_100015343762 [1,0,0,0,0,0|3,0,0]=4 141 B7R0.4 CCCCNC(=O)C 240690a_100000102301_100015343762 [1,0,0,0,0,0|3,0,0]=4 142 B7R0.4 CCCCNC(=O)C 527a_100000102301_100103153847 [1,0,0,0,0,0|3,0,0]=4 143 B7R0.4 CCCNCC(=O)N 2230a_100000711301_100000210303 [1,0,0,0,0,0|3,0,0]=4 144 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [1,0,0,0,0,0|2,0,0]=3 145 B7R0.4 CCCOCC(=O)C 1458a_100000745993_200000210301 [1,0,0,0,0,0|3,0,0]=4 146 B7R0.4 CCCOCC(=O)C 34a_100000211253_100000210303 [1,0,0,0,0,0|3,0,0]=4 147 B7R0.4 CCCOCC(=O)N 34a_100000210258_100000187820 [1,0,0,0,0,0|3,0,0]=4 148 B7R0.4 CCCOCC(=O)[13CH3] 1458a_100000745993_200025704644 [1,0,0,0,0,0|3,0,0]=4 149 B7R0.4 CCCOCC(=O)[O-] 34a_100000210258_100020667443 [1,0,0,0,0,0|2,0,1]=4 150 B7R0.4 CCCSCC(=O)C 1458a_100000217233_200000210301 [1,0,0,0,0,0|3,0,0]=4 151 B7R0.4 CCCSCC(=O)N 62a_100000210303_100000747473 [1,0,0,0,0,0|3,0,0]=4 152 B7R0.4 CCCSCC(=O)N 62a_100000747473_100000210303 [1,0,0,0,0,0|3,0,0]=4 153 B7R0.4 CCCSCC(=O)[13CH3] 1458a_100000217233_200025704644 [1,0,0,0,0,0|3,0,0]=4 154 B7R0.4 CCCSCC(=O)[O-] 62a_100000210303_100020667443 [1,0,0,0,0,0|2,0,1]=4 155 B7R0.4 CCCSCC(=O)[O-] 62a_100020667443_100000210303 [1,0,0,0,0,0|2,0,1]=4 156 B7R0.4 CCNCCC(=O)N 2230a_100015525214_100000744528 [1,0,0,0,0,0|3,0,0]=4 157 B7R0.4 CCNOCC(=O)O 269956a_100000106656_100000210202 [1,0,0,0,0,0|3,0,0]=4 158 B7R0.4 CCOCCC(=O)C 1458a_100000070787_100011215890 [1,0,0,0,0,0|3,0,0]=4 159 B7R0.4 CCOCCC(=O)C 1458a_100000749530_200000210301 [1,0,0,0,0,0|3,0,0]=4 160 B7R0.4 CCOCCC(=O)C 34a_100000759926_100000210202 [1,0,0,0,0,0|3,0,0]=4 161 B7R0.4 CCOCCC(=O)C 7a_100000759926_100000210202 [1,0,0,0,0,0|3,0,0]=4 162 B7R0.4 CCOCCC(=O)N 34a_100000757172_100000210202 [1,0,0,0,0,0|3,0,0]=4 163 B7R0.4 CCOCCC(=O)N 34a_100121572206_100000731001 [1,0,0,0,0,0|3,0,0]=4 164 B7R0.4 CCOCCC(=O)N 7a_100000757172_100000210202 [1,0,0,0,0,0|3,0,0]=4 165 B7R0.4 CCOCCC(=O)[13CH3] 1458a_100000749530_200025704644 [1,0,0,0,0,0|3,0,0]=4 166 B7R0.4 CCSCCC(=O)C 1458a_100000070787_100000757381 [1,0,0,0,0,0|3,0,0]=4 167 B7R0.4 CCSCCC(=O)C 1458a_100000230768_200000210301 [1,0,0,0,0,0|3,0,0]=4 168 B7R0.4 CCSCCC(=O)C 62a_100000053229_100000210202 [1,0,0,0,0,0|3,0,0]=4 169 B7R0.4 CCSCCC(=O)C 62a_100000210202_100000053229 [1,0,0,0,0,0|3,0,0]=4 170 B7R0.4 CCSCCC(=O)N 62a_100000210202_100000744528 [1,0,0,0,0,0|3,0,0]=4 171 B7R0.4 CCSCCC(=O)N 62a_100000744528_100000210202 [1,0,0,0,0,0|3,0,0]=4 172 B7R0.4 CCSCCC(=O)[13CH3] 1458a_100000230768_200025704644 [1,0,0,0,0,0|3,0,0]=4 173 B7R0.4 CN(C)CCCS[13CH3] 62a_200025704644_100000757444 [1,0,0,0,0,0|3,0,0]=4 174 B7R0.4 CNCCCC(=O)C 34a_100102657272_100000685027 [1,0,0,0,0,0|2,0,0]=3 175 B7R0.4 CNCCCC(=O)C 7a_106832991635_100011215641 [1,0,0,0,0,0|2,0,0]=3 176 B7R0.4 CNCCCC(=O)N 34a_100000739312_200000210301 [1,0,0,0,0,0|2,0,0]=3 177 B7R0.4 CNCCCC(=O)N 34a_100102657272_100102525003 [1,0,0,0,0,0|2,0,0]=3 178 B7R0.4 CNCCCC(=O)N 7a_106832991635_100102525003 [1,0,0,0,0,0|2,0,0]=3 179 B7R0.4 CNCCCC(C)O 2230a_106832991635_200000718107 [1,0,0,0,0,0|2,0,1]=4 180 B7R0.4 CNCCCC(C)O 34a_100102657272_200000718107 [1,0,0,0,0,0|2,0,1]=4 181 B7R0.4 CNCCCC(C)O 7a_106832991635_200000718107 [1,0,0,0,0,0|2,0,1]=4 182 B7R0.4 CNCCCS(=O)C 2230a_200000753449_200000210301 [1,0,0,0,0,0|3,0,0]=4 183 B7R0.4 CNCCNC(=O)C 2230a_100000209853_200000210301 [1,0,0,0,0,0|3,0,0]=4 184 B7R0.4 CNCCNC(=O)C 2230a_106832991635_100000189650 [1,0,0,0,0,0|3,0,0]=4 185 B7R0.4 CNCCNC(=O)C 7a_106832991635_100000189650 [1,0,0,0,0,0|3,0,0]=4 186 B7R0.4 CNCCNC(=O)N 2230a_106832991635_200000034859 [1,0,0,0,0,0|3,0,0]=4 187 B7R0.4 CNCCNC(=O)N 34a_100020590234_200000210301 [1,0,0,0,0,0|3,0,0]=4 188 B7R0.4 CNCCNC(=O)N 7a_106832991635_200000034859 [1,0,0,0,0,0|3,0,0]=4 189 B7R0.4 CNCCOC(=O)C 34a_100102657272_100009814007 [1,0,0,0,0,0|3,0,0]=4 190 B7R0.4 CNCCOC(=O)C 7a_106832991635_100009814007 [1,0,0,0,0,0|3,0,0]=4 191 B7R0.4 CNCCOC(=O)N 34a_100102657272_200011214921 [1,0,0,0,0,0|3,0,0]=4 192 B7R0.4 CNCCOC(=O)N 7a_106832991635_200011214921 [1,0,0,0,0,0|3,0,0]=4 193 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [1,0,0,0,0,0|1,1,0]=3 194 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [1,0,0,0,0,0|1,1,0]=3 195 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [1,0,0,0,0,0|1,1,0]=3 196 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [1,0,0,0,0,0|1,1,0]=3 197 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [1,0,0,0,0,0|1,1,0]=3 198 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [1,0,0,0,0,0|1,1,0]=3 199 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [1,0,0,0,0,0|1,1,0]=3 200 B7R0.4 COCCCC(C)O 34a_100138415774_200000718107 [1,0,0,0,0,0|1,1,1]=4 201 B7R0.4 COCCC[N+](=O)[O-] 34a_200000037920_200000210301 [1,0,0,0,0,0|1,1,1]=4 202 B7R0.4 COCCNC(=O)C 1626a_100000209980_100015343762 [1,0,0,0,0,0|2,1,0]=4 203 B7R0.4 COCCNC(=O)C 240690a_100000209980_100015343762 [1,0,0,0,0,0|2,1,0]=4 204 B7R0.4 COCCNC(=O)C 34a_100000158858_200000210301 [1,0,0,0,0,0|2,1,0]=4 205 B7R0.4 COCCNC(=O)C 527a_100000209980_100103153847 [1,0,0,0,0,0|2,1,0]=4 206 B7R0.4 COCCNC(=O)N 34a_100000181757_200000210301 [1,0,0,0,0,0|2,1,0]=4 207 B7R0.4 COCCOC(=O)C 34a_100138415774_100009814007 [1,0,0,0,0,0|2,1,0]=4 208 B7R0.4 COCCOC(=O)N 34a_100138415774_200011214921 [1,0,0,0,0,0|2,1,0]=4 209 B7R0.4 COCCOC(=O)N 7a_100000766696_200000210301 [1,0,0,0,0,0|2,1,0]=4 210 B7R0.4 COCNCC(=O)N 2230a_100000711301_100000766300 [1,0,0,0,0,0|2,1,0]=4 211 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [1,0,0,0,0,0|1,1,0]=3 212 B7R0.4 COCSCC(=O)N 62a_100000747473_100000766300 [1,0,0,0,0,0|2,1,0]=4 213 B7R0.4 COCSCC(=O)N 62a_100000766300_100000747473 [1,0,0,0,0,0|2,1,0]=4 214 B7R0.4 COCSCC(=O)[O-] 62a_100000766300_100020667443 [1,0,0,0,0,0|1,1,1]=4 215 B7R0.4 COCSCC(=O)[O-] 62a_100020667443_100000766300 [1,0,0,0,0,0|1,1,1]=4 216 B7R0.4 CS(=O)CCCN[13CH3] 2230a_200000753449_200025704644 [1,0,0,0,0,0|3,0,0]=4 217 B7R0.4 CSCCC=C(C)C 62a_100011217483_200000210301 [1,0,0,0,0,0|2,0,1]=4 218 B7R0.4 CSCCC=C(C)C 62a_200000210301_100011217483 [1,0,0,0,0,0|2,0,1]=4 219 B7R0.4 CSCCC=C(F)F 62a_200000210301_200009816681 [1,0,0,0,0,0|2,0,1]=4 220 B7R0.4 CSCCC=C(F)F 62a_200009816681_200000210301 [1,0,0,0,0,0|2,0,1]=4 221 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [1,0,0,0,0,0|1,0,0]=2 222 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [1,0,0,0,0,0|1,0,0]=2 223 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [1,0,0,0,0,0|1,0,0]=2 224 B7R0.4 CSCCCC(=O)N 62a_100102525003_200000210301 [1,0,0,0,0,0|1,0,0]=2 225 B7R0.4 CSCCCC(=O)N 62a_200000210301_100102525003 [1,0,0,0,0,0|1,0,0]=2 226 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [1,0,0,0,0,0|1,0,0]=2 227 B7R0.4 CSCCCC(C)C 62a_100011214892_200000210301 [1,0,0,0,0,0|2,0,1]=4 228 B7R0.4 CSCCCC(C)C 62a_200000210301_100011214892 [1,0,0,0,0,0|2,0,1]=4 229 B7R0.4 CSCCCC(C)O 62a_200000210301_200000718107 [1,0,0,0,0,0|1,0,1]=3 230 B7R0.4 CSCCCC(C)O 62a_200000718107_200000210301 [1,0,0,0,0,0|1,0,1]=3 231 B7R0.4 CSCCCN(C)C 62a_200000210301_100000757444 [1,0,0,0,0,0|3,0,0]=4 232 B7R0.4 CSCCNC(=O)C 11a_100020590264_100015343762 [1,0,0,0,0,0|2,0,0]=3 233 B7R0.4 CSCCNC(=O)C 1626a_100020590264_100015343762 [1,0,0,0,0,0|2,0,0]=3 234 B7R0.4 CSCCNC(=O)C 240690a_100020590264_100015343762 [1,0,0,0,0,0|2,0,0]=3 235 B7R0.4 CSCCNC(=O)C 527a_100020590264_100103153847 [1,0,0,0,0,0|2,0,0]=3 236 B7R0.4 CSCCNC(=O)C 62a_100000189650_200000210301 [1,0,0,0,0,0|2,0,0]=3 237 B7R0.4 CSCCNC(=O)C 62a_200000210301_100000189650 [1,0,0,0,0,0|2,0,0]=3 238 B7R0.4 CSCCNC(=O)N 62a_200000034859_200000210301 [1,0,0,0,0,0|2,0,0]=3 239 B7R0.4 CSCCNC(=O)N 62a_200000210301_200000034859 [1,0,0,0,0,0|2,0,0]=3 240 B7R0.4 CSCCOC(=O)C 62a_100009814007_200000210301 [1,0,0,0,0,0|2,0,0]=3 241 B7R0.4 CSCCOC(=O)C 62a_200000210301_100009814007 [1,0,0,0,0,0|2,0,0]=3 242 B7R0.4 CSCCOC(=O)N 62a_200000210301_200011214921 [1,0,0,0,0,0|2,0,0]=3 243 B7R0.4 CSCCOC(=O)N 62a_200011214921_200000210301 [1,0,0,0,0,0|2,0,0]=3 244 B7R0.4 CSCNCC(=O)N 2230a_100000711301_100011218213 [1,0,0,0,0,0|2,0,0]=3 245 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [1,0,0,0,0,0|1,0,0]=2 246 B7R0.4 CSCNCC(C)O 2230a_100000210904_100011218213 [1,0,0,0,0,0|2,0,1]=4 247 B7R0.4 CSCNCC(C)O 34a_100000210904_100011218213 [1,0,0,0,0,0|2,0,1]=4 248 B7R0.4 CSCOCC(=O)C 34a_100000211253_100011218213 [1,0,0,0,0,0|2,0,0]=3 249 B7R0.4 CSCSCC(=O)N 62a_100000747473_100011218213 [1,0,0,0,0,0|2,0,0]=3 250 B7R0.4 CSCSCC(=O)N 62a_100011218213_100000747473 [1,0,0,0,0,0|2,0,0]=3 251 B7R0.4 CSCSCC(=O)[O-] 62a_100011218213_100020667443 [1,0,0,0,0,0|1,0,1]=3 252 B7R0.4 CSCSCC(=O)[O-] 62a_100020667443_100011218213 [1,0,0,0,0,0|1,0,1]=3 253 B7R0.4 CSCSCC(C)O 62a_100011218213_100011218427 [1,0,0,0,0,0|2,0,1]=4 254 B7R0.4 CSCSCC(C)O 62a_100011218427_100011218213 [1,0,0,0,0,0|2,0,1]=4 255 B7R0.4 CSCSC[C@@H](C)O 62a_100009817552_100011218213 [1,0,0,0,0,0|2,0,1]=4 256 B7R0.4 CSCSC[C@@H](C)O 62a_100011218213_100009817552 [1,0,0,0,0,0|2,0,1]=4 257 B7R0.4 CSCSC[N+](=O)[O-] 62a_100011218213_100000761209 [1,0,0,0,0,0|2,0,1]=4 258 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [1,0,0,0,0,0|3,0,0]=4 259 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [1,0,0,0,0,0|3,0,0]=4 260 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [1,0,0,0,0,0|3,0,0]=4 261 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [1,0,0,0,0,0|3,0,0]=4 262 B7R0.4 [13CH3]C(=O)CCCC#N 1458a_100000075515_200025704644 [1,0,0,0,0,0|3,0,0]=4 263 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [1,0,0,0,0,0|3,0,0]=4 264 B7R0.4 [13CH3]NCCCC(=O)N 34a_100000739312_200025704644 [1,0,0,0,0,0|2,0,0]=3 265 B7R0.4 [13CH3]NCCNC(=O)N 34a_100020590234_200025704644 [1,0,0,0,0,0|3,0,0]=4 266 B7R0.4 [13CH3]OCCC[N+](=O)[O-] 34a_200000037920_200025704644 [1,0,0,0,0,0|1,1,1]=4 267 B7R0.4 [13CH3]OCCNC(=O)N 34a_100000181757_200025704644 [1,0,0,0,0,0|2,1,0]=4 268 B7R0.4 [13CH3]OCCOC(=O)N 7a_100000766696_200025704644 [1,0,0,0,0,0|2,1,0]=4 269 B7R0.4 [13CH3]SCCC=C(F)F 62a_200009816681_200025704644 [1,0,0,0,0,0|2,0,1]=4 270 B7R0.4 [13CH3]SCCC=C(F)F 62a_200025704644_200009816681 [1,0,0,0,0,0|2,0,1]=4 271 B7R0.4 [13CH3]SCCCC(=O)N 62a_100102525003_200025704644 [1,0,0,0,0,0|1,0,0]=2 272 B7R0.4 [13CH3]SCCCC(=O)N 62a_200025704644_100102525003 [1,0,0,0,0,0|1,0,0]=2 273 B7R0.4 [13CH3]SCCNC(=O)N 62a_200000034859_200025704644 [1,0,0,0,0,0|2,0,0]=3 274 B7R0.4 [13CH3]SCCNC(=O)N 62a_200025704644_200000034859 [1,0,0,0,0,0|2,0,0]=3 275 B7R0.4 [13CH3]SCCOC(=O)N 62a_200011214921_200025704644 [1,0,0,0,0,0|2,0,0]=3 276 B7R0.4 [13CH3]SCCOC(=O)N 62a_200025704644_200011214921 [1,0,0,0,0,0|2,0,0]=3 277 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_100011261029_200025704644 [1,0,0,0,0,0|2,0,1]=4 278 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_200025704644_100011261029 [1,0,0,0,0,0|2,0,1]=4 279 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [1,0,0,0,0,0|2,1,0]=4 280 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [1,0,0,0,0,0|2,1,0]=4 281 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [1,0,0,0,0,0|2,1,0]=4 282 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [1,0,0,0,0,0|2,0,0]=3 283 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [1,0,0,0,0,0|2,0,0]=3 284 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [1,0,0,0,0,0|2,0,0]=3 285 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [1,0,0,0,0,0|2,0,0]=3 286 B7R0.5 CCCN(C)C(=O)C 11a_100000747261_100015343762 [1,0,0,0,0,0|3,0,0]=4 287 B7R0.5 CCCN(C)C(=O)C 1626a_100000747261_100015343762 [1,0,0,0,0,0|3,0,0]=4 288 B7R0.5 CCCN(C)C(=O)C 240690a_100000747261_100015343762 [1,0,0,0,0,0|3,0,0]=4 289 B7R0.5 CCCN(C)C(=O)C 527a_100000747261_100103153847 [1,0,0,0,0,0|3,0,0]=4 290 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [1,0,0,0,0,0|2,0,0]=3 291 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [1,0,0,0,0,0|2,0,0]=3 292 B7R0.5 CCNC(C)C(=O)C 2230a_100015525214_100009814033 [1,0,0,0,0,0|3,0,0]=4 293 B7R0.5 CCNC(C)C(=O)N 2230a_100015525214_100000702099 [1,0,0,0,0,0|3,0,0]=4 294 B7R0.5 CCNC(F)C(=O)N 2230a_100015525214_100009813875 [1,0,0,0,0,0|3,0,0]=4 295 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [1,0,0,0,0,0|2,0,0]=3 296 B7R0.5 CCN[C@H](C)C(=O)N 2230a_100000119354_100000210202 [1,0,0,0,0,0|3,0,0]=4 297 B7R0.5 CCN[C@H](C)C(=O)N 34a_100000119354_100000210202 [1,0,0,0,0,0|3,0,0]=4 298 B7R0.5 CCOC(C)C(=O)C 1458a_100000739345_200000210301 [1,0,0,0,0,0|3,0,0]=4 299 B7R0.5 CCOC(C)C(=O)C 34a_100000212229_100000210202 [1,0,0,0,0,0|3,0,0]=4 300 B7R0.5 CCOC(C)C(=O)N 34a_100121572206_100000702099 [1,0,0,0,0,0|3,0,0]=4 301 B7R0.5 CCOC(C)C(=O)[13CH3] 1458a_100000739345_200025704644 [1,0,0,0,0,0|3,0,0]=4 302 B7R0.5 CCOC(F)C(=O)N 34a_100121572206_100009813875 [1,0,0,0,0,0|3,0,0]=4 303 B7R0.5 CCOC(F)C(=O)[O-] 34a_100121572206_100020610796 [1,0,0,0,0,0|2,0,1]=4 304 B7R0.5 CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210202 [1,0,0,0,0,0|2,0,1]=4 305 B7R0.5 CCO[C@H](C)C(=O)N 34a_100000731257_100000210202 [1,0,0,0,0,0|3,0,0]=4 306 B7R0.5 CCO[C@H](C)C(=O)N 7a_100000731257_100000210202 [1,0,0,0,0,0|3,0,0]=4 307 B7R0.5 CCSC(C)C(=O)C 1458a_100000230601_200000210301 [1,0,0,0,0,0|3,0,0]=4 308 B7R0.5 CCSC(C)C(=O)C 62a_100000210202_100009814033 [1,0,0,0,0,0|3,0,0]=4 309 B7R0.5 CCSC(C)C(=O)C 62a_100009814033_100000210202 [1,0,0,0,0,0|3,0,0]=4 310 B7R0.5 CCSC(C)C(=O)N 62a_100000210202_100000702099 [1,0,0,0,0,0|3,0,0]=4 311 B7R0.5 CCSC(C)C(=O)N 62a_100000702099_100000210202 [1,0,0,0,0,0|3,0,0]=4 312 B7R0.5 CCSC(C)C(=O)[13CH3] 1458a_100000230601_200025704644 [1,0,0,0,0,0|3,0,0]=4 313 B7R0.5 CCSC(F)C(=O)N 62a_100000210202_100009813875 [1,0,0,0,0,0|3,0,0]=4 314 B7R0.5 CCSC(F)C(=O)N 62a_100009813875_100000210202 [1,0,0,0,0,0|3,0,0]=4 315 B7R0.5 CCSC(F)C(=O)[O-] 62a_100000210202_100020610796 [1,0,0,0,0,0|2,0,1]=4 316 B7R0.5 CCSC(F)C(=O)[O-] 62a_100020610796_100000210202 [1,0,0,0,0,0|2,0,1]=4 317 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [1,0,0,0,0,0|2,0,0]=3 318 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [1,0,0,0,0,0|2,0,0]=3 319 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [1,0,0,0,0,0|2,1,0]=4 320 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [1,0,0,0,0,0|2,1,0]=4 321 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [1,0,0,0,0,0|2,1,0]=4 322 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [1,0,0,0,0,0|2,1,0]=4 323 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [1,0,0,0,0,0|2,1,0]=4 324 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [1,0,0,0,0,0|1,1,0]=3 325 B7R0.5 CSCC(=O)C(=O)C 62a_100011261029_200000210301 [1,0,0,0,0,0|2,0,1]=4 326 B7R0.5 CSCC(=O)C(=O)C 62a_200000210301_100011261029 [1,0,0,0,0,0|2,0,1]=4 327 B7R0.5 CSCC(C)C(=O)C 1458a_100000753918_200000210301 [1,0,0,0,0,0|2,0,0]=3 328 B7R0.5 CSCC(C)C(=O)[13CH3] 1458a_100000753918_200025704644 [1,0,0,0,0,0|2,0,0]=3 329 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [1,0,0,0,0,0|3,0,0]=4 330 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [1,0,0,0,0,0|2,0,0]=3 331 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [1,0,0,0,0,0|1,1,0]=3 332 B9R0.6 CCCN(C)C(C)C(=O)O 269956a_100000749554_100000210207 [0,1,0,0,0,0|3,0,0]=4 333 B9R0.6 CCO[C@H](C)[C@H](N)C(=O)N 34a_100000003557_100000210202 [0,1,0,0,0,0|3,0,0]=4 334 B9R0.6 COCN(C)C(C)C(=O)O 269956a_100000749554_100000766300 [0,1,0,0,0,0|2,1,0]=4 335 B9R0.6 CSCC(=O)C(C)C(=O)C 1458a_100000184570_100000179758 [0,1,0,0,0,0|2,0,1]=4 336 B9R0.6 CSCC(=O)C(C)C(=O)N 1458a_100000184570_100000702099 [0,1,0,0,0,0|2,0,1]=4 337 B9R0.6 CSCC(=O)C(F)C(=O)N 1458a_100000184570_100009813875 [0,1,0,0,0,0|2,0,1]=4 338 B9R0.6 CSCC(=O)C(F)C(=O)[O-] 1458a_100000184570_100020610796 [0,1,0,0,0,0|1,0,2]=4 339 B9R0.6 CSCN(C)C(C)C(=O)O 269956a_100000749554_100011218213 [0,1,0,0,0,0|2,0,0]=3 340 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,1,0,0,0,0|3,0,0]=4 341 B9R0.7 CC(=O)C(C)CCC(C)C 1458a_100000070787_100011261404 [0,1,0,0,0,0|3,0,0]=4 342 B9R0.7 CC(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000210760 [0,1,0,0,0,0|3,0,0]=4 343 B9R0.7 CC(C)NCC(C)C(=O)O 269956a_100000749485_100000210206 [0,1,0,0,0,0|3,0,0]=4 344 B9R0.7 CC(C)NCC(F)C(=O)O 269956a_100000084737_100000210206 [0,1,0,0,0,0|3,0,0]=4 345 B9R0.7 CC(C)OC[C@H](N)C(=O)N 34a_100000729942_100000210206 [0,1,0,0,0,0|3,0,0]=4 346 B9R0.7 CC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011218427 [0,1,0,0,0,0|3,0,0]=4 347 B9R0.7 C[C@H](NC[C@@H](C)O)C(=O)O 269956a_100000743915_100009817552 [0,1,0,0,0,0|3,0,0]=4 348 B9R0.8 C#CC(=O)C(C)CCCC 1458a_100000211873_200011215066 [0,1,0,0,0,0|3,0,0]=4 349 B9R0.8 C=CC(=O)C(C)CCCC 1458a_100000185746_200011215066 [0,1,0,0,0,0|3,0,0]=4 350 B9R0.8 C=CC(=O)N(C)CCSC 1626a_100000686725_100000185746 [0,1,0,0,0,0|3,0,0]=4 351 B9R0.8 C=CC(=O)N(C)CCSC 240690a_100000686725_200121576911 [0,1,0,0,0,0|3,0,0]=4 352 B9R0.8 CCC(=O)C(C)SCSC 62a_100000742827_100011218213 [0,1,0,0,0,0|3,0,0]=4 353 B9R0.8 CCC(=O)C(C)SCSC 62a_100011218213_100000742827 [0,1,0,0,0,0|3,0,0]=4 354 B9R0.8 CCC(=O)C(O)CCSC 1458a_100000685904_100000210202 [0,1,0,0,0,0|2,0,0]=3 355 B9R0.8 CCC(=O)N(C)CCSC 11a_100000686725_100000210414 [0,1,0,0,0,0|3,0,0]=4 356 B9R0.8 CCC(=O)N(C)CCSC 1626a_100000686725_100000210414 [0,1,0,0,0,0|3,0,0]=4 357 B9R0.8 CCC(=O)N(C)CCSC 240690a_100000686725_100000210414 [0,1,0,0,0,0|3,0,0]=4 358 B9R0.8 CCC(=O)N(C)CCSC 527a_100000686725_100000210414 [0,1,0,0,0,0|3,0,0]=4 359 B9R0.8 CCCCC(C)C(=O)CC 1458a_100000210414_200011215066 [0,1,0,0,0,0|3,0,0]=4 360 B9R0.8 CCCCC(C)C(=O)CC 1458a_100000725509_100000210202 [0,1,0,0,0,0|3,0,0]=4 361 B9R0.8 CCCCC(C)C(=O)CF 1458a_100000725509_100015361967 [0,1,0,0,0,0|3,0,0]=4 362 B9R0.8 CCCCC(C)C(=O)CO 1458a_100000210174_200011215066 [0,1,0,0,0,0|2,0,0]=3 363 B9R0.8 CCCCC(C)C(=O)NC 11a_106832991635_100000725509 [0,1,0,0,0,0|3,0,0]=4 364 B9R0.8 CCCCC(C)C(=O)NC 1626a_100102657272_100000725509 [0,1,0,0,0,0|3,0,0]=4 365 B9R0.8 CCCCC(C)C(=O)NC 240690a_100102657272_100000725509 [0,1,0,0,0,0|3,0,0]=4 366 B9R0.8 CCCCC(C)C(=O)NC 527a_100102657272_100000725509 [0,1,0,0,0,0|3,0,0]=4 367 B9R0.8 CCCCC(O)C(=O)CC 1458a_100000720857_100000210202 [0,1,0,0,0,0|3,0,0]=4 368 B9R0.8 CCCCC(O)C(=O)CF 1458a_100000720857_100015361967 [0,1,0,0,0,0|3,0,0]=4 369 B9R0.8 CCCCC(O)C(=O)NC 240690a_100102657272_100000720857 [0,1,0,0,0,0|3,0,0]=4 370 B9R0.8 CCCCC(O)C(=O)NC 527a_100102657272_100000720857 [0,1,0,0,0,0|3,0,0]=4 371 B9R0.8 CCCCN(C)C(=O)CO 240690a_100000207549_100000210174 [0,1,0,0,0,0|3,0,0]=4 372 B9R0.8 CCCCN(C)C(=O)CO 527a_100000207549_100000210174 [0,1,0,0,0,0|3,0,0]=4 373 B9R0.8 CCCOC(C)C(=O)OC 34a_100000210258_100000211248 [0,1,0,0,0,0|3,0,0]=4 374 B9R0.8 CCCOC(C)C(=O)OC 34a_100011215400_100000210303 [0,1,0,0,0,0|3,0,0]=4 375 B9R0.8 CCCSC(C)C(=O)OC 62a_100000210303_100000211248 [0,1,0,0,0,0|3,0,0]=4 376 B9R0.8 CCCSC(C)C(=O)OC 62a_100000211248_100000210303 [0,1,0,0,0,0|3,0,0]=4 377 B9R0.8 CCOCC(C)C(=O)OC 34a_100000749362_100000210202 [0,1,0,0,0,0|3,0,0]=4 378 B9R0.8 CCOCC(C)C(=O)OC 34a_100121572206_100000698445 [0,1,0,0,0,0|3,0,0]=4 379 B9R0.8 CCOCC(C)C(=O)OC 7a_100000749362_100000210202 [0,1,0,0,0,0|3,0,0]=4 380 B9R0.8 CCOCC(F)C(=O)OC 34a_200009849844_100000210202 [0,1,0,0,0,0|3,0,0]=4 381 B9R0.8 CCOCC(N)C(=O)NN 34a_100016989258_100000210202 [0,1,0,0,0,0|3,0,0]=4 382 B9R0.8 CCOC[C@@H](N)C(=O)OC 34a_100000003586_100000210202 [0,1,0,0,0,0|2,0,0]=3 383 B9R0.8 CCSCC(C)C(=O)OC 62a_100000210202_100000698445 [0,1,0,0,0,0|3,0,0]=4 384 B9R0.8 CCSCC(C)C(=O)OC 62a_100000698445_100000210202 [0,1,0,0,0,0|3,0,0]=4 385 B9R0.8 CNC(=O)C(=O)CCSC 1458a_100011218921_100000751147 [0,1,0,0,0,0|2,0,1]=4 386 B9R0.8 CNC(=O)C(C)SCSC 62a_100000209862_100011218213 [0,1,0,0,0,0|3,0,0]=4 387 B9R0.8 CNC(=O)C(C)SCSC 62a_100011218213_100000731044 [0,1,0,0,0,0|3,0,0]=4 388 B9R0.8 CNC(=O)C(F)SCSC 62a_100009813575_100011218213 [0,1,0,0,0,0|3,0,0]=4 389 B9R0.8 CNC(=O)C(F)SCSC 62a_100011218213_100009813575 [0,1,0,0,0,0|3,0,0]=4 390 B9R0.8 CNC(=O)C(O)CCSC 240690a_100102657272_100000685904 [0,1,0,0,0,0|2,0,0]=3 391 B9R0.8 CNC(=O)N(C)CCSC 2708a_100102657272_100000686725 [0,1,0,0,0,0|3,0,0]=4 392 B9R0.8 CNC(=O)N(C)CCSC 273464a_100102657272_100000686725 [0,1,0,0,0,0|3,0,0]=4 393 B9R0.8 CNC(=O)[C@@H](C)NCSC 2230a_100000684985_100011218213 [0,1,0,0,0,0|3,0,0]=4 394 B9R0.8 CNC(=O)[C@@H](C)NCSC 34a_100000684985_100011218213 [0,1,0,0,0,0|3,0,0]=4 395 B9R0.8 CNCCC(C)C(=O)OC 2230a_106832991635_100000034942 [0,1,0,0,0,0|2,0,0]=3 396 B9R0.8 CNCCC(C)C(=O)OC 34a_100102657272_100000034942 [0,1,0,0,0,0|2,0,0]=3 397 B9R0.8 CNCCC(C)C(=O)OC 7a_106832991635_100000034942 [0,1,0,0,0,0|2,0,0]=3 398 B9R0.8 COC(=O)C(C)CCSC 62a_100000034942_200000210301 [0,1,0,0,0,0|1,0,0]=2 399 B9R0.8 COC(=O)C(C)CCSC 62a_200000210301_100000034942 [0,1,0,0,0,0|1,0,0]=2 400 B9R0.8 COC(=O)C(C)CCS[13CH3] 62a_100000034942_200025704644 [0,1,0,0,0,0|1,0,0]=2 401 B9R0.8 COC(=O)C(C)CCS[13CH3] 62a_200025704644_100000034942 [0,1,0,0,0,0|1,0,0]=2 402 B9R0.8 COC(=O)C(C)OCSC 34a_100011215400_100011218213 [0,1,0,0,0,0|2,0,0]=3 403 B9R0.8 COC(=O)C(C)SCSC 62a_100000211248_100011218213 [0,1,0,0,0,0|2,0,0]=3 404 B9R0.8 COC(=O)C(C)SCSC 62a_100011218213_100000211248 [0,1,0,0,0,0|2,0,0]=3 405 B9R0.8 COC(=O)[C@H](N)COCF 34a_100000003586_100015361967 [0,1,0,0,0,0|3,0,0]=4 406 B9R0.8 COCCC(C)C(=O)OC 34a_100138415774_100000034942 [0,1,0,0,0,0|1,1,0]=3 407 B9R0.8 COCCN(C)C(=O)CO 240690a_100000743101_100000210174 [0,1,0,0,0,0|2,1,0]=4 408 B9R0.8 COCCN(C)C(=O)CO 527a_100000743101_100000210174 [0,1,0,0,0,0|2,1,0]=4 409 B9R0.8 COCSC(C)C(=O)OC 62a_100000211248_100000766300 [0,1,0,0,0,0|2,1,0]=4 410 B9R0.8 COCSC(C)C(=O)OC 62a_100000766300_100000211248 [0,1,0,0,0,0|2,1,0]=4 411 B9R0.8 CSCCC(O)C(=O)CF 1458a_100000685904_100015361967 [0,1,0,0,0,0|2,0,0]=3 412 B9R0.8 CSCCN(C)C(=O)CO 240690a_100000686725_100000210174 [0,1,0,0,0,0|2,0,0]=3 413 B9R0.8 CSCCN(C)C(=O)CO 527a_100000686725_100000210174 [0,1,0,0,0,0|2,0,0]=3 414 B9R0.8 CSCOC(C)C(=O)NN 34a_100000725659_100011218213 [0,1,0,0,0,0|3,0,0]=4 415 B9R0.13 C=C[C@H](NCCC)C(=O)O 269956a_100016992060_100000210207 [0,1,0,0,0,0|3,0,0]=4 416 B9R0.13 C=C[C@H](NCOC)C(=O)O 269956a_100016992060_100000766300 [0,1,0,0,0,0|2,1,0]=4 417 B9R0.13 C=C[C@H](NCSC)C(=O)O 269956a_100016992060_100011218213 [0,1,0,0,0,0|2,0,0]=3 418 B9R0.13 CCC(NCSC)C(=O)N 2230a_100000733705_100011218213 [0,1,0,0,0,0|3,0,0]=4 419 B9R0.13 CCC(NCSC)C(=O)N 34a_100000733705_100011218213 [0,1,0,0,0,0|3,0,0]=4 420 B9R0.13 CCC(SCSC)C(=O)N 62a_100000750255_100011218213 [0,1,0,0,0,0|3,0,0]=4 421 B9R0.13 CCC(SCSC)C(=O)N 62a_100011218213_100000750255 [0,1,0,0,0,0|3,0,0]=4 422 B9R0.13 CCCCC(CC)C(=O)C 1458a_100000070787_200011216223 [0,1,0,0,0,0|3,0,0]=4 423 B9R0.13 CCCCC(CC)C(=O)C 1458a_100000211130_200000210301 [0,1,0,0,0,0|3,0,0]=4 424 B9R0.13 CCCCC(CC)C(=O)[13CH3] 1458a_100000211130_200025704644 [0,1,0,0,0,0|3,0,0]=4 425 B9R0.13 CCCCC(NC)C(=O)N 2230a_106832991635_100000748834 [0,1,0,0,0,0|2,0,0]=3 426 B9R0.13 CCCCC(NC)C(=O)N 34a_100102657272_100000748834 [0,1,0,0,0,0|2,0,0]=3 427 B9R0.13 CCCCC(NC)C(=O)N 7a_106832991635_100000748834 [0,1,0,0,0,0|2,0,0]=3 428 B9R0.13 CCCCC(OC)C(=O)N 34a_100138415774_100000748834 [0,1,0,0,0,0|3,0,0]=4 429 B9R0.13 CCCCC(SC)C(=O)N 62a_100000748834_200000210301 [0,1,0,0,0,0|3,0,0]=4 430 B9R0.13 CCCCC(SC)C(=O)N 62a_200000210301_100000748834 [0,1,0,0,0,0|3,0,0]=4 431 B9R0.13 CCCCC(S[13CH3])C(=O)N 62a_100000748834_200025704644 [0,1,0,0,0,0|3,0,0]=4 432 B9R0.13 CCCCC(S[13CH3])C(=O)N 62a_200025704644_100000748834 [0,1,0,0,0,0|3,0,0]=4 433 B9R0.13 CCCC[C@H](NC)C(=O)N 2230a_100000124899_200000210301 [0,1,0,0,0,0|2,0,0]=3 434 B9R0.13 CCCC[C@H](NC)C(=O)N 34a_100000124899_200000210301 [0,1,0,0,0,0|2,0,0]=3 435 B9R0.13 CCCC[C@H](N[13CH3])C(=O)N 2230a_100000124899_200025704644 [0,1,0,0,0,0|2,0,0]=3 436 B9R0.13 CCCC[C@H](N[13CH3])C(=O)N 34a_100000124899_200025704644 [0,1,0,0,0,0|2,0,0]=3 437 B9R0.13 CCCNC(CO)C(=O)O 269956a_100000187304_100000210207 [0,1,0,0,0,0|3,0,0]=4 438 B9R0.13 CCCN[C@H](CC)C(=O)O 269956a_100000747097_100000210207 [0,1,0,0,0,0|3,0,0]=4 439 B9R0.13 CC[C@@H](NCOC)C(=O)O 269956a_100000747097_100000766300 [0,1,0,0,0,0|2,1,0]=4 440 B9R0.13 CC[C@@H](NCSC)C(=O)O 269956a_100000747097_100011218213 [0,1,0,0,0,0|2,0,0]=3 441 B9R0.13 CN[C@@H](CCSC)C(=O)N 2230a_100000119342_200000210301 [0,1,0,0,0,0|1,0,0]=2 442 B9R0.13 CN[C@@H](CCSC)C(=O)N 34a_100000119342_200000210301 [0,1,0,0,0,0|1,0,0]=2 443 B9R0.13 CN[C@@H](CCSC)C(=O)O 269956a_100000743919_200000210301 [0,1,0,0,0,0|0,0,0]=1 444 B9R0.13 CN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_200000210301 [0,1,0,0,0,0|0,1,0]=2 445 B9R0.13 COCNC(CO)C(=O)O 269956a_100000187304_100000766300 [0,1,0,0,0,0|2,1,0]=4 446 B9R0.13 CSCC[C@H](N[13CH3])C(=O)N 2230a_100000119342_200025704644 [0,1,0,0,0,0|1,0,0]=2 447 B9R0.13 CSCC[C@H](N[13CH3])C(=O)N 34a_100000119342_200025704644 [0,1,0,0,0,0|1,0,0]=2 448 B9R0.13 CSCC[C@H](N[13CH3])C(=O)O 269956a_100000743919_200025704644 [0,1,0,0,0,0|0,0,0]=1 449 B9R0.13 CSCNC(C#N)C(=O)N 2230a_100000039599_100011218213 [0,1,0,0,0,0|2,0,1]=4 450 B9R0.13 CSCNC(CO)C(=O)O 269956a_100000187304_100011218213 [0,1,0,0,0,0|2,0,0]=3 451 B9R0.13 CSCN[C@@H](CO)C(=O)N 2230a_100000729942_100011218213 [0,1,0,0,0,0|3,0,0]=4 452 B9R0.13 CSCN[C@@H](CO)C(=O)N 34a_100000729942_100011218213 [0,1,0,0,0,0|3,0,0]=4 453 B9R0.13 C[Se]CC[C@H](N[13CH3])C(=O)O 269956a_100020619752_200025704644 [0,1,0,0,0,0|0,1,0]=2 454 B9R0.42 CCC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000758301 [0,1,0,0,0,0|3,0,0]=4 455 B9R0.42 COC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009879195 [0,1,0,0,0,0|2,1,0]=4 456 B9R0.47 C#CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000688953 [0,1,0,0,0,0|2,0,1]=4 457 B9R0.47 C#CCNCC(C)C(=O)O 269956a_100000749485_100000184674 [0,1,0,0,0,0|2,0,1]=4 458 B9R0.47 C#CCNCC(F)C(=O)O 269956a_100000084737_100000184674 [0,1,0,0,0,0|2,0,1]=4 459 B9R0.47 C#CCOC[C@H](N)C(=O)N 34a_100000729942_100000184674 [0,1,0,0,0,0|2,0,1]=4 460 B9R0.47 C/C=C/CN[C@@H](C)C(=O)O 269956a_100000743915_100102629194 [0,1,0,0,0,0|2,0,1]=4 461 B9R0.47 C=C(C)C(C)NCCSC 269862a_100020590264_100011216138 [0,1,0,0,0,0|3,0,0]=4 462 B9R0.47 C=CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000754431 [0,1,0,0,0,0|2,0,1]=4 463 B9R0.47 C=CCNCC(C)C(=O)O 269956a_100000749485_100000210623 [0,1,0,0,0,0|2,0,1]=4 464 B9R0.47 C=CCNCC(F)C(=O)O 269956a_100000084737_100000210623 [0,1,0,0,0,0|2,0,1]=4 465 B9R0.47 C=CCOC[C@H](N)C(=O)N 34a_100000729942_100015514636 [0,1,0,0,0,0|2,0,1]=4 466 B9R0.47 CC#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000748600 [0,1,0,0,0,0|2,0,1]=4 467 B9R0.47 CC(CNCC#N)C(=O)O 269956a_100000749485_100011215382 [0,1,0,0,0,0|3,0,0]=4 468 B9R0.47 CC(CNCC=O)C(=O)O 269956a_100000749485_200015260668 [0,1,0,0,0,0|3,0,0]=4 469 B9R0.47 CC(CNCCF)C(=O)O 269956a_100000749485_100011217306 [0,1,0,0,0,0|3,0,0]=4 470 B9R0.47 CC(CNCCO)C(=O)O 269956a_100000749485_100000211926 [0,1,0,0,0,0|3,0,0]=4 471 B9R0.47 CCCCCC(C)C(=O)C 1458a_100000070787_200011218191 [0,1,0,0,0,0|3,0,0]=4 472 B9R0.47 CCCCCC(C)C(=O)C 1458a_100011215998_200000210301 [0,1,0,0,0,0|3,0,0]=4 473 B9R0.47 CCCCCC(C)C(=O)[13CH3] 1458a_100011215998_200025704644 [0,1,0,0,0,0|3,0,0]=4 474 B9R0.47 CCCCNC(C)C(=O)C 2230a_100000102301_100009814033 [0,1,0,0,0,0|3,0,0]=4 475 B9R0.47 CCCCNC(C)C(=O)C 7a_106832991798_100000179758 [0,1,0,0,0,0|3,0,0]=4 476 B9R0.47 CCCCNC(C)C(=O)N 2230a_100000102301_100000702099 [0,1,0,0,0,0|3,0,0]=4 477 B9R0.47 CCCCNC(C)C(=O)N 7a_106832991798_100000702099 [0,1,0,0,0,0|3,0,0]=4 478 B9R0.47 CCCCNC(F)C(=O)N 2230a_100000102301_100009813875 [0,1,0,0,0,0|3,0,0]=4 479 B9R0.47 CCCCNC(F)C(=O)N 7a_106832991798_100009813875 [0,1,0,0,0,0|3,0,0]=4 480 B9R0.47 CCCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210211 [0,1,0,0,0,0|2,0,0]=3 481 B9R0.47 CCCCN[C@H](C)C(=O)N 2230a_100000119354_100000210211 [0,1,0,0,0,0|3,0,0]=4 482 B9R0.47 CCCCN[C@H](C)C(=O)N 34a_100000119354_100000210210 [0,1,0,0,0,0|3,0,0]=4 483 B9R0.47 CCCCOC(C)C(=O)C 34a_100000212229_100000210210 [0,1,0,0,0,0|3,0,0]=4 484 B9R0.47 CCCCOC(C)C(=O)C 7a_100000210227_100000179758 [0,1,0,0,0,0|3,0,0]=4 485 B9R0.47 CCCCOC(C)C(=O)N 34a_100000210227_100000702099 [0,1,0,0,0,0|3,0,0]=4 486 B9R0.47 CCCCOC(C)C(=O)N 7a_100000210227_100000702099 [0,1,0,0,0,0|3,0,0]=4 487 B9R0.47 CCCCOC(F)C(=O)N 34a_100000210227_100009813875 [0,1,0,0,0,0|3,0,0]=4 488 B9R0.47 CCCCOC(F)C(=O)N 7a_100000210227_100009813875 [0,1,0,0,0,0|3,0,0]=4 489 B9R0.47 CCCCOC(F)C(=O)[O-] 34a_100000210227_100020610796 [0,1,0,0,0,0|2,0,1]=4 490 B9R0.47 CCCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210211 [0,1,0,0,0,0|2,0,1]=4 491 B9R0.47 CCCCO[C@H](C)C(=O)N 34a_100000731257_100000210210 [0,1,0,0,0,0|3,0,0]=4 492 B9R0.47 CCCCO[C@H](C)C(=O)N 7a_100000731257_100000210211 [0,1,0,0,0,0|3,0,0]=4 493 B9R0.47 CCCCSC(C)C(=O)C 1458a_100000191163_200000210301 [0,1,0,0,0,0|3,0,0]=4 494 B9R0.47 CCCCSC(C)C(=O)C 62a_100000210211_100009814033 [0,1,0,0,0,0|3,0,0]=4 495 B9R0.47 CCCCSC(C)C(=O)C 62a_100009814033_100000210210 [0,1,0,0,0,0|3,0,0]=4 496 B9R0.47 CCCCSC(C)C(=O)N 62a_100000210211_100000702099 [0,1,0,0,0,0|3,0,0]=4 497 B9R0.47 CCCCSC(C)C(=O)N 62a_100000702099_100000210210 [0,1,0,0,0,0|3,0,0]=4 498 B9R0.47 CCCCSC(C)C(=O)[13CH3] 1458a_100000191163_200025704644 [0,1,0,0,0,0|3,0,0]=4 499 B9R0.47 CCCCSC(F)C(=O)N 62a_100000210211_100009813875 [0,1,0,0,0,0|3,0,0]=4 500 B9R0.47 CCCCSC(F)C(=O)N 62a_100009813875_100000210210 [0,1,0,0,0,0|3,0,0]=4 501 B9R0.47 CCCCSC(F)C(=O)[O-] 62a_100000210211_100020610796 [0,1,0,0,0,0|2,0,1]=4 502 B9R0.47 CCCCSC(F)C(=O)[O-] 62a_100020610796_100000210210 [0,1,0,0,0,0|2,0,1]=4 503 B9R0.47 CCCNCC(C)C(=O)O 269956a_100000749485_100000210207 [0,1,0,0,0,0|2,0,0]=3 504 B9R0.47 CCCNCC(F)C(=O)O 269956a_100000084737_100000210207 [0,1,0,0,0,0|2,0,0]=3 505 B9R0.47 CCCOCC(C)C(=O)C 34a_100000032740_100000210303 [0,1,0,0,0,0|3,0,0]=4 506 B9R0.47 CCCOCC(C)C(=O)C 7a_100000032740_100000210303 [0,1,0,0,0,0|3,0,0]=4 507 B9R0.47 CCCOC[C@H](N)C(=O)N 34a_100000729942_100000210303 [0,1,0,0,0,0|2,0,0]=3 508 B9R0.47 CCOCN[C@@H](C)C(=O)O 269956a_100000743915_100000739092 [0,1,0,0,0,0|2,1,0]=4 509 B9R0.47 COCCNC(C)C(=O)C 2230a_100000209980_100009814033 [0,1,0,0,0,0|2,1,0]=4 510 B9R0.47 COCCNC(C)C(=O)N 2230a_100000209980_100000702099 [0,1,0,0,0,0|2,1,0]=4 511 B9R0.47 COCCNC(F)C(=O)N 2230a_100000209980_100009813875 [0,1,0,0,0,0|2,1,0]=4 512 B9R0.47 COCCN[C@@H](C)C(=O)O 269956a_100000743915_100000233755 [0,1,0,0,0,0|1,1,0]=3 513 B9R0.47 COCCN[C@H](C)C(=O)N 2230a_100000119354_100011201679 [0,1,0,0,0,0|2,1,0]=4 514 B9R0.47 COCCN[C@H](C)C(=O)N 34a_100000119354_100011201679 [0,1,0,0,0,0|2,1,0]=4 515 B9R0.47 COCCOC(C)C(=O)C 34a_100000212229_100011201679 [0,1,0,0,0,0|2,1,0]=4 516 B9R0.47 COCCOC(C)C(=O)N 34a_100000210237_100000702099 [0,1,0,0,0,0|2,1,0]=4 517 B9R0.47 COCCOC(F)C(=O)N 34a_100000210237_100009813875 [0,1,0,0,0,0|2,1,0]=4 518 B9R0.47 COCCOC(F)C(=O)[O-] 34a_100000210237_100020610796 [0,1,0,0,0,0|1,1,1]=4 519 B9R0.47 COCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000233755 [0,1,0,0,0,0|1,1,1]=4 520 B9R0.47 COCCO[C@H](C)C(=O)N 34a_100000731257_100011201679 [0,1,0,0,0,0|2,1,0]=4 521 B9R0.47 COCCO[C@H](C)C(=O)N 7a_100000731257_100000233755 [0,1,0,0,0,0|2,1,0]=4 522 B9R0.47 COCCSC(C)C(=O)C 62a_100000233755_100009814033 [0,1,0,0,0,0|2,1,0]=4 523 B9R0.47 COCCSC(C)C(=O)C 62a_100009814033_100000233755 [0,1,0,0,0,0|2,1,0]=4 524 B9R0.47 COCCSC(C)C(=O)N 62a_100000233755_100000702099 [0,1,0,0,0,0|2,1,0]=4 525 B9R0.47 COCCSC(C)C(=O)N 62a_100000702099_100000233755 [0,1,0,0,0,0|2,1,0]=4 526 B9R0.47 COCCSC(F)C(=O)N 62a_100000233755_100009813875 [0,1,0,0,0,0|2,1,0]=4 527 B9R0.47 COCCSC(F)C(=O)N 62a_100009813875_100000233755 [0,1,0,0,0,0|2,1,0]=4 528 B9R0.47 COCCSC(F)C(=O)[O-] 62a_100000233755_100020610796 [0,1,0,0,0,0|1,1,1]=4 529 B9R0.47 COCCSC(F)C(=O)[O-] 62a_100020610796_100000233755 [0,1,0,0,0,0|1,1,1]=4 530 B9R0.47 COCNCC(C)C(=O)O 269956a_100000749485_100000766300 [0,1,0,0,0,0|1,1,0]=3 531 B9R0.47 COCNCC(F)C(=O)O 269956a_100000084737_100000766300 [0,1,0,0,0,0|1,1,0]=3 532 B9R0.47 CSCCNC(=O)C(=O)N 240690a_100020590264_100011215815 [0,1,0,0,0,0|2,0,1]=4 533 B9R0.47 CSCCNC(C)C(=O)C 2230a_100020590264_100009814033 [0,1,0,0,0,0|2,0,0]=3 534 B9R0.47 CSCCNC(C)C(=O)N 2230a_100020590264_100000702099 [0,1,0,0,0,0|2,0,0]=3 535 B9R0.47 CSCCNC(F)C(=O)N 2230a_100020590264_100009813875 [0,1,0,0,0,0|2,0,0]=3 536 B9R0.47 CSCCN[C@@H](C)C(=O)O 269956a_100000743915_100000212216 [0,1,0,0,0,0|1,0,0]=2 537 B9R0.47 CSCCN[C@H](C)C(=O)N 2230a_100000119354_100000751147 [0,1,0,0,0,0|2,0,0]=3 538 B9R0.47 CSCCN[C@H](C)C(=O)N 34a_100000119354_100000212216 [0,1,0,0,0,0|2,0,0]=3 539 B9R0.47 CSCCOC(C)C(=O)C 34a_100000212229_100000212216 [0,1,0,0,0,0|2,0,0]=3 540 B9R0.47 CSCCOC(C)C(=O)C 7a_100000230434_100000179758 [0,1,0,0,0,0|2,0,0]=3 541 B9R0.47 CSCCOC(C)C(=O)N 34a_100000230434_100000702099 [0,1,0,0,0,0|2,0,0]=3 542 B9R0.47 CSCCOC(C)C(=O)N 7a_100000230434_100000702099 [0,1,0,0,0,0|2,0,0]=3 543 B9R0.47 CSCCOC(F)C(=O)N 34a_100000230434_100009813875 [0,1,0,0,0,0|2,0,0]=3 544 B9R0.47 CSCCOC(F)C(=O)N 7a_100000230434_100009813875 [0,1,0,0,0,0|2,0,0]=3 545 B9R0.47 CSCCOC(F)C(=O)[O-] 34a_100000230434_100020610796 [0,1,0,0,0,0|1,0,1]=3 546 B9R0.47 CSCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000212216 [0,1,0,0,0,0|1,0,1]=3 547 B9R0.47 CSCCO[C@H](C)C(=O)N 34a_100000731257_100000212216 [0,1,0,0,0,0|2,0,0]=3 548 B9R0.47 CSCCO[C@H](C)C(=O)N 7a_100000731257_100000212216 [0,1,0,0,0,0|2,0,0]=3 549 B9R0.47 CSCCSC(C)C(=O)C 62a_100000212216_100009814033 [0,1,0,0,0,0|2,0,0]=3 550 B9R0.47 CSCCSC(C)C(=O)C 62a_100009814033_100000751147 [0,1,0,0,0,0|2,0,0]=3 551 B9R0.47 CSCCSC(C)C(=O)N 62a_100000212216_100000702099 [0,1,0,0,0,0|2,0,0]=3 552 B9R0.47 CSCCSC(C)C(=O)N 62a_100000702099_100000751147 [0,1,0,0,0,0|2,0,0]=3 553 B9R0.47 CSCCSC(F)C(=O)N 62a_100000212216_100009813875 [0,1,0,0,0,0|2,0,0]=3 554 B9R0.47 CSCCSC(F)C(=O)N 62a_100009813875_100000751147 [0,1,0,0,0,0|2,0,0]=3 555 B9R0.47 CSCCSC(F)C(=O)[O-] 62a_100000212216_100020610796 [0,1,0,0,0,0|1,0,1]=3 556 B9R0.47 CSCCSC(F)C(=O)[O-] 62a_100020610796_100000751147 [0,1,0,0,0,0|1,0,1]=3 557 B9R0.47 CSCNCC(C)C(=O)O 269956a_100000749485_100011218213 [0,1,0,0,0,0|1,0,0]=2 558 B9R0.47 CSCNCC(F)C(=O)O 269956a_100000084737_100011218213 [0,1,0,0,0,0|1,0,0]=2 559 B9R0.47 CSCOCC(C)C(=O)C 34a_100000032740_100011218213 [0,1,0,0,0,0|2,0,0]=3 560 B9R0.47 CSCOCC(C)[N+](=O)[O-] 34a_100000039676_100011218213 [0,1,0,0,0,0|2,0,1]=4 561 B9R0.47 CSCOC[C@H](N)C(=O)N 34a_100000729942_100011218213 [0,1,0,0,0,0|1,0,0]=2 562 B9R0.47 CSCOC[C@H](N)C(C)C 34a_100011830312_100011218213 [0,1,0,0,0,0|2,0,1]=4 563 B9R0.47 CSCSCC(=O)C(=O)C 62a_100011218213_100011261029 [0,1,0,0,0,0|2,0,1]=4 564 B9R0.47 CSCSCC(=O)C(=O)C 62a_100011261029_100011218213 [0,1,0,0,0,0|2,0,1]=4 565 B9R0.47 C[C@H](NCCC#N)C(=O)O 269956a_100000743915_100011215226 [0,1,0,0,0,0|3,0,0]=4 566 B9R0.47 C[C@H](NCCCF)C(=O)O 269956a_100000743915_100011934791 [0,1,0,0,0,0|3,0,0]=4 567 B9R0.47 C[C@H](NCCCO)C(=O)O 269956a_100000743915_100011215043 [0,1,0,0,0,0|3,0,0]=4 568 B9R0.47 C[C@H](NCSC#N)C(=O)O 269956a_100000743915_100000211825 [0,1,0,0,0,0|2,0,1]=4 569 B9R0.47 N#CCNCC(F)C(=O)O 269956a_100000084737_100011215382 [0,1,0,0,0,0|3,0,0]=4 570 B9R0.47 NC(=O)[C@@H](N)COCC=O 34a_100000729942_200009817547 [0,1,0,0,0,0|3,0,0]=4 571 B9R0.47 NC(=O)[C@@H](N)COCCF 34a_100000729942_100011217306 [0,1,0,0,0,0|3,0,0]=4 572 B9R0.47 NC(=O)[C@@H](N)COCCO 34a_100000729942_100000211926 [0,1,0,0,0,0|3,0,0]=4 573 B9R0.47 O=C(O)C(F)CNCCF 269956a_100000084737_100011217306 [0,1,0,0,0,0|3,0,0]=4 574 B9R0.47 O=C(O)C(F)CNCCO 269956a_100000084737_100000211926 [0,1,0,0,0,0|3,0,0]=4 575 B9R0.47 O=CCNCC(F)C(=O)O 269956a_100000084737_200015260668 [0,1,0,0,0,0|3,0,0]=4 576 B9R0.51 CCCCC(C)(C)C(=O)C 1458a_100011216040_200000210301 [0,1,0,0,0,0|3,0,0]=4 577 B9R0.51 CCCCC(C)(C)C(=O)[13CH3] 1458a_100011216040_200025704644 [0,1,0,0,0,0|3,0,0]=4 578 B9R0.51 CCCCC(C)(O)C(=O)C 1458a_100000137666_200000210301 [0,1,0,0,0,0|3,0,0]=4 579 B9R0.51 CCCCC(C)(O)C(=O)[13CH3] 1458a_100000137666_200025704644 [0,1,0,0,0,0|3,0,0]=4 580 B9R0.51 CCCCC(F)(F)C(=O)C 1458a_100000100317_200000210301 [0,1,0,0,0,0|3,0,0]=4 581 B9R0.51 CCCCC(F)(F)C(=O)[13CH3] 1458a_100000100317_200025704644 [0,1,0,0,0,0|3,0,0]=4 582 B9R0.51 CCNCC(C)(C)C(=O)O 269956a_100000693527_100000210202 [0,1,0,0,0,0|3,0,0]=4 583 B9R0.51 CCNCC(F)(F)C(=O)O 269956a_100000734215_100000210202 [0,1,0,0,0,0|3,0,0]=4 584 B9R0.51 CSCNC(C)(C)C(=O)N 2230a_100000743658_100011218213 [0,1,0,0,0,0|3,0,0]=4 585 B9R0.51 CSCNC(C)(C)C(=O)N 34a_100000743658_100011218213 [0,1,0,0,0,0|3,0,0]=4 586 B9R0.51 CSCOC(C)(C)C(=O)C 34a_100000747739_100011218213 [0,1,0,0,0,0|3,0,0]=4 587 B9R0.51 CSCOC(C)(C)C(=O)N 34a_100011626353_100011218213 [0,1,0,0,0,0|3,0,0]=4 588 B9R0.51 CSCSC(C)(C)C(=O)C 62a_100000075568_100011218213 [0,1,0,0,0,0|3,0,0]=4 589 B9R0.51 CSCSC(C)(C)C(=O)C 62a_100011218213_100000075568 [0,1,0,0,0,0|3,0,0]=4 590 B9R0.51 CSCSC(C)(C)C(=O)N 62a_100000702505_100011218213 [0,1,0,0,0,0|3,0,0]=4 591 B9R0.51 CSCSC(C)(C)C(=O)N 62a_100011218213_100000702505 [0,1,0,0,0,0|3,0,0]=4 592 B9R0.51 CSCSC(F)(F)C(=O)N 62a_100009811971_100011218213 [0,1,0,0,0,0|3,0,0]=4 593 B9R0.51 CSCSC(F)(F)C(=O)N 62a_100011218213_100009811971 [0,1,0,0,0,0|3,0,0]=4 594 B9R0.51 CSCSC(F)(F)C(=O)[O-] 62a_100000745680_100011218213 [0,1,0,0,0,0|2,0,1]=4 595 B9R0.51 CSCSC(F)(F)C(=O)[O-] 62a_100011218213_100000745680 [0,1,0,0,0,0|2,0,1]=4 596 B9R1.6 CC(=O)C1CCCCC1 1458a_100000070787_100000210327 [0,0,0,1,0,0|3,0,0]=4 597 B9R1.6 CC(=O)C1CCCCC1 1458a_100000210647_200000210301 [0,0,0,1,0,0|3,0,0]=4 598 B9R1.6 CC(=O)C1CCCCO1 1458a_100000748299_200000210301 [0,0,0,1,0,0|3,0,0]=4 599 B9R1.6 CC(=O)C1CCOCC1 1458a_100000070787_100011324220 [0,0,0,1,0,0|2,1,0]=4 600 B9R1.6 CC(=O)C1CCOCC1 1458a_100000195482_200000210301 [0,0,0,1,0,0|2,1,0]=4 601 B9R1.6 CC(=O)C1CCSCC1 1458a_100000755232_200000210301 [0,0,0,1,0,0|2,0,0]=3 602 B9R1.6 CC(=O)N1CCSCC1 11a_100000737611_100015343762 [0,0,0,1,0,0|3,0,0]=4 603 B9R1.6 CC(=O)N1CCSCC1 240690a_100000737611_100015343762 [0,0,0,1,0,0|3,0,0]=4 604 B9R1.6 CC(=O)N1CCSCC1 527a_100000737611_100103153847 [0,0,0,1,0,0|3,0,0]=4 605 B9R1.6 [13CH3]C(=O)C1CCCCC1 1458a_100000210647_200025704644 [0,0,0,1,0,0|3,0,0]=4 606 B9R1.6 [13CH3]C(=O)C1CCCCO1 1458a_100000748299_200025704644 [0,0,0,1,0,0|3,0,0]=4 607 B9R1.6 [13CH3]C(=O)C1CCOCC1 1458a_100000195482_200025704644 [0,0,0,1,0,0|2,1,0]=4 608 B9R1.6 [13CH3]C(=O)C1CCSCC1 1458a_100000755232_200025704644 [0,0,0,1,0,0|2,0,0]=3 609 B9R1.23 CC1=CC(OC1=O)S[13CH3] 62a_200009893386_200025704644 [0,0,0,1,0,0|1,0,2]=4 610 B9R1.23 CC1=CC(OC1=O)S[13CH3] 62a_200025704644_200009893386 [0,0,0,1,0,0|1,0,2]=4 611 B9R1.23 CSC1C=C(C(=O)O1)C 62a_200000210301_200009893386 [0,0,0,1,0,0|1,0,2]=4 612 B9R1.23 CSC1C=C(C(=O)O1)C 62a_200009893386_200000210301 [0,0,0,1,0,0|1,0,2]=4 613 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [0,0,0,1,0,0|3,0,0]=4 614 B9R1.35 CC(=O)C1CCN(C1)C 1458a_100000739633_200000210301 [0,0,0,1,0,0|3,0,0]=4 615 B9R1.35 CN1CCC(C1)C(=O)N 2230a_100000752358_200000210301 [0,0,0,1,0,0|3,0,0]=4 616 B9R1.35 CN1CCC(C1)C(=O)N 269982a_100000752358_200000210301 [0,0,0,1,0,0|3,0,0]=4 617 B9R1.35 CN1CCC(C1)C(=O)N 34a_100000752358_200000210301 [0,0,0,1,0,0|3,0,0]=4 618 B9R1.35 CN1CCC(C1)C(=O)[13CH3] 1458a_100000739633_200025704644 [0,0,0,1,0,0|3,0,0]=4 619 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [0,0,0,1,0,0|3,0,0]=4 620 B9R1.35 [13CH3]N1CCC(C1)C(=O)N 2230a_100000752358_200025704644 [0,0,0,1,0,0|3,0,0]=4 621 B9R1.35 [13CH3]N1CCC(C1)C(=O)N 269982a_100000752358_200025704644 [0,0,0,1,0,0|3,0,0]=4 622 B9R1.35 [13CH3]N1CCC(C1)C(=O)N 34a_100000752358_200025704644 [0,0,0,1,0,0|3,0,0]=4 623 B9R1.39 CNCCC1CCC1=O 2230a_106832991635_200016118888 [0,0,0,1,0,0|3,0,0]=4 624 B9R1.39 CNCCC1CCC1=O 7a_106832991635_200016118888 [0,0,0,1,0,0|3,0,0]=4 625 B9R1.39 CSCCC1CCC1=O 62a_200000210301_200016118888 [0,0,0,1,0,0|2,0,0]=3 626 B9R1.39 CSCCC1CCC1=O 62a_200016118888_200000210301 [0,0,0,1,0,0|2,0,0]=3 627 B9R1.39 CSCSC1CCC1=O 62a_100009892977_100011218213 [0,0,0,1,0,0|3,0,0]=4 628 B9R1.39 CSCSC1CCC1=O 62a_100011218213_100009892977 [0,0,0,1,0,0|3,0,0]=4 629 B9R1.39 [13CH3]SCCC1CCC1=O 62a_200016118888_200025704644 [0,0,0,1,0,0|2,0,0]=3 630 B9R1.39 [13CH3]SCCC1CCC1=O 62a_200025704644_200016118888 [0,0,0,1,0,0|2,0,0]=3 631 B9R1.95 CN[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_200000210301 [0,0,0,1,0,0|2,0,0]=3 632 B9R1.95 COC1CC(C1)C(=O)C 1458a_100011999411_200000210301 [0,0,0,1,0,0|2,1,0]=4 633 B9R1.95 COC1CC(C1)C(=O)[13CH3] 1458a_100011999411_200025704644 [0,0,0,1,0,0|2,1,0]=4 634 B9R1.95 CSC1CN(C1)C(=O)C 11a_100016990038_100015343762 [0,0,0,1,0,0|3,0,0]=4 635 B9R1.95 CSC1CN(C1)C(=O)C 1626a_100016990038_100015343762 [0,0,0,1,0,0|3,0,0]=4 636 B9R1.95 CSC1CN(C1)C(=O)C 240690a_100016990038_100015343762 [0,0,0,1,0,0|3,0,0]=4 637 B9R1.95 CSC1CN(C1)C(=O)C 527a_100016990038_100103153847 [0,0,0,1,0,0|3,0,0]=4 638 B9R1.95 [13CH3]N[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_200025704644 [0,0,0,1,0,0|2,0,0]=3 639 B9R1.112 C[C@H](NC1CC1)C(=O)O 269956a_100000743915_100000211595 [0,0,0,1,0,0|3,0,0]=4 640 B9R1.163 CC(=O)C1(CCCC1)C 1458a_100000239728_200000210301 [0,0,0,1,0,0|3,0,0]=4 641 B9R1.163 CC(=O)C1(CCCC1)O 1458a_100000242637_200000210301 [0,0,0,1,0,0|3,0,0]=4 642 B9R1.163 CC1(CCCC1)C(=O)[13CH3] 1458a_100000239728_200025704644 [0,0,0,1,0,0|3,0,0]=4 643 B9R1.163 [13CH3]C(=O)C1(CCCC1)O 1458a_100000242637_200025704644 [0,0,0,1,0,0|3,0,0]=4 644 B9R0.4 CCCCC(C)NC(=O)C 11a_100000126638_100015343762 [0,0,0,0,0,1|3,0,0]=4 645 B9R0.4 CCCCC(C)NC(=O)C 1626a_100000126638_100015343762 [0,0,0,0,0,1|3,0,0]=4 646 B9R0.4 CCCCC(C)NC(=O)C 240690a_100000126638_100015343762 [0,0,0,0,0,1|3,0,0]=4 647 B9R0.4 CCCCC(C)NC(=O)C 527a_100000126638_100103153847 [0,0,0,0,0,1|3,0,0]=4 648 B9R0.4 CCCCN(C)CC(=O)O 269956a_100000746989_100000210211 [0,0,0,0,0,1|3,0,0]=4 649 B9R0.4 CCNCC(O)CC(=O)O 269956a_100011218706_100000210202 [0,0,0,0,0,1|3,0,0]=4 650 B9R0.4 COCCN(C)CC(=O)O 269956a_100000746989_100000233755 [0,0,0,0,0,1|2,1,0]=4 651 B9R0.4 CSCCC(=O)CC(=O)N 1458a_100000174002_100000187820 [0,0,0,0,0,1|2,0,1]=4 652 B9R0.4 CSCCC(=O)CC(=O)N 1458a_100134613110_100000751147 [0,0,0,0,0,1|2,0,1]=4 653 B9R0.4 CSCCC(=O)CC(=O)[O-] 1458a_100000174002_100020667443 [0,0,0,0,0,1|1,0,2]=4 654 B9R0.4 CSCCC(=O)NC(=O)N 62a_200000210301_100000237605 [0,0,0,0,0,1|2,0,1]=4 655 B9R0.4 CSCCN(C)CC(=O)N 2230a_100000686725_100000747473 [0,0,0,0,0,1|3,0,0]=4 656 B9R0.4 CSCCN(C)CC(=O)N 2230a_100000739694_100000751147 [0,0,0,0,0,1|3,0,0]=4 657 B9R0.4 CSCCN(C)CC(=O)N 269982a_100000686725_100000187820 [0,0,0,0,0,1|3,0,0]=4 658 B9R0.4 CSCCN(C)CC(=O)O 269956a_100000746989_100000212216 [0,0,0,0,0,1|2,0,0]=3 659 B9R0.4 CSCCN(C)CC(=O)[O-] 269982a_100000686725_100020667443 [0,0,0,0,0,1|2,0,1]=4 660 B9R0.4 CSCSC(C)OC(=O)C 62a_100009818208_100011218213 [0,0,0,0,0,1|3,0,0]=4 661 B9R0.4 CSCSC(C)OC(=O)C 62a_100011218213_100009818208 [0,0,0,0,0,1|3,0,0]=4 662 B9R0.4 [13CH3]SCCC(=O)NC(=O)N 62a_200025704644_100000237605 [0,0,0,0,0,1|2,0,1]=4 663 B6R0.1 C=CC(O)CSC 62a_100000730141_200000210301 [2,0,0,0,0,0|2,0,0]=4 664 B6R0.1 C=CC(O)CSC 62a_200000210301_100000730141 [2,0,0,0,0,0|2,0,0]=4 665 B6R0.1 C=CC(O)CS[13CH3] 62a_100000730141_200025704644 [2,0,0,0,0,0|2,0,0]=4 666 B6R0.1 C=CC(O)CS[13CH3] 62a_200025704644_100000730141 [2,0,0,0,0,0|2,0,0]=4 667 B6R0.1 C=C[C@H](N)COC 34a_100016989147_200000210301 [2,0,0,0,0,0|1,1,0]=4 668 B6R0.1 C=C[C@H](N)CO[13CH3] 34a_100016989147_200025704644 [2,0,0,0,0,0|1,1,0]=4 669 B6R0.1 CSCC(O)CO 62a_100011219619_200000210301 [2,0,0,0,0,0|1,0,1]=4 670 B6R0.1 CSCC(O)CO 62a_200000210301_100011219619 [2,0,0,0,0,0|1,0,1]=4 671 B6R0.1 CSC[C@@H](C)CO 62a_100000059175_200000210301 [2,0,0,0,0,0|1,0,1]=4 672 B6R0.1 CSC[C@@H](C)CO 62a_200000210301_100000059175 [2,0,0,0,0,0|1,0,1]=4 673 B6R0.1 CSC[C@@H](O)CO 62a_100009815848_200000210301 [2,0,0,0,0,0|1,0,1]=4 674 B6R0.1 CSC[C@@H](O)CO 62a_200000210301_100009815848 [2,0,0,0,0,0|1,0,1]=4 675 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_100000059175_200025704644 [2,0,0,0,0,0|1,0,1]=4 676 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_200025704644_100000059175 [2,0,0,0,0,0|1,0,1]=4 677 B6R0.1 [13CH3]SCC(O)CO 62a_100011219619_200025704644 [2,0,0,0,0,0|1,0,1]=4 678 B6R0.1 [13CH3]SCC(O)CO 62a_200025704644_100011219619 [2,0,0,0,0,0|1,0,1]=4 679 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_100009815848_200025704644 [2,0,0,0,0,0|1,0,1]=4 680 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_200025704644_100009815848 [2,0,0,0,0,0|1,0,1]=4 681 B6R0.4 C=C(C)CCSC 62a_100000730704_200000210301 [2,0,0,0,0,0|1,0,1]=4 682 B6R0.4 C=C(C)CCSC 62a_200000210301_100000730704 [2,0,0,0,0,0|1,0,1]=4 683 B6R0.4 C=C(C)CCS[13CH3] 62a_100000730704_200025704644 [2,0,0,0,0,0|1,0,1]=4 684 B6R0.4 C=C(C)CCS[13CH3] 62a_200025704644_100000730704 [2,0,0,0,0,0|1,0,1]=4 685 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [2,0,0,0,0,0|2,0,0]=4 686 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [2,0,0,0,0,0|1,1,0]=4 687 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [2,0,0,0,0,0|1,1,0]=4 688 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [2,0,0,0,0,0|1,1,0]=4 689 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [2,0,0,0,0,0|1,0,0]=3 690 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [2,0,0,0,0,0|1,0,0]=3 691 B6R0.4 CC(=O)OCS[13CH3] 62a_100000076356_200025704644 [2,0,0,0,0,0|2,0,0]=4 692 B6R0.4 CC(=O)OCS[13CH3] 62a_200025704644_100000076356 [2,0,0,0,0,0|2,0,0]=4 693 B6R0.4 CC(C)CCS[13CH3] 62a_100000210312_200025704644 [2,0,0,0,0,0|1,0,1]=4 694 B6R0.4 CC(C)CCS[13CH3] 62a_200025704644_100000210312 [2,0,0,0,0,0|1,0,1]=4 695 B6R0.4 CC(O)CCN[13CH3] 2230a_200000755665_200025704644 [2,0,0,0,0,0|2,0,0]=4 696 B6R0.4 CC(O)CCS[13CH3] 62a_100012276601_200025704644 [2,0,0,0,0,0|1,0,0]=3 697 B6R0.4 CC(O)CCS[13CH3] 62a_200025704644_100012276601 [2,0,0,0,0,0|1,0,0]=3 698 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [2,0,0,0,0,0|1,0,0]=3 699 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [2,0,0,0,0,0|1,0,0]=3 700 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [2,0,0,0,0,0|1,0,0]=3 701 B6R0.4 CCCNC(=O)C 11a_100020643023_100015343762 [2,0,0,0,0,0|2,0,0]=4 702 B6R0.4 CCCNC(=O)C 1626a_100020643023_100015343762 [2,0,0,0,0,0|2,0,0]=4 703 B6R0.4 CCCNC(=O)C 240690a_100020643023_100015343762 [2,0,0,0,0,0|2,0,0]=4 704 B6R0.4 CCCNC(=O)C 527a_100020643023_100103153847 [2,0,0,0,0,0|2,0,0]=4 705 B6R0.4 CCNCC(=O)N 2230a_100000711301_100000210202 [2,0,0,0,0,0|2,0,0]=4 706 B6R0.4 CCNCC(=O)N 2230a_100015525214_100000747473 [2,0,0,0,0,0|2,0,0]=4 707 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [2,0,0,0,0,0|1,0,0]=3 708 B6R0.4 CCOCC(=O)C 1458a_100000211967_200000210301 [2,0,0,0,0,0|2,0,0]=4 709 B6R0.4 CCOCC(=O)C 34a_100000211253_100000210202 [2,0,0,0,0,0|2,0,0]=4 710 B6R0.4 CCOCC(=O)N 34a_100121572206_100000187820 [2,0,0,0,0,0|2,0,0]=4 711 B6R0.4 CCOCC(=O)[13CH3] 1458a_100000211967_200025704644 [2,0,0,0,0,0|2,0,0]=4 712 B6R0.4 CCOCC(=O)[O-] 34a_100121572206_100020667443 [2,0,0,0,0,0|1,0,1]=4 713 B6R0.4 CCSCC(=O)C 1458a_100000230394_200000210301 [2,0,0,0,0,0|2,0,0]=4 714 B6R0.4 CCSCC(=O)N 62a_100000210202_100000747473 [2,0,0,0,0,0|2,0,0]=4 715 B6R0.4 CCSCC(=O)N 62a_100000747473_100000210202 [2,0,0,0,0,0|2,0,0]=4 716 B6R0.4 CCSCC(=O)[13CH3] 1458a_100000230394_200025704644 [2,0,0,0,0,0|2,0,0]=4 717 B6R0.4 CCSCC(=O)[O-] 62a_100000210202_100020667443 [2,0,0,0,0,0|1,0,1]=4 718 B6R0.4 CCSCC(=O)[O-] 62a_100020667443_100000210202 [2,0,0,0,0,0|1,0,1]=4 719 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [2,0,0,0,0,0|2,0,0]=4 720 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [2,0,0,0,0,0|1,0,1]=4 721 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [2,0,0,0,0,0|1,0,1]=4 722 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [2,0,0,0,0,0|1,0,1]=4 723 B6R0.4 CNCCC(C)O 2230a_106832991635_100012276601 [2,0,0,0,0,0|2,0,0]=4 724 B6R0.4 CNCCC(C)O 2230a_200000755665_200000210301 [2,0,0,0,0,0|2,0,0]=4 725 B6R0.4 CNCCC(C)O 34a_100102657272_100012276601 [2,0,0,0,0,0|2,0,0]=4 726 B6R0.4 CNCCC(C)O 7a_106832991635_100012276601 [2,0,0,0,0,0|2,0,0]=4 727 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [2,0,0,0,0,0|2,0,0]=4 728 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [2,0,0,0,0,0|1,1,0]=4 729 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [2,0,0,0,0,0|1,1,0]=4 730 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [2,0,0,0,0,0|1,1,0]=4 731 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [2,0,0,0,0,0|1,1,0]=4 732 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [2,0,0,0,0,0|0,1,1]=4 733 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [2,0,0,0,0,0|0,1,1]=4 734 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [2,0,0,0,0,0|0,1,1]=4 735 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [2,0,0,0,0,0|1,1,0]=4 736 B6R0.4 COCCC(C)O 34a_100138415774_100012276601 [2,0,0,0,0,0|1,1,0]=4 737 B6R0.4 COCC[C@@H](C)N 34a_100000706166_200000210301 [2,0,0,0,0,0|0,1,1]=4 738 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [2,0,0,0,0,0|1,0,0]=3 739 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [2,0,0,0,0,0|1,0,0]=3 740 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [2,0,0,0,0,0|1,0,0]=3 741 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [2,0,0,0,0,0|1,0,0]=3 742 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [2,0,0,0,0,0|0,0,1]=3 743 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [2,0,0,0,0,0|0,0,1]=3 744 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [2,0,0,0,0,0|1,0,0]=3 745 B6R0.4 CSCCC(C)C 62a_100000210312_200000210301 [2,0,0,0,0,0|1,0,1]=4 746 B6R0.4 CSCCC(C)C 62a_200000210301_100000210312 [2,0,0,0,0,0|1,0,1]=4 747 B6R0.4 CSCCC(C)O 62a_100012276601_200000210301 [2,0,0,0,0,0|1,0,0]=3 748 B6R0.4 CSCCC(C)O 62a_200000210301_100012276601 [2,0,0,0,0,0|1,0,0]=3 749 B6R0.4 CSCOC(=O)C 62a_100000076356_200000210301 [2,0,0,0,0,0|2,0,0]=4 750 B6R0.4 CSCOC(=O)C 62a_200000210301_100000076356 [2,0,0,0,0,0|2,0,0]=4 751 B6R0.4 C[C@@H](N)CCO[13CH3] 34a_100000706166_200025704644 [2,0,0,0,0,0|0,1,1]=4 752 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [2,0,0,0,0,0|2,0,0]=4 753 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [2,0,0,0,0,0|2,0,0]=4 754 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [2,0,0,0,0,0|0,1,1]=4 755 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [2,0,0,0,0,0|0,1,1]=4 756 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [2,0,0,0,0,0|0,0,1]=3 757 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [2,0,0,0,0,0|0,0,1]=3 758 B6R0.6 C#CCCCSC 62a_100011215417_200000210301 [2,0,0,0,0,0|1,0,1]=4 759 B6R0.6 C#CCCCSC 62a_200000210301_100011215417 [2,0,0,0,0,0|1,0,1]=4 760 B6R0.6 C#CCCCS[13CH3] 62a_100011215417_200025704644 [2,0,0,0,0,0|1,0,1]=4 761 B6R0.6 C#CCCCS[13CH3] 62a_200025704644_100011215417 [2,0,0,0,0,0|1,0,1]=4 762 B6R0.6 C=CCCCNC 2230a_100000700776_200000210301 [2,0,0,0,0,0|2,0,0]=4 763 B6R0.6 C=CCCCNC 2230a_106832991635_100011713584 [2,0,0,0,0,0|2,0,0]=4 764 B6R0.6 C=CCCCNC 34a_100000700776_200000210301 [2,0,0,0,0,0|2,0,0]=4 765 B6R0.6 C=CCCCNC 34a_100102657272_100000757094 [2,0,0,0,0,0|2,0,0]=4 766 B6R0.6 C=CCCCNC 7a_106832991635_100000757094 [2,0,0,0,0,0|2,0,0]=4 767 B6R0.6 C=CCCCN[13CH3] 2230a_100000700776_200025704644 [2,0,0,0,0,0|2,0,0]=4 768 B6R0.6 C=CCCCN[13CH3] 34a_100000700776_200025704644 [2,0,0,0,0,0|2,0,0]=4 769 B6R0.6 C=CCCCOC 34a_100000758997_200000210301 [2,0,0,0,0,0|1,1,0]=4 770 B6R0.6 C=CCCCOC 34a_100138415774_100000757094 [2,0,0,0,0,0|1,1,0]=4 771 B6R0.6 C=CCCCOC 7a_100000758997_200000210301 [2,0,0,0,0,0|1,1,0]=4 772 B6R0.6 C=CCCCO[13CH3] 34a_100000758997_200025704644 [2,0,0,0,0,0|1,1,0]=4 773 B6R0.6 C=CCCCO[13CH3] 7a_100000758997_200025704644 [2,0,0,0,0,0|1,1,0]=4 774 B6R0.6 C=CCCCSC 62a_100011713584_200000210301 [2,0,0,0,0,0|1,0,0]=3 775 B6R0.6 C=CCCCSC 62a_200000210301_100000757094 [2,0,0,0,0,0|1,0,0]=3 776 B6R0.6 C=CCCCS[13CH3] 62a_100011713584_200025704644 [2,0,0,0,0,0|1,0,0]=3 777 B6R0.6 C=CCCCS[13CH3] 62a_200025704644_100000757094 [2,0,0,0,0,0|1,0,0]=3 778 B6R0.6 C=CCNCSC 2230a_100020586998_100011218213 [2,0,0,0,0,0|2,0,0]=4 779 B6R0.6 C=CCOCSC 34a_200000210373_100011218213 [2,0,0,0,0,0|2,0,0]=4 780 B6R0.6 C=CCSCSC 62a_100000210623_100011218213 [2,0,0,0,0,0|2,0,0]=4 781 B6R0.6 C=CCSCSC 62a_100011218213_100000210623 [2,0,0,0,0,0|2,0,0]=4 782 B6R0.6 C=COCCSC 62a_100000039644_200000210301 [2,0,0,0,0,0|2,0,0]=4 783 B6R0.6 C=COCCSC 62a_200000210301_100000039644 [2,0,0,0,0,0|2,0,0]=4 784 B6R0.6 C=COCCS[13CH3] 62a_100000039644_200025704644 [2,0,0,0,0,0|2,0,0]=4 785 B6R0.6 C=COCCS[13CH3] 62a_200025704644_100000039644 [2,0,0,0,0,0|2,0,0]=4 786 B6R0.6 CCCCCSC 62a_100000210326_200000210301 [2,0,0,0,0,0|1,0,1]=4 787 B6R0.6 CCCCCSC 62a_200000210301_100000210326 [2,0,0,0,0,0|1,0,1]=4 788 B6R0.6 CCCCCS[13CH3] 62a_100000210326_200025704644 [2,0,0,0,0,0|1,0,1]=4 789 B6R0.6 CCCCCS[13CH3] 62a_200025704644_100000210326 [2,0,0,0,0,0|1,0,1]=4 790 B6R0.6 CCCOCC=O 34a_100000210258_200009817547 [2,0,0,0,0,0|2,0,0]=4 791 B6R0.6 CCCSCC=O 62a_100000210303_200015260668 [2,0,0,0,0,0|2,0,0]=4 792 B6R0.6 CCCSCC=O 62a_200015260668_100000210303 [2,0,0,0,0,0|2,0,0]=4 793 B6R0.6 CNCCCC=O 2230a_106832991635_200011292268 [2,0,0,0,0,0|1,0,0]=3 794 B6R0.6 CNCCCC=O 7a_106832991635_200011292268 [2,0,0,0,0,0|1,0,0]=3 795 B6R0.6 CNCCCCO 2230a_100000750430_200000210301 [2,0,0,0,0,0|1,0,1]=4 796 B6R0.6 CNCCCCO 2230a_106832991635_100000210776 [2,0,0,0,0,0|1,0,1]=4 797 B6R0.6 CNCCCCO 34a_100000750430_200000210301 [2,0,0,0,0,0|1,0,1]=4 798 B6R0.6 CNCCCCO 34a_100102657272_100011216708 [2,0,0,0,0,0|1,0,1]=4 799 B6R0.6 CNCCCCO 7a_106832991635_100000210776 [2,0,0,0,0,0|1,0,1]=4 800 B6R0.6 CNCCCSC 2230a_100000749238_200000210301 [2,0,0,0,0,0|2,0,0]=4 801 B6R0.6 COCCCCO 34a_100138415774_100011216708 [2,0,0,0,0,0|0,1,1]=4 802 B6R0.6 COCCCSC 34a_100000690336_200000210301 [2,0,0,0,0,0|2,0,0]=4 803 B6R0.6 COCCCSC 62a_100000709357_200000210301 [2,0,0,0,0,0|2,0,0]=4 804 B6R0.6 COCCCSC 62a_200000210301_100000709357 [2,0,0,0,0,0|2,0,0]=4 805 B6R0.6 COCCCSC 7a_100000690336_200000210301 [2,0,0,0,0,0|2,0,0]=4 806 B6R0.6 COCCCS[13CH3] 62a_100000709357_200025704644 [2,0,0,0,0,0|2,0,0]=4 807 B6R0.6 COCCCS[13CH3] 62a_200025704644_100000709357 [2,0,0,0,0,0|2,0,0]=4 808 B6R0.6 COCSCC=O 62a_100000766300_200015260668 [2,0,0,0,0,0|1,1,0]=4 809 B6R0.6 COCSCC=O 62a_200015260668_100000766300 [2,0,0,0,0,0|1,1,0]=4 810 B6R0.6 CSCCCC#N 62a_100000687738_200000210301 [2,0,0,0,0,0|1,0,1]=4 811 B6R0.6 CSCCCC#N 62a_200000210301_100000687738 [2,0,0,0,0,0|1,0,1]=4 812 B6R0.6 CSCCCC=O 62a_200000210301_200011292268 [2,0,0,0,0,0|0,0,0]=2 813 B6R0.6 CSCCCC=O 62a_200011292268_200000210301 [2,0,0,0,0,0|0,0,0]=2 814 B6R0.6 CSCCCCF 62a_100000729493_200000210301 [2,0,0,0,0,0|1,0,1]=4 815 B6R0.6 CSCCCCF 62a_200000210301_100000729493 [2,0,0,0,0,0|1,0,1]=4 816 B6R0.6 CSCCCCO 62a_100000210776_200000210301 [2,0,0,0,0,0|0,0,1]=3 817 B6R0.6 CSCCCCO 62a_200000210301_100000210776 [2,0,0,0,0,0|0,0,1]=3 818 B6R0.6 CSCCCN[13CH3] 2230a_100000749238_200025704644 [2,0,0,0,0,0|2,0,0]=4 819 B6R0.6 CSCCCO[13CH3] 34a_100000690336_200025704644 [2,0,0,0,0,0|2,0,0]=4 820 B6R0.6 CSCCCO[13CH3] 7a_100000690336_200025704644 [2,0,0,0,0,0|2,0,0]=4 821 B6R0.6 CSCNCCO 2230a_100016997473_100011218213 [2,0,0,0,0,0|1,0,1]=4 822 B6R0.6 CSCNCCO 34a_100016990907_100011218213 [2,0,0,0,0,0|1,0,1]=4 823 B6R0.6 CSCSCC=O 62a_100011218213_200015260668 [2,0,0,0,0,0|1,0,0]=3 824 B6R0.6 CSCSCC=O 62a_200015260668_100011218213 [2,0,0,0,0,0|1,0,0]=3 825 B6R0.6 CSCSCCO 62a_100000211926_100011218213 [2,0,0,0,0,0|1,0,1]=4 826 B6R0.6 CSCSCCO 62a_100011218213_100000211926 [2,0,0,0,0,0|1,0,1]=4 827 B6R0.6 [13CH3]NCCCCO 2230a_100000750430_200025704644 [2,0,0,0,0,0|1,0,1]=4 828 B6R0.6 [13CH3]NCCCCO 34a_100000750430_200025704644 [2,0,0,0,0,0|1,0,1]=4 829 B6R0.6 [13CH3]SCCCC#N 62a_100000687738_200025704644 [2,0,0,0,0,0|1,0,1]=4 830 B6R0.6 [13CH3]SCCCC#N 62a_200025704644_100000687738 [2,0,0,0,0,0|1,0,1]=4 831 B6R0.6 [13CH3]SCCCC=O 62a_200011292268_200025704644 [2,0,0,0,0,0|0,0,0]=2 832 B6R0.6 [13CH3]SCCCC=O 62a_200025704644_200011292268 [2,0,0,0,0,0|0,0,0]=2 833 B6R0.6 [13CH3]SCCCCF 62a_100000729493_200025704644 [2,0,0,0,0,0|1,0,1]=4 834 B6R0.6 [13CH3]SCCCCF 62a_200025704644_100000729493 [2,0,0,0,0,0|1,0,1]=4 835 B6R0.6 [13CH3]SCCCCO 62a_100000210776_200025704644 [2,0,0,0,0,0|0,0,1]=3 836 B6R0.6 [13CH3]SCCCCO 62a_200025704644_100000210776 [2,0,0,0,0,0|0,0,1]=3 837 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [2,0,0,0,0,0|2,0,0]=4 838 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [2,0,0,0,0,0|2,0,0]=4 839 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [2,0,0,0,0,0|2,0,0]=4 840 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [2,0,0,0,0,0|2,0,0]=4 841 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [2,0,0,0,0,0|2,0,0]=4 842 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [2,0,0,0,0,0|2,0,0]=4 843 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [2,0,0,0,0,0|2,0,0]=4 844 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [2,0,0,0,0,0|2,0,0]=4 845 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [2,0,0,0,0,0|2,0,0]=4 846 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [2,0,0,0,0,0|2,0,0]=4 847 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [2,0,0,0,0,0|2,0,0]=4 848 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [2,0,0,0,0,0|2,0,0]=4 849 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [2,0,0,0,0,0|2,0,0]=4 850 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [2,0,0,0,0,0|2,0,0]=4 851 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [2,0,0,0,0,0|2,0,0]=4 852 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [2,0,0,0,0,0|2,0,0]=4 853 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [2,0,0,0,0,0|2,0,0]=4 854 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [2,0,0,0,0,0|2,0,0]=4 855 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [2,0,0,0,0,0|1,0,1]=4 856 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [2,0,0,0,0,0|1,0,1]=4 857 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [2,0,0,0,0,0|2,0,0]=4 858 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [2,0,0,0,0,0|2,0,0]=4 859 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [2,0,0,0,0,0|2,0,0]=4 860 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [2,0,0,0,0,0|1,0,1]=4 861 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [2,0,0,0,0,0|1,0,1]=4 862 B8R0.1 CCCC[C@H](N)COC 34a_100011934283_200000210301 [1,1,0,0,0,0|1,0,1]=4 863 B8R0.1 CCCC[C@H](N)CO[13CH3] 34a_100011934283_200025704644 [1,1,0,0,0,0|1,0,1]=4 864 B8R0.1 COC[C@@H](N)CCSC 34a_100011827619_200000210301 [1,1,0,0,0,0|0,0,1]=3 865 B8R0.1 CSCCN(C)CC=O 2230a_100000686725_200015260668 [1,1,0,0,0,0|2,0,0]=4 866 B8R0.1 CSCCN(C)CC=O 269982a_100000686725_200015260668 [1,1,0,0,0,0|2,0,0]=4 867 B8R0.1 CSCC[C@H](N)CO[13CH3] 34a_100011827619_200025704644 [1,1,0,0,0,0|0,0,1]=3 868 B8R0.6 C=CC(C)COCSC 34a_100011215527_100011218213 [1,1,0,0,0,0|2,0,0]=4 869 B8R0.6 C=CC(C)OCCSC 34a_100000695699_100000212216 [1,1,0,0,0,0|2,0,0]=4 870 B8R0.6 C=CC(C)SCCSC 62a_100011215867_100000751147 [1,1,0,0,0,0|2,0,0]=4 871 B8R0.6 C=CC(O)CSCSC 62a_100000730141_100011218213 [1,1,0,0,0,0|2,0,0]=4 872 B8R0.6 C=CC(O)CSCSC 62a_100011218213_100000730141 [1,1,0,0,0,0|2,0,0]=4 873 B8R0.6 C=C[C@H](N)COCCC 34a_100016989147_100000210303 [1,1,0,0,0,0|2,0,0]=4 874 B8R0.6 C=C[C@H](N)COCSC 34a_100016989147_100011218213 [1,1,0,0,0,0|1,0,0]=3 875 B8R0.6 CSCCNC(C)CO 2230a_100020590264_100012180447 [1,1,0,0,0,0|1,0,1]=4 876 B8R0.6 CSCCN[C@H](C)CO 2230a_100000737577_100000751147 [1,1,0,0,0,0|1,0,1]=4 877 B8R0.6 CSCCOC(C)CO 34a_100000230434_100012180447 [1,1,0,0,0,0|1,0,1]=4 878 B8R0.6 CSCCOC(C)CO 7a_100000230434_100012180447 [1,1,0,0,0,0|1,0,1]=4 879 B8R0.6 CSCCSC(C)CO 62a_100012180447_100000751147 [1,1,0,0,0,0|1,0,1]=4 880 B8R0.6 CSCCS[C@H](C)CO 62a_100000212216_100016084084 [1,1,0,0,0,0|1,0,1]=4 881 B8R0.6 CSCCS[C@H](C)CO 62a_100016084084_100000751147 [1,1,0,0,0,0|1,0,1]=4 882 B8R0.6 CSCNCC(C)CO 34a_100000744482_100011218213 [1,1,0,0,0,0|1,0,1]=4 883 B8R0.6 CSCNC[C@@H](F)CO 34a_100015665980_100011218213 [1,1,0,0,0,0|1,0,1]=4 884 B8R0.6 CSCNC[C@H](O)CO 2230a_100020644852_100011218213 [1,1,0,0,0,0|1,0,1]=4 885 B8R0.6 CSCSCC(O)CO 62a_100011218213_100011219619 [1,1,0,0,0,0|1,0,1]=4 886 B8R0.6 CSCSCC(O)CO 62a_100011219619_100011218213 [1,1,0,0,0,0|1,0,1]=4 887 B8R0.6 CSCSC[C@@H](C)CO 62a_100000059175_100011218213 [1,1,0,0,0,0|1,0,1]=4 888 B8R0.6 CSCSC[C@@H](C)CO 62a_100011218213_100000059175 [1,1,0,0,0,0|1,0,1]=4 889 B8R0.6 CSCSC[C@@H](O)CO 62a_100009815848_100011218213 [1,1,0,0,0,0|1,0,1]=4 890 B8R0.6 CSCSC[C@@H](O)CO 62a_100011218213_100009815848 [1,1,0,0,0,0|1,0,1]=4 891 B8R0.11 CCCC[C@@H](CO)NC 2230a_100011934283_200000210301 [1,1,0,0,0,0|1,0,1]=4 892 B8R0.11 CCCC[C@@H](CO)NC 34a_100011934283_200000210301 [1,1,0,0,0,0|1,0,1]=4 893 B8R0.11 CCCC[C@@H](CO)N[13CH3] 2230a_100011934283_200025704644 [1,1,0,0,0,0|1,0,1]=4 894 B8R0.11 CCCC[C@@H](CO)N[13CH3] 34a_100011934283_200025704644 [1,1,0,0,0,0|1,0,1]=4 895 B8R0.11 CN[C@H](CO)CCSC 2230a_100011827619_200000210301 [1,1,0,0,0,0|0,0,1]=3 896 B8R0.11 CSCC[C@@H](CO)N[13CH3] 2230a_100011827619_200025704644 [1,1,0,0,0,0|0,0,1]=3 897 B8R0.11 CSCSC(C=O)C=O 62a_100000736813_100011218213 [1,1,0,0,0,0|2,0,0]=4 898 B8R0.11 CSCSC(C=O)C=O 62a_100011218213_100000736813 [1,1,0,0,0,0|2,0,0]=4 899 B8R0.5 CCCC(C)CC(=O)C 1458a_100000070787_100011216630 [1,1,0,0,0,0|2,0,0]=4 900 B8R0.5 CCCC(C)CC(=O)C 1458a_100000748435_200000210301 [1,1,0,0,0,0|2,0,0]=4 901 B8R0.5 CCCC(C)CC(=O)[13CH3] 1458a_100000748435_200025704644 [1,1,0,0,0,0|2,0,0]=4 902 B8R0.5 CCCN(C)CC(=O)O 269956a_100000746989_100000210207 [1,1,0,0,0,0|2,0,0]=4 903 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [1,1,0,0,0,0|1,0,0]=3 904 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [1,1,0,0,0,0|1,1,0]=4 905 B8R0.5 CSCC(=O)CC(=O)N 1458a_100000184570_100000187820 [1,1,0,0,0,0|1,0,1]=4 906 B8R0.5 CSCC(=O)CC(=O)[O-] 1458a_100000184570_100020667443 [1,1,0,0,0,0|0,0,2]=4 907 B8R0.5 CSCN(C)CC(=O)N 2230a_100000739694_100011218213 [1,1,0,0,0,0|2,0,0]=4 908 B8R0.5 CSCN(C)CC(=O)O 269956a_100000746989_100011218213 [1,1,0,0,0,0|1,0,0]=3 909 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [1,1,0,0,0,0|1,0,0]=3 910 B8R0.7 C#CCCNCC(=O)O 269956a_100016091260_100000688953 [1,1,0,0,0,0|1,0,1]=4 911 B8R0.7 C/C=C/CNCC(=O)O 269956a_100016091260_100102629194 [1,1,0,0,0,0|1,0,1]=4 912 B8R0.7 C=C(Br)CCOCSC 34a_100009813270_100011218213 [1,1,0,0,0,0|2,0,0]=4 913 B8R0.7 C=C(C)CCOCSC 34a_100000764851_100011218213 [1,1,0,0,0,0|2,0,0]=4 914 B8R0.7 C=C(C)CCSCSC 62a_100000730704_100011218213 [1,1,0,0,0,0|2,0,0]=4 915 B8R0.7 C=C(C)CCSCSC 62a_100011218213_100000730704 [1,1,0,0,0,0|2,0,0]=4 916 B8R0.7 C=C(C)CNCCSC 2230a_100020590264_100000748629 [1,1,0,0,0,0|2,0,0]=4 917 B8R0.7 C=C(C)COCCSC 34a_100000210245_100000212216 [1,1,0,0,0,0|2,0,0]=4 918 B8R0.7 C=C(C)COCCSC 34a_100000230434_100000748629 [1,1,0,0,0,0|2,0,0]=4 919 B8R0.7 C=C(C)COCCSC 7a_100000230434_100000748629 [1,1,0,0,0,0|2,0,0]=4 920 B8R0.7 C=C(C)CSCCSC 62a_100000212216_100000211660 [1,1,0,0,0,0|2,0,0]=4 921 B8R0.7 C=C(C)CSCCSC 62a_100000748629_100000751147 [1,1,0,0,0,0|2,0,0]=4 922 B8R0.7 C=C(F)CNCCSC 2230a_100020590264_100009893438 [1,1,0,0,0,0|2,0,0]=4 923 B8R0.7 C=C(F)COCCSC 34a_100000230434_100009893438 [1,1,0,0,0,0|2,0,0]=4 924 B8R0.7 C=C(F)COCCSC 34a_200010262243_100000212216 [1,1,0,0,0,0|2,0,0]=4 925 B8R0.7 C=C(F)COCCSC 7a_100000230434_100000042424 [1,1,0,0,0,0|2,0,0]=4 926 B8R0.7 C=C(F)CSCCSC 62a_100000042424_100000751147 [1,1,0,0,0,0|2,0,0]=4 927 B8R0.7 C=C(F)CSCCSC 62a_100000212216_100000042424 [1,1,0,0,0,0|2,0,0]=4 928 B8R0.7 C=CCCNCC(=O)O 269956a_100016091260_100000754431 [1,1,0,0,0,0|1,0,1]=4 929 B8R0.7 CC#CCNCC(=O)O 269956a_100016091260_100000748600 [1,1,0,0,0,0|1,0,1]=4 930 B8R0.7 CC(=O)CCCCCF 1458a_100000070787_100000729378 [1,1,0,0,0,0|2,0,0]=4 931 B8R0.7 CC(=O)CCCCCO 1458a_100000070787_100000746330 [1,1,0,0,0,0|2,0,0]=4 932 B8R0.7 CC(=O)CCCCCO 1458a_100102619762_200000210301 [1,1,0,0,0,0|2,0,0]=4 933 B8R0.7 CC(=O)CCCCS[13CH3] 62a_100000735457_200025704644 [1,1,0,0,0,0|1,0,0]=3 934 B8R0.7 CC(=O)CCCCS[13CH3] 62a_200025704644_100000735457 [1,1,0,0,0,0|1,0,0]=3 935 B8R0.7 CC(=O)CCCOCF 34a_100000759063_100015361967 [1,1,0,0,0,0|1,1,0]=4 936 B8R0.7 CC(=O)CCCOCF 7a_100000759063_100015361967 [1,1,0,0,0,0|1,1,0]=4 937 B8R0.7 CC(=O)CCCSCF 62a_100011215641_100015361967 [1,1,0,0,0,0|1,0,0]=3 938 B8R0.7 CC(=O)CCCSCF 62a_100015361967_100011215641 [1,1,0,0,0,0|1,0,0]=3 939 B8R0.7 CC(=O)NCCCN[13CH3] 34a_100000736810_200025704644 [1,1,0,0,0,0|2,0,0]=4 940 B8R0.7 CC(=O)NCCCO[13CH3] 34a_100000752032_200025704644 [1,1,0,0,0,0|1,1,0]=4 941 B8R0.7 CC(=O)NCCSCF 62a_100000189650_100015361967 [1,1,0,0,0,0|2,0,0]=4 942 B8R0.7 CC(=O)NCCSCF 62a_100015361967_100000189650 [1,1,0,0,0,0|2,0,0]=4 943 B8R0.7 CC(=O)OCCCS[13CH3] 62a_100000042594_200025704644 [1,1,0,0,0,0|1,0,0]=3 944 B8R0.7 CC(=O)OCCCS[13CH3] 62a_200025704644_100000042594 [1,1,0,0,0,0|1,0,0]=3 945 B8R0.7 CC(=O)OCCSCF 62a_100009814007_100015361967 [1,1,0,0,0,0|2,0,0]=4 946 B8R0.7 CC(=O)OCCSCF 62a_100015361967_100009814007 [1,1,0,0,0,0|2,0,0]=4 947 B8R0.7 CC(=O)SCCCS[13CH3] 62a_100000038929_200025704644 [1,1,0,0,0,0|1,0,0]=3 948 B8R0.7 CC(=O)SCCCS[13CH3] 62a_200025704644_100000038929 [1,1,0,0,0,0|1,0,0]=3 949 B8R0.7 CC(=S)OCCCS[13CH3] 62a_200025704644_200135323944 [1,1,0,0,0,0|1,1,0]=4 950 B8R0.7 CC(=S)OCCCS[13CH3] 62a_200135323944_200025704644 [1,1,0,0,0,0|1,1,0]=4 951 B8R0.7 CC(O)CCCSCF 62a_100015361967_200000718107 [1,1,0,0,0,0|1,0,1]=4 952 B8R0.7 CC(O)CCCSCF 62a_200000718107_100015361967 [1,1,0,0,0,0|1,0,1]=4 953 B8R0.7 CCCCCCC(=O)C 1458a_100000070787_100000210757 [1,1,0,0,0,0|2,0,0]=4 954 B8R0.7 CCCCCCC(=O)C 1458a_100102632555_200000210301 [1,1,0,0,0,0|2,0,0]=4 955 B8R0.7 CCCCCCC(=O)[13CH3] 1458a_100102632555_200025704644 [1,1,0,0,0,0|2,0,0]=4 956 B8R0.7 CCCCCNC(=O)C 11a_100000209983_100015343762 [1,1,0,0,0,0|2,0,0]=4 957 B8R0.7 CCCCCNC(=O)C 1626a_100000209983_100015343762 [1,1,0,0,0,0|2,0,0]=4 958 B8R0.7 CCCCCNC(=O)C 240690a_100000209983_100015343762 [1,1,0,0,0,0|2,0,0]=4 959 B8R0.7 CCCCCNC(=O)C 527a_100000209983_100103153847 [1,1,0,0,0,0|2,0,0]=4 960 B8R0.7 CCCCNCC(=O)N 2230a_100000102301_100000747473 [1,1,0,0,0,0|2,0,0]=4 961 B8R0.7 CCCCNCC(=O)N 2230a_100000711301_100000210211 [1,1,0,0,0,0|2,0,0]=4 962 B8R0.7 CCCCNCC(=O)N 7a_106832991798_100000187820 [1,1,0,0,0,0|2,0,0]=4 963 B8R0.7 CCCCNCC(=O)O 269956a_100016091260_100000210211 [1,1,0,0,0,0|1,0,0]=3 964 B8R0.7 CCCCOCC(=O)C 1458a_100000070787_100011995733 [1,1,0,0,0,0|2,0,0]=4 965 B8R0.7 CCCCOCC(=O)C 1458a_100000757543_200000210301 [1,1,0,0,0,0|2,0,0]=4 966 B8R0.7 CCCCOCC(=O)C 34a_100000211253_100000210210 [1,1,0,0,0,0|2,0,0]=4 967 B8R0.7 CCCCOCC(=O)N 34a_100000210227_100000187820 [1,1,0,0,0,0|2,0,0]=4 968 B8R0.7 CCCCOCC(=O)N 7a_100000210227_100000187820 [1,1,0,0,0,0|2,0,0]=4 969 B8R0.7 CCCCOCC(=O)[13CH3] 1458a_100000757543_200025704644 [1,1,0,0,0,0|2,0,0]=4 970 B8R0.7 CCCCOCC(=O)[O-] 34a_100000210227_100020667443 [1,1,0,0,0,0|1,0,1]=4 971 B8R0.7 CCCCSCC(=O)C 1458a_100000191162_200000210301 [1,1,0,0,0,0|2,0,0]=4 972 B8R0.7 CCCCSCC(=O)N 62a_100000210211_100000747473 [1,1,0,0,0,0|2,0,0]=4 973 B8R0.7 CCCCSCC(=O)N 62a_100000747473_100000210210 [1,1,0,0,0,0|2,0,0]=4 974 B8R0.7 CCCCSCC(=O)[13CH3] 1458a_100000191162_200025704644 [1,1,0,0,0,0|2,0,0]=4 975 B8R0.7 CCCCSCC(=O)[O-] 62a_100000210211_100020667443 [1,1,0,0,0,0|1,0,1]=4 976 B8R0.7 CCCCSCC(=O)[O-] 62a_100020667443_100000210210 [1,1,0,0,0,0|1,0,1]=4 977 B8R0.7 CCCNOCC(=O)O 269956a_100000106656_100000210207 [1,1,0,0,0,0|2,0,0]=4 978 B8R0.7 CCCOCCC(=O)C 1458a_100000070787_100011215938 [1,1,0,0,0,0|2,0,0]=4 979 B8R0.7 CCCOCCC(=O)C 34a_100000759926_100000210303 [1,1,0,0,0,0|2,0,0]=4 980 B8R0.7 CCCOCCC(=O)C 7a_100000759926_100000210303 [1,1,0,0,0,0|2,0,0]=4 981 B8R0.7 CCCOCCC(=O)N 34a_100000210258_100000731001 [1,1,0,0,0,0|2,0,0]=4 982 B8R0.7 CCCOCCC(=O)N 34a_100000757172_100000210303 [1,1,0,0,0,0|2,0,0]=4 983 B8R0.7 CCCOCCC(=O)N 7a_100000757172_100000210303 [1,1,0,0,0,0|2,0,0]=4 984 B8R0.7 CCCSCCC(=O)C 62a_100000053229_100000210303 [1,1,0,0,0,0|2,0,0]=4 985 B8R0.7 CCCSCCC(=O)C 62a_100000210303_100000053229 [1,1,0,0,0,0|2,0,0]=4 986 B8R0.7 CCCSCCC(=O)N 62a_100000210303_100000744528 [1,1,0,0,0,0|2,0,0]=4 987 B8R0.7 CCCSCCC(=O)N 62a_100000744528_100000210303 [1,1,0,0,0,0|2,0,0]=4 988 B8R0.7 CCNCCCC(=O)N 34a_100000739312_100000210202 [1,1,0,0,0,0|2,0,0]=4 989 B8R0.7 CCOCCCC(=O)C 1458a_100000070787_100012232248 [1,1,0,0,0,0|1,1,0]=4 990 B8R0.7 CCOCCCC(=O)C 34a_100000759063_100000210202 [1,1,0,0,0,0|1,1,0]=4 991 B8R0.7 CCOCCCC(=O)C 34a_100121572206_100000685027 [1,1,0,0,0,0|1,1,0]=4 992 B8R0.7 CCOCCCC(=O)C 7a_100000759063_100000210202 [1,1,0,0,0,0|1,1,0]=4 993 B8R0.7 CCOCCCC(=O)N 34a_100121572206_100102525003 [1,1,0,0,0,0|1,1,0]=4 994 B8R0.7 CCOCNCC(=O)O 269956a_100016091260_100000739092 [1,1,0,0,0,0|1,1,0]=4 995 B8R0.7 CCSCCCC(=O)C 62a_100000210202_100011215641 [1,1,0,0,0,0|1,0,0]=3 996 B8R0.7 CCSCCCC(=O)C 62a_100011215641_100000210202 [1,1,0,0,0,0|1,0,0]=3 997 B8R0.7 CCSCCCC(=O)N 62a_100000210202_100102525003 [1,1,0,0,0,0|1,0,0]=3 998 B8R0.7 CCSCCCC(=O)N 62a_100102525003_100000210202 [1,1,0,0,0,0|1,0,0]=3 999 B8R0.7 CCSCCCC(C)O 62a_100000210202_200000718107 [1,1,0,0,0,0|1,0,1]=4 1000 B8R0.7 CCSCCCC(C)O 62a_200000718107_100000210202 [1,1,0,0,0,0|1,0,1]=4 1001 B8R0.7 CCSCCNC(=O)C 11a_100000106463_100015343762 [1,1,0,0,0,0|2,0,0]=4 1002 B8R0.7 CCSCCNC(=O)C 1626a_100000106463_100015343762 [1,1,0,0,0,0|2,0,0]=4 1003 B8R0.7 CCSCCNC(=O)C 240690a_100000106463_100015343762 [1,1,0,0,0,0|2,0,0]=4 1004 B8R0.7 CCSCCNC(=O)C 527a_100000106463_100103153847 [1,1,0,0,0,0|2,0,0]=4 1005 B8R0.7 CCSCCNC(=O)C 62a_100000189650_100000210202 [1,1,0,0,0,0|2,0,0]=4 1006 B8R0.7 CCSCCNC(=O)C 62a_100000210202_100000189650 [1,1,0,0,0,0|2,0,0]=4 1007 B8R0.7 CCSCCNC(=O)N 62a_100000210202_200000034859 [1,1,0,0,0,0|2,0,0]=4 1008 B8R0.7 CCSCCNC(=O)N 62a_200000034859_100000210202 [1,1,0,0,0,0|2,0,0]=4 1009 B8R0.7 CCSCCOC(=O)C 62a_100000210202_100009814007 [1,1,0,0,0,0|2,0,0]=4 1010 B8R0.7 CCSCCOC(=O)C 62a_100009814007_100000210202 [1,1,0,0,0,0|2,0,0]=4 1011 B8R0.7 CCSCCOC(=O)N 62a_100000210202_200011214921 [1,1,0,0,0,0|2,0,0]=4 1012 B8R0.7 CCSCCOC(=O)N 62a_200011214921_100000210202 [1,1,0,0,0,0|2,0,0]=4 1013 B8R0.7 CNCCCCC(=O)C 34a_100102657272_100009817362 [1,1,0,0,0,0|2,0,0]=4 1014 B8R0.7 CNCCCCC(=O)C 7a_106832991635_100000735457 [1,1,0,0,0,0|2,0,0]=4 1015 B8R0.7 CNCCCCC(=O)N 34a_100000696515_200000210301 [1,1,0,0,0,0|2,0,0]=4 1016 B8R0.7 CNCCCNC(=O)C 34a_100000736810_200000210301 [1,1,0,0,0,0|2,0,0]=4 1017 B8R0.7 CNCCCOC(=O)C 34a_100102657272_100000042594 [1,1,0,0,0,0|2,0,0]=4 1018 B8R0.7 CNCCCOC(=O)C 7a_106832991635_100000042594 [1,1,0,0,0,0|2,0,0]=4 1019 B8R0.7 CNCCCSC(=O)C 2230a_106832991635_100000038929 [1,1,0,0,0,0|2,0,0]=4 1020 B8R0.7 CNCCCSC(=O)C 34a_100102657272_100000038929 [1,1,0,0,0,0|2,0,0]=4 1021 B8R0.7 CNCCCSC(=O)C 7a_106832991635_100000038929 [1,1,0,0,0,0|2,0,0]=4 1022 B8R0.7 CNCCOCC(=O)N 2230a_106832991635_100000076697 [1,1,0,0,0,0|2,0,0]=4 1023 B8R0.7 CNCCOCC(=O)N 34a_100102657272_100000076697 [1,1,0,0,0,0|2,0,0]=4 1024 B8R0.7 CNCCOCC(=O)N 7a_106832991635_100000076697 [1,1,0,0,0,0|2,0,0]=4 1025 B8R0.7 CNCCOCC(=O)O 269956a_100000700818_200000210301 [1,1,0,0,0,0|1,0,0]=3 1026 B8R0.7 COCCCCC(=O)C 1458a_100000070787_100000755781 [1,1,0,0,0,0|1,1,0]=4 1027 B8R0.7 COCCCCC(=O)C 34a_100138415774_100009817362 [1,1,0,0,0,0|1,1,0]=4 1028 B8R0.7 COCCCCC(=O)N 34a_100012022536_200000210301 [1,1,0,0,0,0|1,1,0]=4 1029 B8R0.7 COCCCCC(=O)N 7a_100012022536_200000210301 [1,1,0,0,0,0|1,1,0]=4 1030 B8R0.7 COCCCNC(=O)C 1626a_100150723488_100015343762 [1,1,0,0,0,0|1,1,0]=4 1031 B8R0.7 COCCCNC(=O)C 240690a_100150723488_100015343762 [1,1,0,0,0,0|1,1,0]=4 1032 B8R0.7 COCCCNC(=O)C 34a_100000752032_200000210301 [1,1,0,0,0,0|1,1,0]=4 1033 B8R0.7 COCCCNC(=O)C 527a_100150723488_100103153847 [1,1,0,0,0,0|1,1,0]=4 1034 B8R0.7 COCCCOC(=O)C 34a_100138415774_100000042594 [1,1,0,0,0,0|1,1,0]=4 1035 B8R0.7 COCCCSC(=O)C 34a_100138415774_100000038929 [1,1,0,0,0,0|1,1,0]=4 1036 B8R0.7 COCCNCC(=O)N 2230a_100000209980_100000747473 [1,1,0,0,0,0|1,1,0]=4 1037 B8R0.7 COCCNCC(=O)N 2230a_100000711301_100011201679 [1,1,0,0,0,0|1,1,0]=4 1038 B8R0.7 COCCNCC(=O)O 269956a_100016091260_100000233755 [1,1,0,0,0,0|0,1,0]=3 1039 B8R0.7 COCCOCC(=O)C 1458a_100000211095_200000210301 [1,1,0,0,0,0|1,1,0]=4 1040 B8R0.7 COCCOCC(=O)C 34a_100000211253_100011201679 [1,1,0,0,0,0|1,1,0]=4 1041 B8R0.7 COCCOCC(=O)N 34a_100000210237_100000187820 [1,1,0,0,0,0|1,1,0]=4 1042 B8R0.7 COCCOCC(=O)N 34a_100138415774_100000076697 [1,1,0,0,0,0|1,1,0]=4 1043 B8R0.7 COCCOCC(=O)[13CH3] 1458a_100000211095_200025704644 [1,1,0,0,0,0|1,1,0]=4 1044 B8R0.7 COCCOCC(=O)[O-] 34a_100000210237_100020667443 [1,1,0,0,0,0|0,1,1]=4 1045 B8R0.7 COCCSCC(=O)N 62a_100000233755_100000747473 [1,1,0,0,0,0|1,1,0]=4 1046 B8R0.7 COCCSCC(=O)N 62a_100000747473_100000233755 [1,1,0,0,0,0|1,1,0]=4 1047 B8R0.7 COCCSCC(=O)[O-] 62a_100000233755_100020667443 [1,1,0,0,0,0|0,1,1]=4 1048 B8R0.7 COCCSCC(=O)[O-] 62a_100020667443_100000233755 [1,1,0,0,0,0|0,1,1]=4 1049 B8R0.7 COCNOCC(=O)O 269956a_100000106656_100000766300 [1,1,0,0,0,0|1,1,0]=4 1050 B8R0.7 COCSCCC(=O)C 62a_100000053229_100000766300 [1,1,0,0,0,0|1,1,0]=4 1051 B8R0.7 COCSCCC(=O)C 62a_100000766300_100000053229 [1,1,0,0,0,0|1,1,0]=4 1052 B8R0.7 COCSCCC(=O)N 62a_100000744528_100000766300 [1,1,0,0,0,0|1,1,0]=4 1053 B8R0.7 COCSCCC(=O)N 62a_100000766300_100000744528 [1,1,0,0,0,0|1,1,0]=4 1054 B8R0.7 CSCCCCB(O)O 62a_200000210301_200009817182 [1,1,0,0,0,0|1,0,1]=4 1055 B8R0.7 CSCCCCB(O)O 62a_200009817182_200000210301 [1,1,0,0,0,0|1,0,1]=4 1056 B8R0.7 CSCCCCC(=O)C 62a_100000735457_200000210301 [1,1,0,0,0,0|1,0,0]=3 1057 B8R0.7 CSCCCCC(=O)C 62a_200000210301_100000735457 [1,1,0,0,0,0|1,0,0]=3 1058 B8R0.7 CSCCCNC(=O)C 11a_100000749238_100015343762 [1,1,0,0,0,0|1,0,0]=3 1059 B8R0.7 CSCCCNC(=O)C 1626a_100000749238_100015343762 [1,1,0,0,0,0|1,0,0]=3 1060 B8R0.7 CSCCCNC(=O)C 240690a_100000749238_100015343762 [1,1,0,0,0,0|1,0,0]=3 1061 B8R0.7 CSCCCNC(=O)C 527a_100000749238_100103153847 [1,1,0,0,0,0|1,0,0]=3 1062 B8R0.7 CSCCCOC(=O)C 62a_100000042594_200000210301 [1,1,0,0,0,0|1,0,0]=3 1063 B8R0.7 CSCCCOC(=O)C 62a_200000210301_100000042594 [1,1,0,0,0,0|1,0,0]=3 1064 B8R0.7 CSCCCOC(=S)C 62a_200000210301_200135323944 [1,1,0,0,0,0|1,1,0]=4 1065 B8R0.7 CSCCCOC(=S)C 62a_200135323944_200000210301 [1,1,0,0,0,0|1,1,0]=4 1066 B8R0.7 CSCCCSC(=O)C 62a_100000038929_200000210301 [1,1,0,0,0,0|1,0,0]=3 1067 B8R0.7 CSCCCSC(=O)C 62a_200000210301_100000038929 [1,1,0,0,0,0|1,0,0]=3 1068 B8R0.7 CSCCNCC(=O)N 2230a_100000711301_100000751147 [1,1,0,0,0,0|1,0,0]=3 1069 B8R0.7 CSCCNCC(=O)N 2230a_100020590264_100000747473 [1,1,0,0,0,0|1,0,0]=3 1070 B8R0.7 CSCCNCC(=O)O 269956a_100016091260_100000212216 [1,1,0,0,0,0|0,0,0]=2 1071 B8R0.7 CSCCNCC(C)O 2230a_100000210904_100000751147 [1,1,0,0,0,0|1,0,1]=4 1072 B8R0.7 CSCCNCC(C)O 2230a_100020590264_100011218427 [1,1,0,0,0,0|1,0,1]=4 1073 B8R0.7 CSCCNCC(C)O 34a_100000210904_100000212216 [1,1,0,0,0,0|1,0,1]=4 1074 B8R0.7 CSCCNC[C@@H](C)O 2230a_100020590264_100009817552 [1,1,0,0,0,0|1,0,1]=4 1075 B8R0.7 CSCCOCC(=O)C 34a_100000211253_100000212216 [1,1,0,0,0,0|1,0,0]=3 1076 B8R0.7 CSCCOCC(=O)N 34a_100000230434_100000187820 [1,1,0,0,0,0|1,0,0]=3 1077 B8R0.7 CSCCOCC(=O)N 62a_100000076697_200000210301 [1,1,0,0,0,0|1,0,0]=3 1078 B8R0.7 CSCCOCC(=O)N 62a_200000210301_100000076697 [1,1,0,0,0,0|1,0,0]=3 1079 B8R0.7 CSCCOCC(=O)N 7a_100000230434_100000187820 [1,1,0,0,0,0|1,0,0]=3 1080 B8R0.7 CSCCOCC(=O)[O-] 34a_100000230434_100020667443 [1,1,0,0,0,0|0,0,1]=3 1081 B8R0.7 CSCCOCC(C)O 34a_100000230434_100011218427 [1,1,0,0,0,0|1,0,1]=4 1082 B8R0.7 CSCCOCC(C)O 7a_100000230434_100011218427 [1,1,0,0,0,0|1,0,1]=4 1083 B8R0.7 CSCCOC[C@@H](C)O 34a_100000230434_100009817552 [1,1,0,0,0,0|1,0,1]=4 1084 B8R0.7 CSCCOC[C@@H](C)O 7a_100000230434_100009817552 [1,1,0,0,0,0|1,0,1]=4 1085 B8R0.7 CSCCOC[N+](=O)[O-] 34a_100000230434_100000761209 [1,1,0,0,0,0|1,0,1]=4 1086 B8R0.7 CSCCSCC(=O)N 62a_100000212216_100000747473 [1,1,0,0,0,0|1,0,0]=3 1087 B8R0.7 CSCCSCC(=O)N 62a_100000747473_100000751147 [1,1,0,0,0,0|1,0,0]=3 1088 B8R0.7 CSCCSCC(=O)[O-] 62a_100000212216_100020667443 [1,1,0,0,0,0|0,0,1]=3 1089 B8R0.7 CSCCSCC(=O)[O-] 62a_100020667443_100000751147 [1,1,0,0,0,0|0,0,1]=3 1090 B8R0.7 CSCCSCC(C)O 62a_100000212216_100011218427 [1,1,0,0,0,0|1,0,1]=4 1091 B8R0.7 CSCCSCC(C)O 62a_100011218427_100000751147 [1,1,0,0,0,0|1,0,1]=4 1092 B8R0.7 CSCCSC[C@@H](C)O 62a_100000212216_100009817552 [1,1,0,0,0,0|1,0,1]=4 1093 B8R0.7 CSCCSC[C@@H](C)O 62a_100009817552_100000751147 [1,1,0,0,0,0|1,0,1]=4 1094 B8R0.7 CSCCSC[N+](=O)[O-] 62a_100000212216_100000761209 [1,1,0,0,0,0|1,0,1]=4 1095 B8R0.7 CSCNCCC(C)O 2230a_200000755665_100011218213 [1,1,0,0,0,0|1,0,1]=4 1096 B8R0.7 CSCNOCC(=O)O 269956a_100000106656_100011218213 [1,1,0,0,0,0|1,0,0]=3 1097 B8R0.7 CSCOCCC(=O)C 34a_100000759926_100011218213 [1,1,0,0,0,0|1,0,0]=3 1098 B8R0.7 CSCOCCC(=O)N 34a_100000757172_100011218213 [1,1,0,0,0,0|1,0,0]=3 1099 B8R0.7 CSCSCCC(=O)C 62a_100000053229_100011218213 [1,1,0,0,0,0|1,0,0]=3 1100 B8R0.7 CSCSCCC(=O)C 62a_100011218213_100000053229 [1,1,0,0,0,0|1,0,0]=3 1101 B8R0.7 CSCSCCC(=O)N 62a_100000744528_100011218213 [1,1,0,0,0,0|1,0,0]=3 1102 B8R0.7 CSCSCCC(=O)N 62a_100011218213_100000744528 [1,1,0,0,0,0|1,0,0]=3 1103 B8R0.7 CSCSCCC(C)O 62a_100011218213_100012276601 [1,1,0,0,0,0|1,0,1]=4 1104 B8R0.7 CSCSCCC(C)O 62a_100012276601_100011218213 [1,1,0,0,0,0|1,0,1]=4 1105 B8R0.7 CSCSCOC(=O)C 62a_100000076356_100011218213 [1,1,0,0,0,0|2,0,0]=4 1106 B8R0.7 CSCSCOC(=O)C 62a_100011218213_100000076356 [1,1,0,0,0,0|2,0,0]=4 1107 B8R0.7 N#CCCNCC(=O)O 269956a_100016091260_100011215226 [1,1,0,0,0,0|2,0,0]=4 1108 B8R0.7 N#CSCNCC(=O)O 269956a_100016091260_100000211825 [1,1,0,0,0,0|1,0,1]=4 1109 B8R0.7 NC(=O)CCCNCF 34a_100000739312_100015361967 [1,1,0,0,0,0|2,0,0]=4 1110 B8R0.7 NC(=O)CCCSCF 62a_100015361967_100102525003 [1,1,0,0,0,0|1,0,0]=3 1111 B8R0.7 NC(=O)CCCSCF 62a_100102525003_100015361967 [1,1,0,0,0,0|1,0,0]=3 1112 B8R0.7 NC(=O)NCCSCF 62a_100015361967_200000034859 [1,1,0,0,0,0|2,0,0]=4 1113 B8R0.7 NC(=O)NCCSCF 62a_200000034859_100015361967 [1,1,0,0,0,0|2,0,0]=4 1114 B8R0.7 NC(=O)OCCSCF 62a_100015361967_200011214921 [1,1,0,0,0,0|2,0,0]=4 1115 B8R0.7 NC(=O)OCCSCF 62a_200011214921_100015361967 [1,1,0,0,0,0|2,0,0]=4 1116 B8R0.7 O=C(O)CNCCCF 269956a_100016091260_100011934791 [1,1,0,0,0,0|2,0,0]=4 1117 B8R0.7 O=C(O)CNCCCO 269956a_100016091260_100011215043 [1,1,0,0,0,0|2,0,0]=4 1118 B8R0.7 [13CH3]C(=O)CCCCCO 1458a_100102619762_200025704644 [1,1,0,0,0,0|2,0,0]=4 1119 B8R0.7 [13CH3]NCCCCC(=O)N 34a_100000696515_200025704644 [1,1,0,0,0,0|2,0,0]=4 1120 B8R0.7 [13CH3]NCCOCC(=O)O 269956a_100000700818_200025704644 [1,1,0,0,0,0|1,0,0]=3 1121 B8R0.7 [13CH3]OCCCCC(=O)N 34a_100012022536_200025704644 [1,1,0,0,0,0|1,1,0]=4 1122 B8R0.7 [13CH3]OCCCCC(=O)N 7a_100012022536_200025704644 [1,1,0,0,0,0|1,1,0]=4 1123 B8R0.7 [13CH3]SCCCCB(O)O 62a_200009817182_200025704644 [1,1,0,0,0,0|1,0,1]=4 1124 B8R0.7 [13CH3]SCCCCB(O)O 62a_200025704644_200009817182 [1,1,0,0,0,0|1,0,1]=4 1125 B8R0.7 [13CH3]SCCOCC(=O)N 62a_100000076697_200025704644 [1,1,0,0,0,0|1,0,0]=3 1126 B8R0.7 [13CH3]SCCOCC(=O)N 62a_200025704644_100000076697 [1,1,0,0,0,0|1,0,0]=3 1127 B8R0.21 CC(C)(O)CCCS[13CH3] 62a_100009888830_200025704644 [1,1,0,0,0,0|1,0,1]=4 1128 B8R0.21 CC(C)(O)CCCS[13CH3] 62a_200025704644_100009888830 [1,1,0,0,0,0|1,0,1]=4 1129 B8R0.21 CS(=O)(=O)CCCS[13CH3] 62a_100000754308_200025704644 [1,1,0,0,0,0|1,0,1]=4 1130 B8R0.21 CS(=O)(=O)CCCS[13CH3] 62a_200025704644_100000754308 [1,1,0,0,0,0|1,0,1]=4 1131 B8R0.21 CSCCCC(C)(C)O 62a_100009888830_200000210301 [1,1,0,0,0,0|1,0,1]=4 1132 B8R0.21 CSCCCC(C)(C)O 62a_200000210301_100009888830 [1,1,0,0,0,0|1,0,1]=4 1133 B8R0.21 CSCCCS(=O)(=O)C 62a_100000754308_200000210301 [1,1,0,0,0,0|1,0,1]=4 1134 B8R0.21 CSCCCS(=O)(=O)C 62a_200000210301_100000754308 [1,1,0,0,0,0|1,0,1]=4 1135 B8R0.21 CSCCCS(=O)(=O)N 62a_100000750626_200000210301 [1,1,0,0,0,0|1,0,1]=4 1136 B8R0.21 CSCCCS(=O)(=O)N 62a_200000210301_100000750626 [1,1,0,0,0,0|1,0,1]=4 1137 B8R0.21 CSCCCS(=O)(=O)[O-] 62a_100009813499_200000210301 [1,1,0,0,0,0|1,0,1]=4 1138 B8R0.21 CSCCCS(=O)(=O)[O-] 62a_200000210301_100009813499 [1,1,0,0,0,0|1,0,1]=4 1139 B8R0.21 [13CH3]SCCCS(=O)(=O)N 62a_100000750626_200025704644 [1,1,0,0,0,0|1,0,1]=4 1140 B8R0.21 [13CH3]SCCCS(=O)(=O)N 62a_200025704644_100000750626 [1,1,0,0,0,0|1,0,1]=4 1141 B8R0.21 [13CH3]SCCCS(=O)(=O)[O-] 62a_100009813499_200025704644 [1,1,0,0,0,0|1,0,1]=4 1142 B8R0.21 [13CH3]SCCCS(=O)(=O)[O-] 62a_200025704644_100009813499 [1,1,0,0,0,0|1,0,1]=4 1143 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [1,1,0,0,0,0|2,0,0]=4 1144 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [1,1,0,0,0,0|2,0,0]=4 1145 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [1,1,0,0,0,0|2,0,0]=4 1146 B8R0.28 CC(=O)CCCC(C)C 1458a_100000070787_100011214892 [1,1,0,0,0,0|2,0,0]=4 1147 B8R0.28 CC(=O)CCCC(C)C 1458a_100011216857_200000210301 [1,1,0,0,0,0|2,0,0]=4 1148 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [1,1,0,0,0,0|2,0,0]=4 1149 B8R0.28 CC(=O)CCCN(C)C 1458a_100000070787_100000695564 [1,1,0,0,0,0|2,0,0]=4 1150 B8R0.28 CC(=O)CCCN(C)C 269982a_100102631434_100011215641 [1,1,0,0,0,0|2,0,0]=4 1151 B8R0.28 CC(C)CCCC(=O)[13CH3] 1458a_100011216857_200025704644 [1,1,0,0,0,0|2,0,0]=4 1152 B8R0.28 CC(C)CNCC(=O)O 269956a_100016091260_100000210760 [1,1,0,0,0,0|2,0,0]=4 1153 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [1,1,0,0,0,0|2,0,0]=4 1154 B8R0.28 CN(C)CCCC(=O)N 269982a_100102631434_100102525003 [1,1,0,0,0,0|2,0,0]=4 1155 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [1,1,0,0,0,0|1,0,0]=3 1156 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [1,1,0,0,0,0|1,0,0]=3 1157 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [1,1,0,0,0,0|2,0,0]=4 1158 B8R0.2 CCN(C)C(C)C(=O)O 269956a_100000749554_100000210202 [1,1,0,0,0,0|2,0,0]=4 1159 B8R0.2 CO[C@H](C)[C@H](N)C(=O)N 34a_100000003557_200000210301 [1,1,0,0,0,0|1,1,0]=4 1160 B8R0.2 C[C@@H](O[13CH3])[C@H](N)C(=O)N 34a_100000003557_200025704644 [1,1,0,0,0,0|1,1,0]=4 1161 B8R0.12 CC(C)(CN[13CH3])C(=O)O 269956a_100000693527_200025704644 [1,1,0,0,0,0|2,0,0]=4 1162 B8R0.12 CC(C)(CS[13CH3])C(=O)N 62a_200009895572_200025704644 [1,1,0,0,0,0|2,0,0]=4 1163 B8R0.12 CC(C)(CS[13CH3])C(=O)N 62a_200025704644_200009895572 [1,1,0,0,0,0|2,0,0]=4 1164 B8R0.12 CCCC(C)(C)C(=O)C 1458a_100011215034_200000210301 [1,1,0,0,0,0|2,0,0]=4 1165 B8R0.12 CCCC(C)(C)C(=O)[13CH3] 1458a_100011215034_200025704644 [1,1,0,0,0,0|2,0,0]=4 1166 B8R0.12 CNCC(C)(C)C(=O)O 269956a_100000693527_200000210301 [1,1,0,0,0,0|2,0,0]=4 1167 B8R0.12 CNCC(F)(F)C(=O)O 269956a_100000734215_200000210301 [1,1,0,0,0,0|2,0,0]=4 1168 B8R0.12 CSCC(C)(C)C(=O)N 62a_200000210301_200009895572 [1,1,0,0,0,0|2,0,0]=4 1169 B8R0.12 CSCC(C)(C)C(=O)N 62a_200009895572_200000210301 [1,1,0,0,0,0|2,0,0]=4 1170 B8R0.12 [13CH3]NCC(F)(F)C(=O)O 269956a_100000734215_200025704644 [1,1,0,0,0,0|2,0,0]=4 1171 B8R0.15 C=C[C@H](NCC)C(=O)O 269956a_100016992060_100000210202 [1,1,0,0,0,0|2,0,0]=4 1172 B8R0.15 CCCC(CC)C(=O)C 1458a_100000070787_100011219200 [1,1,0,0,0,0|2,0,0]=4 1173 B8R0.15 CCCC(CC)C(=O)C 1458a_100011416436_200000210301 [1,1,0,0,0,0|2,0,0]=4 1174 B8R0.15 CCCC(CC)C(=O)[13CH3] 1458a_100011416436_200025704644 [1,1,0,0,0,0|2,0,0]=4 1175 B8R0.15 CCCC(OC)C(=O)N 34a_100011626294_200000210301 [1,1,0,0,0,0|2,0,0]=4 1176 B8R0.15 CCCC(OC)C(=O)N 7a_100011626294_200000210301 [1,1,0,0,0,0|2,0,0]=4 1177 B8R0.15 CCCC(O[13CH3])C(=O)N 34a_100011626294_200025704644 [1,1,0,0,0,0|2,0,0]=4 1178 B8R0.15 CCCC(O[13CH3])C(=O)N 7a_100011626294_200025704644 [1,1,0,0,0,0|2,0,0]=4 1179 B8R0.15 CCC[C@H](NC)C(=O)N 2230a_100000729256_200000210301 [1,1,0,0,0,0|1,0,0]=3 1180 B8R0.15 CCC[C@H](NC)C(=O)N 34a_100000729256_200000210301 [1,1,0,0,0,0|1,0,0]=3 1181 B8R0.15 CCC[C@H](NC)C(=O)O 269956a_100000750406_200000210301 [1,1,0,0,0,0|0,0,0]=2 1182 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 2230a_100000729256_200025704644 [1,1,0,0,0,0|1,0,0]=3 1183 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 34a_100000729256_200025704644 [1,1,0,0,0,0|1,0,0]=3 1184 B8R0.15 CCC[C@H](N[13CH3])C(=O)O 269956a_100000750406_200025704644 [1,1,0,0,0,0|0,0,0]=2 1185 B8R0.15 CCNC(CO)C(=O)O 269956a_100000187304_100000210202 [1,1,0,0,0,0|2,0,0]=4 1186 B8R0.15 CCN[C@H](CC)C(=O)O 269956a_100000747097_100000210202 [1,1,0,0,0,0|2,0,0]=4 1187 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [1,1,0,0,0,0|0,0,0]=2 1188 B8R0.15 CN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_200000210301 [1,1,0,0,0,0|0,1,0]=3 1189 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [1,1,0,0,0,0|0,1,0]=3 1190 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [1,1,0,0,0,0|0,1,0]=3 1191 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [1,1,0,0,0,0|0,0,0]=2 1192 B8R0.15 C[Se]C[C@H](N[13CH3])C(=O)O 269956a_100015254316_200025704644 [1,1,0,0,0,0|0,1,0]=3 1193 B8R0.23 CC(=O)C(C)CC(C)C 1458a_100000070787_100000731052 [1,1,0,0,0,0|2,0,0]=4 1194 B8R0.23 CC(=O)[C@@H](O)CC(C)C 1458a_100012027011_200000210301 [1,1,0,0,0,0|2,0,0]=4 1195 B8R0.23 CC(C)C[C@H](O)C(=O)[13CH3] 1458a_100012027011_200025704644 [1,1,0,0,0,0|2,0,0]=4 1196 B8R0.23 CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000210206 [1,1,0,0,0,0|2,0,0]=4 1197 B10R0.6 CCCNCC(O)CC(=O)O 269956a_100011218706_100000210207 [0,1,0,0,0,1|2,0,0]=4 1198 B10R0.6 CCSCCN(C)CC(=O)O 269956a_100000746989_100000757381 [0,1,0,0,0,1|2,0,0]=4 1199 B10R0.6 COCNCC(O)CC(=O)O 269956a_100011218706_100000766300 [0,1,0,0,0,1|1,1,0]=4 1200 B10R0.6 CSCCSC(C)OC(=O)C 62a_100000212216_100009818208 [0,1,0,0,0,1|2,0,0]=4 1201 B10R0.6 CSCCSC(C)OC(=O)C 62a_100009818208_100000751147 [0,1,0,0,0,1|2,0,0]=4 1202 B10R0.6 CSCNCC(O)CC(=O)O 269956a_100011218706_100011218213 [0,1,0,0,0,1|1,0,0]=3 1203 B10R0.18 CCCCC(C)NC(=O)CO 240690a_100000126638_100000210174 [0,1,0,0,0,1|2,0,0]=4 1204 B10R0.18 CCCCC(C)NC(=O)CO 527a_100000126638_100000210174 [0,1,0,0,0,1|2,0,0]=4 1205 B10R0.18 COC(=O)CC(=O)CCSC 1458a_100000174002_100000747449 [0,1,0,0,0,1|1,0,1]=4 1206 B10R0.18 COC(=O)CC(=O)CCSC 1458a_100000211351_100000751147 [0,1,0,0,0,1|1,0,1]=4 1207 B10R0.18 COC(=O)CC(C)SCSC 62a_100009817358_100011218213 [0,1,0,0,0,1|2,0,0]=4 1208 B10R0.18 COC(=O)CC(C)SCSC 62a_100011218213_100009817358 [0,1,0,0,0,1|2,0,0]=4 1209 B10R0.18 COC(=O)CN(C)CCSC 2230a_100000198492_100000751147 [0,1,0,0,0,1|2,0,0]=4 1210 B10R0.18 COC(=O)CN(C)CCSC 2230a_100000686725_100000747449 [0,1,0,0,0,1|2,0,0]=4 1211 B10R0.18 COC(=O)CN(C)CCSC 269982a_100000686725_100000747449 [0,1,0,0,0,1|2,0,0]=4 1212 B10R0.81 CSCCN(C)C(C)C(=O)O 269956a_100000749554_100000212216 [0,1,0,0,0,1|2,0,0]=4 1213 B10R0.87 CCN(CCSC)CC(=O)O 269956a_100000746405_100000212216 [0,1,0,0,0,1|2,0,0]=4 1214 B10R0.87 CC[C@H](CC(=O)O)NCSC 269956a_100016995926_100011218213 [0,1,0,0,0,1|2,0,0]=4 1215 B10R0.87 CSCC[C@@H](CO)NC(=O)C 240690a_100011827619_100015343762 [0,1,0,0,0,1|2,0,0]=4 1216 B10R0.87 CSCC[C@@H](CO)NC(=O)C 527a_100011827619_100103153847 [0,1,0,0,0,1|2,0,0]=4 1217 B10R0.87 CSCN[C@H](CO)CC(=O)O 269956a_100009816507_100011218213 [0,1,0,0,0,1|2,0,0]=4 1218 B10R0.122 CSCNC(C)(C)CC(=O)O 269956a_100000755897_100011218213 [0,1,0,0,0,1|2,0,0]=4 1219 B10R0.35 CCO[C@H](C)[C@H](N)C(=O)OC 34a_100000004424_100000210202 [0,2,0,0,0,0|2,0,0]=4 1220 B10R0.35 COC(=O)C(C)C(=O)CSC 1458a_100000184570_100000211248 [0,2,0,0,0,0|1,0,1]=4 1221 B10R0.35 COC(=O)C(C)N(C)CSC 2230a_100000725243_100011218213 [0,2,0,0,0,0|2,0,0]=4 1222 B10R0.35 COC(=O)C(C)N(C)CSC 269982a_100000725243_100011218213 [0,2,0,0,0,0|2,0,0]=4 1223 B10R0.101 CSCN(C)[C@@H](CO)C(=O)O 269956a_100015362447_100011218213 [0,2,0,0,0,0|2,0,0]=4 1224 B10R0.57 CC(C)CCC(C)C(=O)CO 1458a_100000210174_100011261404 [0,2,0,0,0,0|2,0,0]=4 1225 B10R0.57 COC(=O)C(C)CCC(=O)C 1458a_100000070787_100000034942 [0,2,0,0,0,0|2,0,0]=4 1226 B10R0.57 COC(=O)C(C)CCN(C)C 2230a_100102631434_100000034942 [0,2,0,0,0,0|2,0,0]=4 1227 B10R0.57 COC(=O)C(C)CCN(C)C 269982a_100102631434_100000034942 [0,2,0,0,0,0|2,0,0]=4 1228 B10R0.57 COC(=O)[C@H](N)COC(C)C 34a_100000003586_100000210206 [0,2,0,0,0,0|2,0,0]=4 1229 B10R0.82 CCC(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748023 [0,2,0,0,0,0|2,0,0]=4 1230 B10R0.82 CCC(C)NCC(C)C(=O)O 269956a_100000749485_100000758301 [0,2,0,0,0,0|2,0,0]=4 1231 B10R0.82 CCC(C)NCC(F)C(=O)O 269956a_100000084737_100000758301 [0,2,0,0,0,0|2,0,0]=4 1232 B10R0.82 CCC(C)OC[C@H](N)C(=O)N 34a_100000729942_100011215416 [0,2,0,0,0,0|2,0,0]=4 1233 B10R0.82 CCC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011218378 [0,2,0,0,0,0|2,0,0]=4 1234 B10R0.82 CC[C@H](C)CN[C@@H](C)C(=O)O 269956a_100000743915_100009816398 [0,2,0,0,0,0|2,0,0]=4 1235 B10R0.82 COC(C)NCC(C)C(=O)O 269956a_100000749485_100009879195 [0,2,0,0,0,0|1,1,0]=4 1236 B10R0.82 COC(C)NCC(F)C(=O)O 269956a_100000084737_100009879195 [0,2,0,0,0,0|1,1,0]=4 1237 B10R0.84 CC(=CCC(N[13CH3])C(=O)O)C 269956a_100102631519_200025704644 [0,2,0,0,0,0|1,0,1]=4 1238 B10R0.84 CNC(CC=C(C)C)C(=O)O 269956a_100102631519_200000210301 [0,2,0,0,0,0|1,0,1]=4 1239 B10R0.84 CNC(CC[S+](C)C)C(=O)O 269956a_100000210779_200000210301 [0,2,0,0,0,0|0,0,1]=3 1240 B10R0.84 CN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_200000210301 [0,2,0,0,0,0|0,0,1]=3 1241 B10R0.84 CS(=O)CC[C@H](N[13CH3])C(=O)O 269956a_100015235763_200025704644 [0,2,0,0,0,0|0,0,1]=3 1242 B10R0.84 C[S+](C)CCC(N[13CH3])C(=O)O 269956a_100000210779_200025704644 [0,2,0,0,0,0|0,0,1]=3 1243 B10R0.19 C#CCC(=O)C(O)CCSC 1458a_100000685904_100000184674 [0,2,0,0,0,0|2,0,0]=4 1244 B10R0.19 C=CCC(=O)C(O)CCSC 1458a_100000685904_100000210623 [0,2,0,0,0,0|2,0,0]=4 1245 B10R0.19 CCCC(=O)C(O)CCSC 1458a_100000685904_100000210303 [0,2,0,0,0,0|2,0,0]=4 1246 B10R0.19 CCCCC(C)C(=O)CCO 1458a_100000725509_100000211926 [0,2,0,0,0,0|2,0,0]=4 1247 B10R0.19 CCCCC(C)C(=O)CCO 1458a_100011216618_200011215066 [0,2,0,0,0,0|2,0,0]=4 1248 B10R0.19 CCCCC(C)C(=O)COC 1458a_100000210968_200011215066 [0,2,0,0,0,0|2,0,0]=4 1249 B10R0.19 CCCCC(O)C(=O)CCO 1458a_100000720857_100000211926 [0,2,0,0,0,0|2,0,0]=4 1250 B10R0.19 CCNC(=O)C(O)CCSC 240690a_100015525214_100000685904 [0,2,0,0,0,0|2,0,0]=4 1251 B10R0.19 CCOC(=O)C(C)SCSC 62a_100011216346_100011218213 [0,2,0,0,0,0|2,0,0]=4 1252 B10R0.19 CCOC(=O)C(C)SCSC 62a_100011218213_100011216346 [0,2,0,0,0,0|2,0,0]=4 1253 B10R0.19 CCOC(=O)C(F)SCSC 62a_100000760018_100011218213 [0,2,0,0,0,0|2,0,0]=4 1254 B10R0.19 CCOC(=O)C(F)SCSC 62a_100011218213_100000760018 [0,2,0,0,0,0|2,0,0]=4 1255 B10R0.19 CNNC(=O)C(O)CCSC 22a_100016993582_100000685904 [0,2,0,0,0,0|2,0,0]=4 1256 B10R0.19 COCC(=O)N(C)CCSC 11a_100000686725_100000210968 [0,2,0,0,0,0|2,0,0]=4 1257 B10R0.19 COCC(=O)N(C)CCSC 1626a_100000686725_100000210968 [0,2,0,0,0,0|2,0,0]=4 1258 B10R0.19 COCC(=O)N(C)CCSC 240690a_100000686725_100000210968 [0,2,0,0,0,0|2,0,0]=4 1259 B10R0.19 COCC(=O)N(C)CCSC 527a_100000686725_100000210968 [0,2,0,0,0,0|2,0,0]=4 1260 B10R0.19 CSCCC(O)C(=O)CC#N 1458a_100000685904_100011214920 [0,2,0,0,0,0|2,0,0]=4 1261 B10R0.19 CSCCC(O)C(=O)CCF 1458a_100000685904_100011217306 [0,2,0,0,0,0|2,0,0]=4 1262 B10R0.19 CSCCC(O)C(=O)CCO 1458a_100000685904_100000211926 [0,2,0,0,0,0|1,0,0]=3 1263 B10R0.19 CSCCN(C)C(=O)CCO 240690a_100000686725_100011216618 [0,2,0,0,0,0|2,0,0]=4 1264 B10R0.83 C#CCOC[C@@H](N)C(=O)OC 34a_100000003586_100000184674 [0,2,0,0,0,0|1,0,1]=4 1265 B10R0.83 C=C(CSCSC)C(=O)OC 62a_100009813391_100011218213 [0,2,0,0,0,0|1,0,1]=4 1266 B10R0.83 C=C(CSCSC)C(=O)OC 62a_100011218213_100009813391 [0,2,0,0,0,0|1,0,1]=4 1267 B10R0.83 C=CCOC[C@@H](N)C(=O)OC 34a_100000003586_100015514636 [0,2,0,0,0,0|1,0,1]=4 1268 B10R0.83 CCC(=O)C(C)NCCSC 2230a_100020590264_100000742827 [0,2,0,0,0,0|2,0,0]=4 1269 B10R0.83 CCC(=O)C(C)OCCSC 7a_100000230434_100000742827 [0,2,0,0,0,0|2,0,0]=4 1270 B10R0.83 CCC(=O)C(C)SCCSC 62a_100000212216_100000742827 [0,2,0,0,0,0|2,0,0]=4 1271 B10R0.83 CCC(=O)C(C)SCCSC 62a_100000742827_100000751147 [0,2,0,0,0,0|2,0,0]=4 1272 B10R0.83 CCCCCC(C)C(=O)CO 1458a_100000210174_200011218191 [0,2,0,0,0,0|2,0,0]=4 1273 B10R0.83 CCCCNC(C)C(=O)OC 2230a_100000102301_100000211248 [0,2,0,0,0,0|2,0,0]=4 1274 B10R0.83 CCCCNC(C)C(=O)OC 7a_106832991798_100000211248 [0,2,0,0,0,0|2,0,0]=4 1275 B10R0.83 CCCCOC(C)C(=O)OC 34a_100000210227_100000211248 [0,2,0,0,0,0|2,0,0]=4 1276 B10R0.83 CCCCOC(C)C(=O)OC 34a_100011215400_100000210210 [0,2,0,0,0,0|2,0,0]=4 1277 B10R0.83 CCCCOC(C)C(=O)OC 7a_100000210227_100000211248 [0,2,0,0,0,0|2,0,0]=4 1278 B10R0.83 CCCCSC(C)C(=O)OC 62a_100000210211_100000211248 [0,2,0,0,0,0|2,0,0]=4 1279 B10R0.83 CCCCSC(C)C(=O)OC 62a_100000211248_100000210210 [0,2,0,0,0,0|2,0,0]=4 1280 B10R0.83 CCCOCC(C)C(=O)OC 34a_100000210258_100000698445 [0,2,0,0,0,0|2,0,0]=4 1281 B10R0.83 CCCOCC(C)C(=O)OC 34a_100000749362_100000210303 [0,2,0,0,0,0|2,0,0]=4 1282 B10R0.83 CCCOCC(C)C(=O)OC 7a_100000749362_100000210303 [0,2,0,0,0,0|2,0,0]=4 1283 B10R0.83 CCCOCC(F)C(=O)OC 34a_200009849844_100000210303 [0,2,0,0,0,0|2,0,0]=4 1284 B10R0.83 CCCOCC(N)C(=O)NN 34a_100016989258_100000210303 [0,2,0,0,0,0|2,0,0]=4 1285 B10R0.83 CCCOC[C@@H](N)C(=O)OC 34a_100000003586_100000210303 [0,2,0,0,0,0|1,0,0]=3 1286 B10R0.83 CCCSCC(C)C(=O)OC 62a_100000210303_100000698445 [0,2,0,0,0,0|2,0,0]=4 1287 B10R0.83 CCCSCC(C)C(=O)OC 62a_100000698445_100000210303 [0,2,0,0,0,0|2,0,0]=4 1288 B10R0.83 CCNCCC(C)C(=O)OC 2230a_100015525214_100000034942 [0,2,0,0,0,0|2,0,0]=4 1289 B10R0.83 CCOCCC(C)C(=O)OC 34a_100121572206_100000034942 [0,2,0,0,0,0|1,1,0]=4 1290 B10R0.83 CCSCCC(C)C(=O)OC 62a_100000034942_100000210202 [0,2,0,0,0,0|1,0,0]=3 1291 B10R0.83 CCSCCC(C)C(=O)OC 62a_100000210202_100000034942 [0,2,0,0,0,0|1,0,0]=3 1292 B10R0.83 CNC(=O)C(C)CNCSC 2230a_100015187722_100011218213 [0,2,0,0,0,0|2,0,0]=4 1293 B10R0.83 CNC(=O)C(C)CNCSC 34a_100015187722_100011218213 [0,2,0,0,0,0|2,0,0]=4 1294 B10R0.83 CNC(=O)C(C)NCCSC 2230a_100020590264_100000731044 [0,2,0,0,0,0|2,0,0]=4 1295 B10R0.83 CNC(=O)C(C)OCCSC 34a_100000230434_100000731044 [0,2,0,0,0,0|2,0,0]=4 1296 B10R0.83 CNC(=O)C(C)OCCSC 7a_100000230434_100000209862 [0,2,0,0,0,0|2,0,0]=4 1297 B10R0.83 CNC(=O)C(C)SCCSC 62a_100000209862_100000751147 [0,2,0,0,0,0|2,0,0]=4 1298 B10R0.83 CNC(=O)C(C)SCCSC 62a_100000212216_100000731044 [0,2,0,0,0,0|2,0,0]=4 1299 B10R0.83 CNC(=O)C(F)NCCSC 2230a_100020590264_100009813575 [0,2,0,0,0,0|2,0,0]=4 1300 B10R0.83 CNC(=O)C(F)OCCSC 34a_100000230434_100009813575 [0,2,0,0,0,0|2,0,0]=4 1301 B10R0.83 CNC(=O)C(F)OCCSC 7a_100000230434_100009813575 [0,2,0,0,0,0|2,0,0]=4 1302 B10R0.83 CNC(=O)C(F)SCCSC 62a_100000212216_100009813575 [0,2,0,0,0,0|2,0,0]=4 1303 B10R0.83 CNC(=O)C(F)SCCSC 62a_100009813575_100000751147 [0,2,0,0,0,0|2,0,0]=4 1304 B10R0.83 CNC(=O)[C@@H](C)NCCSC 2230a_100000684985_100000751147 [0,2,0,0,0,0|2,0,0]=4 1305 B10R0.83 CNC(=O)[C@@H](C)NCCSC 34a_100000684985_100000212216 [0,2,0,0,0,0|2,0,0]=4 1306 B10R0.83 COC(=O)C(=O)CSCSC 62a_100011218213_100011610305 [0,2,0,0,0,0|1,0,1]=4 1307 B10R0.83 COC(=O)C(=O)CSCSC 62a_100011610305_100011218213 [0,2,0,0,0,0|1,0,1]=4 1308 B10R0.83 COC(=O)C(=O)NCCSC 11a_100020590264_100000024059 [0,2,0,0,0,0|1,0,1]=4 1309 B10R0.83 COC(=O)C(=O)NCCSC 1626a_100020590264_100000024059 [0,2,0,0,0,0|1,0,1]=4 1310 B10R0.83 COC(=O)C(=O)NCCSC 240690a_100020590264_100000024059 [0,2,0,0,0,0|1,0,1]=4 1311 B10R0.83 COC(=O)C(=O)NCCSC 527a_100020590264_100000024059 [0,2,0,0,0,0|1,0,1]=4 1312 B10R0.83 COC(=O)C(C)CCSCF 62a_100000034942_100015361967 [0,2,0,0,0,0|1,0,0]=3 1313 B10R0.83 COC(=O)C(C)CCSCF 62a_100015361967_100000034942 [0,2,0,0,0,0|1,0,0]=3 1314 B10R0.83 COC(=O)C(C)COCSC 34a_100000749362_100011218213 [0,2,0,0,0,0|1,0,0]=3 1315 B10R0.83 COC(=O)C(C)CSCSC 62a_100000698445_100011218213 [0,2,0,0,0,0|1,0,0]=3 1316 B10R0.83 COC(=O)C(C)CSCSC 62a_100011218213_100000698445 [0,2,0,0,0,0|1,0,0]=3 1317 B10R0.83 COC(=O)C(C)NCCSC 2230a_100020590264_100000211248 [0,2,0,0,0,0|1,0,0]=3 1318 B10R0.83 COC(=O)C(C)OCCSC 34a_100000230434_100000211248 [0,2,0,0,0,0|1,0,0]=3 1319 B10R0.83 COC(=O)C(C)OCCSC 34a_100011215400_100000212216 [0,2,0,0,0,0|1,0,0]=3 1320 B10R0.83 COC(=O)C(C)OCCSC 7a_100000230434_100000211248 [0,2,0,0,0,0|1,0,0]=3 1321 B10R0.83 COC(=O)C(C)SCCSC 62a_100000211248_100000751147 [0,2,0,0,0,0|1,0,0]=3 1322 B10R0.83 COC(=O)C(C)SCCSC 62a_100000212216_100000211248 [0,2,0,0,0,0|1,0,0]=3 1323 B10R0.83 COC(=O)C(F)COCSC 34a_200009849844_100011218213 [0,2,0,0,0,0|1,0,0]=3 1324 B10R0.83 COC(=O)[C@H](N)COCC=O 34a_100000003586_200009817547 [0,2,0,0,0,0|2,0,0]=4 1325 B10R0.83 COC(=O)[C@H](N)COCCF 34a_100000003586_100011217306 [0,2,0,0,0,0|2,0,0]=4 1326 B10R0.83 COC(=O)[C@H](N)COCCO 34a_100000003586_100000211926 [0,2,0,0,0,0|2,0,0]=4 1327 B10R0.83 COC(=O)[C@H](N)COCSC 34a_100000003586_100011218213 [0,2,0,0,0,0|0,0,0]=2 1328 B10R0.83 COCCNC(C)C(=O)OC 2230a_100000209980_100000211248 [0,2,0,0,0,0|1,1,0]=4 1329 B10R0.83 COCCOC(C)C(=O)OC 34a_100000210237_100000211248 [0,2,0,0,0,0|1,1,0]=4 1330 B10R0.83 COCCOC(C)C(=O)OC 34a_100011215400_100011201679 [0,2,0,0,0,0|1,1,0]=4 1331 B10R0.83 COCCSC(C)C(=O)OC 62a_100000211248_100000233755 [0,2,0,0,0,0|1,1,0]=4 1332 B10R0.83 COCCSC(C)C(=O)OC 62a_100000233755_100000211248 [0,2,0,0,0,0|1,1,0]=4 1333 B10R0.83 COCSCC(C)C(=O)OC 62a_100000698445_100000766300 [0,2,0,0,0,0|1,1,0]=4 1334 B10R0.83 COCSCC(C)C(=O)OC 62a_100000766300_100000698445 [0,2,0,0,0,0|1,1,0]=4 1335 B10R0.83 CSCCOC(C)C(=O)NN 34a_100000725659_100000212216 [0,2,0,0,0,0|2,0,0]=4 1336 B10R0.83 CSCOCC(N)C(=O)NN 34a_100016989258_100011218213 [0,2,0,0,0,0|1,0,0]=3 1337 B10R0.85 CCC(OCSC)C(=O)OC 34a_100000695916_100011218213 [0,2,0,0,0,0|2,0,0]=4 1338 B10R0.85 CCC(SCSC)C(=O)OC 62a_100000235869_100011218213 [0,2,0,0,0,0|2,0,0]=4 1339 B10R0.85 CCC(SCSC)C(=O)OC 62a_100011218213_100000235869 [0,2,0,0,0,0|2,0,0]=4 1340 B10R0.85 CCCCC(CC)C(=O)CO 1458a_100000210174_200011216223 [0,2,0,0,0,0|2,0,0]=4 1341 B10R0.85 CCCCC(NC)C(=O)OC 2230a_106832991635_100000750740 [0,2,0,0,0,0|1,0,0]=3 1342 B10R0.85 CCCCC(NC)C(=O)OC 34a_100102657272_100000750740 [0,2,0,0,0,0|1,0,0]=3 1343 B10R0.85 CCCCC(NC)C(=O)OC 7a_106832991635_100000750740 [0,2,0,0,0,0|1,0,0]=3 1344 B10R0.85 CCCCC(OC)C(=O)OC 34a_100138415774_100000750740 [0,2,0,0,0,0|2,0,0]=4 1345 B10R0.85 CCCCC(SC)C(=O)OC 62a_100000750740_200000210301 [0,2,0,0,0,0|2,0,0]=4 1346 B10R0.85 CCCCC(SC)C(=O)OC 62a_200000210301_100000750740 [0,2,0,0,0,0|2,0,0]=4 1347 B10R0.85 CCCCC(S[13CH3])C(=O)OC 62a_100000750740_200025704644 [0,2,0,0,0,0|2,0,0]=4 1348 B10R0.85 CCCCC(S[13CH3])C(=O)OC 62a_200025704644_100000750740 [0,2,0,0,0,0|2,0,0]=4 1349 B10R0.85 CCCOC(CN)C(=O)OC 34a_100000695228_100000210303 [0,2,0,0,0,0|2,0,0]=4 1350 B10R0.85 COC(=O)C(C=O)SCSC 62a_100000046368_100011218213 [0,2,0,0,0,0|2,0,0]=4 1351 B10R0.85 COC(=O)C(C=O)SCSC 62a_100011218213_100000046368 [0,2,0,0,0,0|2,0,0]=4 1352 B10R0.85 COC(=O)C(CN)OCSC 34a_100000695228_100011218213 [0,2,0,0,0,0|1,0,0]=3 1353 B10R0.85 COC(=O)C(CO)SCSC 62a_100011218213_100012276630 [0,2,0,0,0,0|2,0,0]=4 1354 B10R0.85 COC(=O)C(CO)SCSC 62a_100012276630_100011218213 [0,2,0,0,0,0|2,0,0]=4 1355 B10R0.85 COC(=O)C(OC)OCSC 34a_100000036821_100011218213 [0,2,0,0,0,0|2,0,0]=4 1356 B10R0.85 COC(=O)C(OC)SCSC 62a_100000101307_100011218213 [0,2,0,0,0,0|2,0,0]=4 1357 B10R0.85 COC(=O)C(OC)SCSC 62a_100011218213_100000101307 [0,2,0,0,0,0|2,0,0]=4 1358 B10R0.124 COC(=O)C(C)(C)OCSC 34a_100011217581_100011218213 [0,2,0,0,0,0|2,0,0]=4 1359 B10R0.124 COC(=O)C(C)(C)SCSC 62a_100000689032_100011218213 [0,2,0,0,0,0|2,0,0]=4 1360 B10R0.124 COC(=O)C(C)(C)SCSC 62a_100011218213_100000689032 [0,2,0,0,0,0|2,0,0]=4 1361 B10R0.124 COC(=O)C(C)(F)SCSC 62a_100011218213_200009867631 [0,2,0,0,0,0|2,0,0]=4 1362 B10R0.124 COC(=O)C(C)(F)SCSC 62a_200009867631_100011218213 [0,2,0,0,0,0|2,0,0]=4 1363 B10R0.124 COC(=O)C(F)(F)SCSC 62a_100000211177_100011218213 [0,2,0,0,0,0|2,0,0]=4 1364 B10R0.124 COC(=O)C(F)(F)SCSC 62a_100011218213_100000211177 [0,2,0,0,0,0|2,0,0]=4 1365 B10R0.17 CCCCC(C(=O)C)C(=O)N 1458a_100000070787_100000748834 [0,2,0,0,0,0|2,0,0]=4 1366 B10R0.17 CCCCC(C(=O)N)N(C)C 2230a_100102631434_100000748834 [0,2,0,0,0,0|2,0,0]=4 1367 B10R0.17 CCCCC(C(=O)N)N(C)C 269982a_100102631434_100000748834 [0,2,0,0,0,0|2,0,0]=4 1368 B10R0.17 CSCNC(C(=O)N)C(=O)N 2230a_100000025885_100011218213 [0,2,0,0,0,0|2,0,0]=4 1369 B10R0.17 CSCNC(C(=O)O)C(C)O 269956a_100000185852_100011218213 [0,2,0,0,0,0|2,0,0]=4 1370 B10R0.17 CSCN[C@@H](C(=O)O)C(C)C 269956a_100000745019_100011218213 [0,2,0,0,0,0|2,0,0]=4 1371 B10R0.86 C=C[C@H](NCCCC)C(=O)O 269956a_100016992060_100000210211 [0,2,0,0,0,0|2,0,0]=4 1372 B10R0.86 C=C[C@H](NCCOC)C(=O)O 269956a_100016992060_100000233755 [0,2,0,0,0,0|1,1,0]=4 1373 B10R0.86 C=C[C@H](NCCSC)C(=O)O 269956a_100016992060_100000212216 [0,2,0,0,0,0|1,0,0]=3 1374 B10R0.86 CCC(NCCSC)C(=O)N 2230a_100000733705_100000751147 [0,2,0,0,0,0|2,0,0]=4 1375 B10R0.86 CCC(NCCSC)C(=O)N 2230a_100020590264_100000750255 [0,2,0,0,0,0|2,0,0]=4 1376 B10R0.86 CCC(NCCSC)C(=O)N 34a_100000733705_100000212216 [0,2,0,0,0,0|2,0,0]=4 1377 B10R0.86 CCC(OCCSC)C(=O)N 34a_100000230434_100000750255 [0,2,0,0,0,0|2,0,0]=4 1378 B10R0.86 CCC(OCCSC)C(=O)N 7a_100000230434_100000750255 [0,2,0,0,0,0|2,0,0]=4 1379 B10R0.86 CCC(SCCSC)C(=O)N 62a_100000212216_100000750255 [0,2,0,0,0,0|2,0,0]=4 1380 B10R0.86 CCC(SCCSC)C(=O)N 62a_100000750255_100000751147 [0,2,0,0,0,0|2,0,0]=4 1381 B10R0.86 CCCCNC(CO)C(=O)O 269956a_100000187304_100000210211 [0,2,0,0,0,0|2,0,0]=4 1382 B10R0.86 CCCCN[C@H](CC)C(=O)O 269956a_100000747097_100000210211 [0,2,0,0,0,0|2,0,0]=4 1383 B10R0.86 CC[C@@H](NCCOC)C(=O)O 269956a_100000747097_100000233755 [0,2,0,0,0,0|1,1,0]=4 1384 B10R0.86 CC[C@@H](NCCSC)C(=O)O 269956a_100000747097_100000212216 [0,2,0,0,0,0|1,0,0]=3 1385 B10R0.86 COCCNC(CO)C(=O)O 269956a_100000187304_100000233755 [0,2,0,0,0,0|1,1,0]=4 1386 B10R0.86 CSCCNC(C#N)C(=O)N 2230a_100000039599_100000751147 [0,2,0,0,0,0|1,0,1]=4 1387 B10R0.86 CSCCNC(CO)C(=O)O 269956a_100000187304_100000212216 [0,2,0,0,0,0|1,0,0]=3 1388 B10R0.86 CSCCN[C@@H](CO)C(=O)N 2230a_100000729942_100000751147 [0,2,0,0,0,0|2,0,0]=4 1389 B10R0.86 CSCCN[C@@H](CO)C(=O)N 34a_100000729942_100000212216 [0,2,0,0,0,0|2,0,0]=4 1390 B10R0.88 CCCCC(NCC)C(=O)N 2230a_100015525214_100000748834 [0,2,0,0,0,0|2,0,0]=4 1391 B10R0.88 CCCC[C@H](NCC)C(=O)N 2230a_100000124899_100000210202 [0,2,0,0,0,0|2,0,0]=4 1392 B10R0.88 CCCC[C@H](NCC)C(=O)N 34a_100000124899_100000210202 [0,2,0,0,0,0|2,0,0]=4 1393 B10R0.88 CCCC[C@H](NCF)C(=O)N 34a_100000124899_100015361967 [0,2,0,0,0,0|2,0,0]=4 1394 B10R0.88 CCC[C@H](NCSC)C(=O)O 269956a_100000750406_100011218213 [0,2,0,0,0,0|2,0,0]=4 1395 B10R0.88 CCN[C@@H](CCSC)C(=O)N 2230a_100000119342_100000210202 [0,2,0,0,0,0|1,0,0]=3 1396 B10R0.88 CCN[C@@H](CCSC)C(=O)N 34a_100000119342_100000210202 [0,2,0,0,0,0|1,0,0]=3 1397 B10R0.88 CCN[C@@H](CCSC)C(=O)O 269956a_100000743919_100000210202 [0,2,0,0,0,0|0,0,0]=2 1398 B10R0.88 CCN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_100000210202 [0,2,0,0,0,0|0,1,0]=3 1399 B10R0.88 COC[C@@H](NCSC)C(=O)O 269956a_100011998655_100011218213 [0,2,0,0,0,0|2,0,0]=4 1400 B10R0.88 CSCC[C@H](NCF)C(=O)N 34a_100000119342_100015361967 [0,2,0,0,0,0|1,0,0]=3 1401 B10R0.88 CSCC[C@H](NCF)C(=O)O 269956a_100000743919_100015361967 [0,2,0,0,0,0|0,0,0]=2 1402 B10R0.88 CSCN[C@@H](CSC)C(=O)O 269956a_100011421858_100011218213 [0,2,0,0,0,0|2,0,0]=4 1403 B10R0.88 CSCN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_100011218213 [0,2,0,0,0,0|2,0,0]=4 1404 B10R0.88 C[Se]CC[C@H](NCF)C(=O)O 269956a_100020619752_100015361967 [0,2,0,0,0,0|0,1,0]=3 1405 B10R0.133 CCC(C)(NCSC)C(=O)O 269956a_100025756313_100011218213 [0,2,0,0,0,0|2,0,0]=4 1406 B10R0.26 CCCC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000766640 [0,2,0,0,0,0|2,0,0]=4 1407 B10R0.26 COCC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000765312 [0,2,0,0,0,0|1,1,0]=4 1408 B10R0.26 CSCC(C)N[C@H](C)C(=O)N 270004a_100000119354_100011216314 [0,2,0,0,0,0|2,0,0]=4 1409 B10R0.42 CCCNCC(C)(C)C(=O)O 269956a_100000693527_100000210207 [0,2,0,0,0,0|2,0,0]=4 1410 B10R0.42 CCCNCC(F)(F)C(=O)O 269956a_100000734215_100000210207 [0,2,0,0,0,0|2,0,0]=4 1411 B10R0.42 COCNCC(C)(C)C(=O)O 269956a_100000693527_100000766300 [0,2,0,0,0,0|1,1,0]=4 1412 B10R0.42 COCNCC(F)(F)C(=O)O 269956a_100000734215_100000766300 [0,2,0,0,0,0|1,1,0]=4 1413 B10R0.42 CSCCNC(C)(C)C(=O)N 2230a_100000743658_100000751147 [0,2,0,0,0,0|2,0,0]=4 1414 B10R0.42 CSCCNC(C)(C)C(=O)N 2230a_100020590264_100000702505 [0,2,0,0,0,0|2,0,0]=4 1415 B10R0.42 CSCCNC(C)(C)C(=O)N 34a_100000743658_100000212216 [0,2,0,0,0,0|2,0,0]=4 1416 B10R0.42 CSCCOC(C)(C)C(=O)C 34a_100000747739_100000212216 [0,2,0,0,0,0|2,0,0]=4 1417 B10R0.42 CSCCOC(C)(C)C(=O)C 7a_100000230434_100000075568 [0,2,0,0,0,0|2,0,0]=4 1418 B10R0.42 CSCCOC(C)(C)C(=O)C 7a_100000747739_100000212216 [0,2,0,0,0,0|2,0,0]=4 1419 B10R0.42 CSCCOC(C)(C)C(=O)N 34a_100000230434_100000702505 [0,2,0,0,0,0|2,0,0]=4 1420 B10R0.42 CSCCOC(C)(C)C(=O)N 34a_100011626353_100000212216 [0,2,0,0,0,0|2,0,0]=4 1421 B10R0.42 CSCCOC(C)(C)C(=O)N 7a_100000230434_100000702505 [0,2,0,0,0,0|2,0,0]=4 1422 B10R0.42 CSCCOC(C)(C)C(=O)N 7a_100011626353_100000212216 [0,2,0,0,0,0|2,0,0]=4 1423 B10R0.42 CSCCOC(F)(F)C(=O)N 7a_100000230434_100009811971 [0,2,0,0,0,0|2,0,0]=4 1424 B10R0.42 CSCCOC(F)(F)C(=O)[O-] 34a_100000230434_100020612412 [0,2,0,0,0,0|1,0,1]=4 1425 B10R0.42 CSCCSC(C)(C)C(=O)C 62a_100000075568_100000751147 [0,2,0,0,0,0|2,0,0]=4 1426 B10R0.42 CSCCSC(C)(C)C(=O)C 62a_100000212216_100000075568 [0,2,0,0,0,0|2,0,0]=4 1427 B10R0.42 CSCCSC(C)(C)C(=O)N 62a_100000212216_100000702505 [0,2,0,0,0,0|2,0,0]=4 1428 B10R0.42 CSCCSC(C)(C)C(=O)N 62a_100000702505_100000751147 [0,2,0,0,0,0|2,0,0]=4 1429 B10R0.42 CSCCSC(F)(F)C(=O)N 62a_100000212216_100009811971 [0,2,0,0,0,0|2,0,0]=4 1430 B10R0.42 CSCCSC(F)(F)C(=O)N 62a_100009811971_100000751147 [0,2,0,0,0,0|2,0,0]=4 1431 B10R0.42 CSCCSC(F)(F)C(=O)[O-] 62a_100000212216_100000745680 [0,2,0,0,0,0|1,0,1]=4 1432 B10R0.42 CSCCSC(F)(F)C(=O)[O-] 62a_100000745680_100000751147 [0,2,0,0,0,0|1,0,1]=4 1433 B10R0.42 CSCNCC(C)(C)C(=O)N 2230a_100000740840_100011218213 [0,2,0,0,0,0|2,0,0]=4 1434 B10R0.42 CSCNCC(C)(C)C(=O)N 34a_100000740840_100011218213 [0,2,0,0,0,0|2,0,0]=4 1435 B10R0.42 CSCNCC(C)(C)C(=O)O 269956a_100000693527_100011218213 [0,2,0,0,0,0|1,0,0]=3 1436 B10R0.42 CSCNCC(F)(F)C(=O)O 269956a_100000734215_100011218213 [0,2,0,0,0,0|1,0,0]=3 1437 B10R0.42 CSCNOC(C)(C)C(=O)O 269956a_100016989451_100011218213 [0,2,0,0,0,0|2,0,0]=4 1438 B10R0.42 CSCSCC(C)(C)C(=O)N 62a_100011218213_200009895572 [0,2,0,0,0,0|2,0,0]=4 1439 B10R0.42 CSCSCC(C)(C)C(=O)N 62a_200009895572_100011218213 [0,2,0,0,0,0|2,0,0]=4 1440 B10R0.75 C/C=C/CNCC(C)C(=O)O 269956a_100000749485_100102629194 [0,2,0,0,0,0|2,0,0]=4 1441 B10R0.75 C/C=C/CNCC(F)C(=O)O 269956a_100000084737_100102629194 [0,2,0,0,0,0|2,0,0]=4 1442 B10R0.75 C/C=C/COC[C@H](N)C(=O)N 34a_100000729942_100102629194 [0,2,0,0,0,0|2,0,0]=4 1443 B10R0.75 CC#CCNCC(C)C(=O)O 269956a_100000749485_100000748600 [0,2,0,0,0,0|2,0,0]=4 1444 B10R0.75 CC#CCNCC(F)C(=O)O 269956a_100000084737_100000748600 [0,2,0,0,0,0|2,0,0]=4 1445 B10R0.75 CC#CCOC[C@H](N)C(=O)N 34a_100000729942_100000748600 [0,2,0,0,0,0|2,0,0]=4 1446 B10R0.75 CC(CNCCCF)C(=O)O 269956a_100000749485_100011934791 [0,2,0,0,0,0|2,0,0]=4 1447 B10R0.75 CC(CNCCCO)C(=O)O 269956a_100000749485_100011215043 [0,2,0,0,0,0|2,0,0]=4 1448 B10R0.75 CC(CNCSC#N)C(=O)O 269956a_100000749485_100000211825 [0,2,0,0,0,0|1,0,1]=4 1449 B10R0.75 CC=CCOC[C@H](N)C(=O)N 34a_100000729942_100000070051 [0,2,0,0,0,0|2,0,0]=4 1450 B10R0.75 CCCCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210326 [0,2,0,0,0,0|2,0,0]=4 1451 B10R0.75 CCCCNCC(C)C(=O)O 269956a_100000749485_100000210211 [0,2,0,0,0,0|2,0,0]=4 1452 B10R0.75 CCCCNCC(F)C(=O)O 269956a_100000084737_100000210211 [0,2,0,0,0,0|2,0,0]=4 1453 B10R0.75 CCCCOC[C@H](N)C(=O)N 34a_100000729942_100000210210 [0,2,0,0,0,0|2,0,0]=4 1454 B10R0.75 CCOCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210147 [0,2,0,0,0,0|1,1,0]=4 1455 B10R0.75 CCOCNCC(C)C(=O)O 269956a_100000749485_100000739092 [0,2,0,0,0,0|1,1,0]=4 1456 B10R0.75 CCOCNCC(F)C(=O)O 269956a_100000084737_100000739092 [0,2,0,0,0,0|1,1,0]=4 1457 B10R0.75 CCSCCNC(C)C(=O)C 2230a_100000106463_100009814033 [0,2,0,0,0,0|2,0,0]=4 1458 B10R0.75 CCSCCNC(C)C(=O)N 2230a_100000106463_100000702099 [0,2,0,0,0,0|2,0,0]=4 1459 B10R0.75 CCSCCNC(F)C(=O)N 2230a_100000106463_100009813875 [0,2,0,0,0,0|2,0,0]=4 1460 B10R0.75 CCSCCN[C@@H](C)C(=O)O 269956a_100000743915_100000757381 [0,2,0,0,0,0|1,0,0]=3 1461 B10R0.75 CCSCCN[C@H](C)C(=O)N 2230a_100000119354_100000757381 [0,2,0,0,0,0|2,0,0]=4 1462 B10R0.75 CCSCCN[C@H](C)C(=O)N 34a_100000119354_100000757381 [0,2,0,0,0,0|2,0,0]=4 1463 B10R0.75 CCSCCOC(C)C(=O)C 34a_100000212229_100000757381 [0,2,0,0,0,0|2,0,0]=4 1464 B10R0.75 CCSCCOC(C)C(=O)C 7a_100000212035_100000179758 [0,2,0,0,0,0|2,0,0]=4 1465 B10R0.75 CCSCCOC(C)C(=O)N 34a_100000212035_100000702099 [0,2,0,0,0,0|2,0,0]=4 1466 B10R0.75 CCSCCOC(C)C(=O)N 7a_100000212035_100000702099 [0,2,0,0,0,0|2,0,0]=4 1467 B10R0.75 CCSCCOC(F)C(=O)N 34a_100000212035_100009813875 [0,2,0,0,0,0|2,0,0]=4 1468 B10R0.75 CCSCCOC(F)C(=O)N 7a_100000212035_100009813875 [0,2,0,0,0,0|2,0,0]=4 1469 B10R0.75 CCSCCOC(F)C(=O)[O-] 34a_100000212035_100020610796 [0,2,0,0,0,0|1,0,1]=4 1470 B10R0.75 CCSCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000757381 [0,2,0,0,0,0|1,0,1]=4 1471 B10R0.75 CCSCCO[C@H](C)C(=O)N 34a_100000731257_100000757381 [0,2,0,0,0,0|2,0,0]=4 1472 B10R0.75 CCSCCO[C@H](C)C(=O)N 7a_100000731257_100000757381 [0,2,0,0,0,0|2,0,0]=4 1473 B10R0.75 CCSCCSC(C)C(=O)C 62a_100000757381_100009814033 [0,2,0,0,0,0|2,0,0]=4 1474 B10R0.75 CCSCCSC(C)C(=O)C 62a_100009814033_100000757381 [0,2,0,0,0,0|2,0,0]=4 1475 B10R0.75 CCSCCSC(C)C(=O)N 62a_100000702099_100000757381 [0,2,0,0,0,0|2,0,0]=4 1476 B10R0.75 CCSCCSC(C)C(=O)N 62a_100000757381_100000702099 [0,2,0,0,0,0|2,0,0]=4 1477 B10R0.75 CCSCCSC(F)C(=O)N 62a_100000757381_100009813875 [0,2,0,0,0,0|2,0,0]=4 1478 B10R0.75 CCSCCSC(F)C(=O)N 62a_100009813875_100000757381 [0,2,0,0,0,0|2,0,0]=4 1479 B10R0.75 CCSCCSC(F)C(=O)[O-] 62a_100000757381_100020610796 [0,2,0,0,0,0|1,0,1]=4 1480 B10R0.75 CCSCCSC(F)C(=O)[O-] 62a_100020610796_100000757381 [0,2,0,0,0,0|1,0,1]=4 1481 B10R0.75 COCCCN[C@@H](C)C(=O)O 269956a_100000743915_100000740836 [0,2,0,0,0,0|1,1,0]=4 1482 B10R0.75 COCCNCC(C)C(=O)O 269956a_100000749485_100000233755 [0,2,0,0,0,0|1,1,0]=4 1483 B10R0.75 COCCNCC(F)C(=O)O 269956a_100000084737_100000233755 [0,2,0,0,0,0|1,1,0]=4 1484 B10R0.75 COCCOC[C@H](N)C(=O)N 34a_100000729942_100011201679 [0,2,0,0,0,0|1,1,0]=4 1485 B10R0.75 CSCCCNC(C)C(=O)C 2230a_100000749238_100009814033 [0,2,0,0,0,0|2,0,0]=4 1486 B10R0.75 CSCCCNC(C)C(=O)N 2230a_100000749238_100000702099 [0,2,0,0,0,0|2,0,0]=4 1487 B10R0.75 CSCCCNC(F)C(=O)N 2230a_100000749238_100009813875 [0,2,0,0,0,0|2,0,0]=4 1488 B10R0.75 CSCCCOC(C)C(=O)C 7a_100000690336_100000179758 [0,2,0,0,0,0|2,0,0]=4 1489 B10R0.75 CSCCCOC(C)C(=O)N 34a_100000690336_100000702099 [0,2,0,0,0,0|2,0,0]=4 1490 B10R0.75 CSCCCOC(C)C(=O)N 7a_100000690336_100000702099 [0,2,0,0,0,0|2,0,0]=4 1491 B10R0.75 CSCCCOC(F)C(=O)N 34a_100000690336_100009813875 [0,2,0,0,0,0|2,0,0]=4 1492 B10R0.75 CSCCCOC(F)C(=O)N 7a_100000690336_100009813875 [0,2,0,0,0,0|2,0,0]=4 1493 B10R0.75 CSCCCOC(F)C(=O)[O-] 34a_100000690336_100020610796 [0,2,0,0,0,0|1,0,1]=4 1494 B10R0.75 CSCCNCC(C)C(=O)O 269956a_100000749485_100000212216 [0,2,0,0,0,0|1,0,0]=3 1495 B10R0.75 CSCCNCC(F)C(=O)O 269956a_100000084737_100000212216 [0,2,0,0,0,0|1,0,0]=3 1496 B10R0.75 CSCCOCC(C)C(=O)C 34a_100000032740_100000212216 [0,2,0,0,0,0|2,0,0]=4 1497 B10R0.75 CSCCOCC(C)C(=O)C 7a_100000032740_100000212216 [0,2,0,0,0,0|2,0,0]=4 1498 B10R0.75 CSCCOC[C@H](N)C(=O)N 34a_100000729942_100000212216 [0,2,0,0,0,0|1,0,0]=3 1499 B10R0.75 C[C@H](NCCCCF)C(=O)O 269956a_100000743915_100000729493 [0,2,0,0,0,0|2,0,0]=4 1500 B10R0.75 C[C@H](NCCCCO)C(=O)O 269956a_100000743915_100000210776 [0,2,0,0,0,0|2,0,0]=4 1501 B10R0.75 C[C@H](NCCSC#N)C(=O)O 269956a_100000743915_100000034367 [0,2,0,0,0,0|1,0,1]=4 1502 B10R0.75 N#CSCNCC(F)C(=O)O 269956a_100000084737_100000211825 [0,2,0,0,0,0|1,0,1]=4 1503 B10R0.75 NC(=O)[C@@H](N)COCCCF 34a_100000729942_100011934791 [0,2,0,0,0,0|2,0,0]=4 1504 B10R0.75 NC(=O)[C@@H](N)COCCCO 34a_100000729942_100000230001 [0,2,0,0,0,0|2,0,0]=4 1505 B10R0.75 O=C(O)C(F)CNCCCF 269956a_100000084737_100011934791 [0,2,0,0,0,0|2,0,0]=4 1506 B10R0.75 O=C(O)C(F)CNCCCO 269956a_100000084737_100011215043 [0,2,0,0,0,0|2,0,0]=4 1507 B10R0.98 C=C(C)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000730704 [0,2,0,0,0,0|2,0,0]=4 1508 B10R0.98 C=C(C)CNCC(C)C(=O)O 269956a_100000749485_100000748629 [0,2,0,0,0,0|2,0,0]=4 1509 B10R0.98 C=C(C)CNCC(F)C(=O)O 269956a_100000084737_100000748629 [0,2,0,0,0,0|2,0,0]=4 1510 B10R0.98 C=C(C)COC[C@H](N)C(=O)N 34a_100000729942_100000748629 [0,2,0,0,0,0|2,0,0]=4 1511 B10R0.98 CC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000053229 [0,2,0,0,0,0|2,0,0]=4 1512 B10R0.98 CC(C)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210312 [0,2,0,0,0,0|2,0,0]=4 1513 B10R0.98 CC(C)CNCC(C)C(=O)O 269956a_100000749485_100000210760 [0,2,0,0,0,0|2,0,0]=4 1514 B10R0.98 CC(C)CNCC(F)C(=O)O 269956a_100000084737_100000210760 [0,2,0,0,0,0|2,0,0]=4 1515 B10R0.98 CC(C)COC[C@H](N)C(=O)N 34a_100000729942_100000210624 [0,2,0,0,0,0|2,0,0]=4 1516 B10R0.98 CC(CNC[C@@H](C)O)C(=O)O 269956a_100000749485_100009817552 [0,2,0,0,0,0|2,0,0]=4 1517 B10R0.98 CC(O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100012276601 [0,2,0,0,0,0|2,0,0]=4 1518 B10R0.98 CC(O)CNCC(C)C(=O)O 269956a_100000749485_100011218427 [0,2,0,0,0,0|2,0,0]=4 1519 B10R0.98 CC(O)CNCC(F)C(=O)O 269956a_100000084737_100011218427 [0,2,0,0,0,0|2,0,0]=4 1520 B10R0.98 CC(O)COC[C@H](N)C(=O)N 34a_100000729942_100011218427 [0,2,0,0,0,0|2,0,0]=4 1521 B10R0.98 C[C@@H](O)CNCC(F)C(=O)O 269956a_100000084737_100009817552 [0,2,0,0,0,0|2,0,0]=4 1522 B10R0.98 C[C@@H](O)COC[C@H](N)C(=O)N 34a_100000729942_100009817552 [0,2,0,0,0,0|2,0,0]=4 1523 B10R0.98 C[C@H](NCCN(C)C)C(=O)O 269956a_100000743915_100000755713 [0,2,0,0,0,0|2,0,0]=4 1524 B8R1.47 CSC1CC(C1)CO 62a_100009874164_200000210301 [1,0,0,1,0,0|1,0,1]=4 1525 B8R1.47 CSC1CC(C1)CO 62a_200000210301_100009874164 [1,0,0,1,0,0|1,0,1]=4 1526 B8R1.47 [13CH3]SC1CC(C1)CO 62a_100009874164_200025704644 [1,0,0,1,0,0|1,0,1]=4 1527 B8R1.47 [13CH3]SC1CC(C1)CO 62a_200025704644_100009874164 [1,0,0,1,0,0|1,0,1]=4 1528 B8R1.6 CNCC1CC(=O)C1 2230a_106832991635_100009874392 [1,0,0,1,0,0|2,0,0]=4 1529 B8R1.6 CNCC1CC(=O)C1 7a_106832991635_100009874392 [1,0,0,1,0,0|2,0,0]=4 1530 B8R1.6 COCC1CC(=O)C1 34a_100000101936_200000210301 [1,0,0,1,0,0|1,1,0]=4 1531 B8R1.6 CSCC1CC(=O)C1 62a_100009874392_200000210301 [1,0,0,1,0,0|1,0,0]=3 1532 B8R1.6 CSCC1CC(=O)C1 62a_200000210301_100009874392 [1,0,0,1,0,0|1,0,0]=3 1533 B8R1.6 [13CH3]OCC1CC(=O)C1 34a_100000101936_200025704644 [1,0,0,1,0,0|1,1,0]=4 1534 B8R1.6 [13CH3]SCC1CC(=O)C1 62a_100009874392_200025704644 [1,0,0,1,0,0|1,0,0]=3 1535 B8R1.6 [13CH3]SCC1CC(=O)C1 62a_200025704644_100009874392 [1,0,0,1,0,0|1,0,0]=3 1536 B8R1.7 CC(=O)C1CCCC1 1458a_100000070787_100000179811 [1,0,0,1,0,0|2,0,0]=4 1537 B8R1.7 CC(=O)C1CCCC1 1458a_100000210718_200000210301 [1,0,0,1,0,0|2,0,0]=4 1538 B8R1.7 CC(=O)C1CCOC1 1458a_100000070787_100000690089 [1,0,0,1,0,0|1,1,0]=4 1539 B8R1.7 CC(=O)C1CCOC1 1458a_100011219752_200000210301 [1,0,0,1,0,0|1,1,0]=4 1540 B8R1.7 CC(=O)N1CCSC1 11a_100011215254_100015343762 [1,0,0,1,0,0|2,0,0]=4 1541 B8R1.7 CC(=O)N1CCSC1 240690a_100011215254_100015343762 [1,0,0,1,0,0|2,0,0]=4 1542 B8R1.7 CC(=O)N1CCSC1 527a_100011215254_100103153847 [1,0,0,1,0,0|2,0,0]=4 1543 B8R1.7 [13CH3]C(=O)C1CCCC1 1458a_100000210718_200025704644 [1,0,0,1,0,0|2,0,0]=4 1544 B8R1.7 [13CH3]C(=O)C1CCOC1 1458a_100011219752_200025704644 [1,0,0,1,0,0|1,1,0]=4 1545 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [1,0,0,1,0,0|1,0,0]=3 1546 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [1,0,0,1,0,0|1,0,0]=3 1547 B8R1.34 CC(=O)CC1CCC1 1458a_100000070787_100000763275 [1,0,0,1,0,0|2,0,0]=4 1548 B8R1.34 CC(=O)CC1CCC1 1458a_100000763092_200000210301 [1,0,0,1,0,0|2,0,0]=4 1549 B8R1.34 CC(=O)CC1COC1 1458a_100000070787_100010264016 [1,0,0,1,0,0|1,1,0]=4 1550 B8R1.34 CC(=O)CC1COC1 1458a_100000687760_200000210301 [1,0,0,1,0,0|1,1,0]=4 1551 B8R1.34 CC(=O)NC1CSC1 11a_100016994217_100015343762 [1,0,0,1,0,0|2,0,0]=4 1552 B8R1.34 CC(=O)NC1CSC1 1626a_100016994217_100015343762 [1,0,0,1,0,0|2,0,0]=4 1553 B8R1.34 CC(=O)NC1CSC1 240690a_100016994217_100015343762 [1,0,0,1,0,0|2,0,0]=4 1554 B8R1.34 CC(=O)NC1CSC1 527a_100016994217_100103153847 [1,0,0,1,0,0|2,0,0]=4 1555 B8R1.34 [13CH3]C(=O)CC1CCC1 1458a_100000763092_200025704644 [1,0,0,1,0,0|2,0,0]=4 1556 B8R1.34 [13CH3]C(=O)CC1COC1 1458a_100000687760_200025704644 [1,0,0,1,0,0|1,1,0]=4 1557 B8R1.35 CC(=O)CCC1CC1 1458a_100000070787_100000694398 [1,0,0,1,0,0|2,0,0]=4 1558 B8R1.35 CC(=O)CCC1CC1 1458a_100000756386_200000210301 [1,0,0,1,0,0|2,0,0]=4 1559 B8R1.35 CC(=O)CCC1CO1 1458a_100000070787_100000732470 [1,0,0,1,0,0|1,1,0]=4 1560 B8R1.35 O=C(O)CNC1CC1 269956a_100016091260_100000211595 [1,0,0,1,0,0|2,0,0]=4 1561 B8R1.35 [13CH3]C(=O)CCC1CC1 1458a_100000756386_200025704644 [1,0,0,1,0,0|2,0,0]=4 1562 B8R1.36 CSCCCC1CO1 62a_100000733510_200000210301 [1,0,0,1,0,0|1,0,1]=4 1563 B8R1.36 CSCCCC1CO1 62a_200000210301_100000733510 [1,0,0,1,0,0|1,0,1]=4 1564 B8R1.36 [13CH3]SCCCC1CO1 62a_100000733510_200025704644 [1,0,0,1,0,0|1,0,1]=4 1565 B8R1.36 [13CH3]SCCCC1CO1 62a_200025704644_100000733510 [1,0,0,1,0,0|1,0,1]=4 1566 B8R1.43 CCC1CC1C(=O)C 1458a_200011661523_200000210301 [1,0,0,1,0,0|2,0,0]=4 1567 B8R1.43 CCC1CC1C(=O)[13CH3] 1458a_200011661523_200025704644 [1,0,0,1,0,0|2,0,0]=4 1568 B8R1.23 CC(=O)C1CC(C1)C 1458a_100000686124_200000210301 [1,0,0,1,0,0|2,0,0]=4 1569 B8R1.23 CC1CC(C1)C(=O)[13CH3] 1458a_100000686124_200025704644 [1,0,0,1,0,0|2,0,0]=4 1570 B8R1.78 CC(=O)C1(CCC1)C 1458a_100000684636_200000210301 [1,0,0,1,0,0|2,0,0]=4 1571 B8R1.78 CC(=O)C1(CCC1)O 1458a_100000242746_200000210301 [1,0,0,1,0,0|2,0,0]=4 1572 B8R1.78 CC1(CCC1)C(=O)[13CH3] 1458a_100000684636_200025704644 [1,0,0,1,0,0|2,0,0]=4 1573 B8R1.78 [13CH3]C(=O)C1(CCC1)O 1458a_100000242746_200025704644 [1,0,0,1,0,0|2,0,0]=4 1574 B10R1.16 CSCCC1COS(=O)O1 62a_200000210301_100009840081 [0,0,0,1,0,1|2,0,0]=4 1575 B10R1.16 CSCSC1COC(=O)O1 62a_100011218213_100000032252 [0,0,0,1,0,1|2,0,0]=4 1576 B10R1.16 [13CH3]SCCC1COS(=O)O1 62a_200025704644_100009840081 [0,0,0,1,0,1|2,0,0]=4 1577 B10R1.18 CC(=O)NC1CCSCC1 11a_100000748639_100015343762 [0,0,0,1,0,1|2,0,0]=4 1578 B10R1.18 CC(=O)NC1CCSCC1 1626a_100000748639_100015343762 [0,0,0,1,0,1|2,0,0]=4 1579 B10R1.18 CC(=O)NC1CCSCC1 240690a_100000748639_100015343762 [0,0,0,1,0,1|2,0,0]=4 1580 B10R1.18 CC(=O)NC1CCSCC1 527a_100000748639_100103153847 [0,0,0,1,0,1|2,0,0]=4 1581 B10R1.54 CN1CCC(C1)CC(=O)O 269956a_100000719201_200000210301 [0,0,0,1,0,1|2,0,0]=4 1582 B10R1.54 [13CH3]N1CCC(C1)CC(=O)O 269956a_100000719201_200025704644 [0,0,0,1,0,1|2,0,0]=4 1583 B10R1.61 CN1CCSCC1C(=O)O 269956a_100011346106_200000210301 [0,0,0,1,0,1|2,0,0]=4 1584 B10R1.61 [13CH3]N1CCSCC1C(=O)O 269956a_100011346106_200025704644 [0,0,0,1,0,1|2,0,0]=4 1585 B10R1.268 CN(CC(=O)O)CC1CS1 269956a_100000746989_100000031435 [0,0,0,1,0,1|2,0,0]=4 1586 B10R1.23 CC(=O)C(C)N1CCSC1 2230a_100011215254_100009814033 [0,1,0,1,0,0|2,0,0]=4 1587 B10R1.23 CC(=O)C(C)N1CCSC1 269982a_100011215254_100009814033 [0,1,0,1,0,0|2,0,0]=4 1588 B10R1.23 CC(C(=O)N)N1CCSC1 2230a_100011215254_100000702099 [0,1,0,1,0,0|2,0,0]=4 1589 B10R1.23 CC(C(=O)N)N1CCSC1 269982a_100011215254_100000184083 [0,1,0,1,0,0|2,0,0]=4 1590 B10R1.23 NC(=O)C(F)N1CCSC1 2230a_100011215254_100009813875 [0,1,0,1,0,0|2,0,0]=4 1591 B10R1.23 NC(=O)C(F)N1CCSC1 269982a_100011215254_100009813875 [0,1,0,1,0,0|2,0,0]=4 1592 B10R1.86 CSCN1CCC1C(=O)O 269956a_100000021838_100011218213 [0,1,0,1,0,0|2,0,0]=4 1593 B10R1.291 CN1CCC[C@@]1(C)C(=O)O 269956a_100009816582_200000210301 [0,1,0,1,0,0|2,0,0]=4 1594 B10R1.291 C[C@]1(CCCN1[13CH3])C(=O)O 269956a_100009816582_200025704644 [0,1,0,1,0,0|2,0,0]=4 1595 B10R1.13 CN1CCC(CC1)C(=O)O 269956a_100000210459_200000210301 [0,1,0,1,0,0|2,0,0]=4 1596 B10R1.13 [13CH3]N1CCC(CC1)C(=O)O 269956a_100000210459_200025704644 [0,1,0,1,0,0|2,0,0]=4 1597 B10R1.205 CC(=O)C(C)SCC1CS1 62a_100000031435_100009814033 [0,1,0,1,0,0|2,0,0]=4 1598 B10R1.205 CC(=O)C(C)SCC1CS1 62a_100009814033_100000031435 [0,1,0,1,0,0|2,0,0]=4 1599 B10R1.205 CC(CNC1CC1)C(=O)O 269956a_100000749485_100000211595 [0,1,0,1,0,0|2,0,0]=4 1600 B10R1.205 CC(SCC1CS1)C(=O)N 62a_100000031435_100000702099 [0,1,0,1,0,0|2,0,0]=4 1601 B10R1.205 CC(SCC1CS1)C(=O)N 62a_100000702099_100000031435 [0,1,0,1,0,0|2,0,0]=4 1602 B10R1.205 C[C@@H](OCC1CS1)C(=O)N 7a_100000731257_100000031435 [0,1,0,1,0,0|2,0,0]=4 1603 B10R1.205 C[C@H](NCC1CC1)C(=O)O 269956a_100000743915_100000742324 [0,1,0,1,0,0|2,0,0]=4 1604 B10R1.205 C[C@H](NCC1CO1)C(=O)O 269956a_100000743915_102125554688 [0,1,0,1,0,0|1,1,0]=4 1605 B10R1.205 C[C@H](NCC1CS1)C(=O)O 269956a_100000743915_100000031435 [0,1,0,1,0,0|1,0,0]=3 1606 B10R1.205 C[C@H](NC[C@@H]1CO1)C(=O)O 269956a_100000743915_100000745022 [0,1,0,1,0,0|1,1,0]=4 1607 B10R1.205 C[C@H](OCC1CS1)C(=O)[O-] 7a_217856618621_100000031435 [0,1,0,1,0,0|1,0,1]=4 1608 B10R1.205 NC(=O)C(F)SCC1CS1 62a_100000031435_100009813875 [0,1,0,1,0,0|2,0,0]=4 1609 B10R1.205 NC(=O)C(F)SCC1CS1 62a_100009813875_100000031435 [0,1,0,1,0,0|2,0,0]=4 1610 B10R1.205 NC(=O)[C@@H](N)COC1CC1 34a_100000729942_100000211595 [0,1,0,1,0,0|2,0,0]=4 1611 B10R1.205 O=C(O)C(F)CNC1CC1 269956a_100000084737_100000211595 [0,1,0,1,0,0|2,0,0]=4 1612 B10R1.205 O=C([O-])C(F)SCC1CS1 62a_100000031435_100020610796 [0,1,0,1,0,0|1,0,1]=4 1613 B10R1.205 O=C([O-])C(F)SCC1CS1 62a_100020610796_100000031435 [0,1,0,1,0,0|1,0,1]=4 1614 B10R1.14 COC(=O)[C@@H]1CCN(C1)C 2230a_100016989057_200000210301 [0,1,0,1,0,0|2,0,0]=4 1615 B10R1.14 COC(=O)[C@@H]1CCN(C1)C 269982a_100016989057_200000210301 [0,1,0,1,0,0|2,0,0]=4 1616 B10R1.14 COC(=O)[C@@H]1CCN(C1)[13CH3] 2230a_100016989057_200025704644 [0,1,0,1,0,0|2,0,0]=4 1617 B10R1.14 COC(=O)[C@@H]1CCN(C1)[13CH3] 269982a_100016989057_200025704644 [0,1,0,1,0,0|2,0,0]=4 1618 B10R1.15 CCC(=O)C1CCSCC1 1458a_100000755232_100000210202 [0,1,0,1,0,0|2,0,0]=4 1619 B10R1.15 CNC(=O)C1CCSCC1 11a_106832991635_100000755232 [0,1,0,1,0,0|2,0,0]=4 1620 B10R1.15 CNC(=O)C1CCSCC1 1626a_100102657272_100000755232 [0,1,0,1,0,0|2,0,0]=4 1621 B10R1.15 CNC(=O)C1CCSCC1 240690a_100102657272_100000755232 [0,1,0,1,0,0|2,0,0]=4 1622 B10R1.15 CNC(=O)C1CCSCC1 527a_100102657272_100000755232 [0,1,0,1,0,0|2,0,0]=4 1623 B10R1.15 O=C(CF)C1CCSCC1 1458a_100000755232_100015361967 [0,1,0,1,0,0|2,0,0]=4 1624 B10R1.15 O=C(CO)C1CCCCC1 1458a_100000210174_100000210327 [0,1,0,1,0,0|2,0,0]=4 1625 B10R1.15 O=C(CO)C1CCOCC1 1458a_100000210174_100011324220 [0,1,0,1,0,0|1,1,0]=4 1626 B10R1.15 O=C(CO)N1CCSCC1 240690a_100000737611_100000210174 [0,1,0,1,0,0|2,0,0]=4 1627 B10R1.15 O=C(CO)N1CCSCC1 527a_100000737611_100000210174 [0,1,0,1,0,0|2,0,0]=4 1628 B10R1.19 CNC1CCCCCC1=O 7a_106832991635_100000243696 [0,1,0,1,0,0|2,0,0]=4 1629 B10R1.19 CNC1CCCCNC1=O 2230a_100000698827_200000210301 [0,1,0,1,0,0|2,0,0]=4 1630 B10R1.19 CNC1CCCCNC1=O 2230a_106832991635_100000735217 [0,1,0,1,0,0|2,0,0]=4 1631 B10R1.19 CNC1CCCCNC1=O 34a_100000698827_200000210301 [0,1,0,1,0,0|2,0,0]=4 1632 B10R1.19 CNC1CCCCNC1=O 7a_106832991635_100000735217 [0,1,0,1,0,0|2,0,0]=4 1633 B10R1.19 [13CH3]NC1CCCCNC1=O 2230a_100000698827_200025704644 [0,1,0,1,0,0|2,0,0]=4 1634 B10R1.19 [13CH3]NC1CCCCNC1=O 34a_100000698827_200025704644 [0,1,0,1,0,0|2,0,0]=4 1635 B10R1.29 CSCN[C@@H]1CONC1=O 2230a_100000765999_100011218213 [0,1,0,1,0,0|2,0,0]=4 1636 B10R1.29 CSCN[C@@H]1CONC1=O 34a_100000765999_100011218213 [0,1,0,1,0,0|2,0,0]=4 1637 B10R1.29 CSCSC1CCOC1=O 62a_100000211211_100011218213 [0,1,0,1,0,0|2,0,0]=4 1638 B10R1.29 CSCSC1CCOC1=O 62a_100011218213_100000211211 [0,1,0,1,0,0|2,0,0]=4 1639 B10R1.99 COC(=O)C1CN1CSC 2230a_200009830135_100011218213 [0,1,0,1,0,0|2,0,0]=4 1640 B10R1.169 CNC1CC(C1)C(=O)OC 34a_100102657272_100009897219 [0,1,0,1,0,0|2,0,0]=4 1641 B10R1.169 CNC1CC(C1)C(=O)OC 7a_106832991635_100009897219 [0,1,0,1,0,0|2,0,0]=4 1642 B10R1.169 COC(=O)C1CC(C1)OC 34a_100138415774_100009897219 [0,1,0,1,0,0|1,1,0]=4 1643 B10R1.169 COC(=O)C1CC(C1)OC 7a_100000076263_200000210301 [0,1,0,1,0,0|1,1,0]=4 1644 B10R1.169 COC(=O)C1CC(C1)O[13CH3] 7a_100000076263_200025704644 [0,1,0,1,0,0|1,1,0]=4 1645 B10R1.169 COC(=O)C1CC(C1)SC 62a_100009897219_200000210301 [0,1,0,1,0,0|1,0,0]=3 1646 B10R1.169 COC(=O)C1CC(C1)SC 62a_200000210301_100009897219 [0,1,0,1,0,0|1,0,0]=3 1647 B10R1.169 COC(=O)C1CC(C1)S[13CH3] 62a_100009897219_200025704644 [0,1,0,1,0,0|1,0,0]=3 1648 B10R1.169 COC(=O)C1CC(C1)S[13CH3] 62a_200025704644_100009897219 [0,1,0,1,0,0|1,0,0]=3 1649 B10R1.169 CSC1CN(C1)C(=O)CO 240690a_100016990038_100000210174 [0,1,0,1,0,0|2,0,0]=4 1650 B10R1.169 CSC1CN(C1)C(=O)CO 527a_100016990038_100000210174 [0,1,0,1,0,0|2,0,0]=4 1651 B10R1.31 CN[C@@H]1C=C[C@@H](C1)C(=O)O 269956a_100016988855_200000210301 [0,1,0,1,0,0|2,0,0]=4 1652 B10R1.31 CN[C@H]1CC[C@H](C1)C(=O)O 269956a_100015195206_200000210301 [0,1,0,1,0,0|2,0,0]=4 1653 B10R1.31 [13CH3]N[C@@H]1C=C[C@@H](C1)C(=O)O 269956a_100016988855_200025704644 [0,1,0,1,0,0|2,0,0]=4 1654 B10R1.31 [13CH3]N[C@H]1CC[C@H](C1)C(=O)O 269956a_100015195206_200025704644 [0,1,0,1,0,0|2,0,0]=4 1655 B10R1.219 CNC(C(=O)O)C1CCC1 269956a_100000765838_200000210301 [0,1,0,1,0,0|1,0,0]=3 1656 B10R1.219 [13CH3]NC(C(=O)O)C1CCC1 269956a_100000765838_200025704644 [0,1,0,1,0,0|1,0,0]=3 1657 B10R1.437 CNCCC1(CC1)C(=O)O 269956a_100000690630_200000210301 [0,1,0,1,0,0|2,0,0]=4 1658 B10R1.437 CSCNC1(CC1)C(=O)O 269956a_100000746478_100011218213 [0,1,0,1,0,0|2,0,0]=4 1659 B10R1.437 [13CH3]NCCC1(CC1)C(=O)O 269956a_100000690630_200025704644 [0,1,0,1,0,0|2,0,0]=4 1660 B10R1.477 CNC1(CCCC1)C(=O)N 2230a_100000755618_200000210301 [0,1,0,1,0,0|2,0,0]=4 1661 B10R1.477 CNC1(CCCC1)C(=O)N 34a_100000755618_200000210301 [0,1,0,1,0,0|2,0,0]=4 1662 B10R1.477 CNC1(CCCC1)C(=O)O 269956a_100000739329_200000210301 [0,1,0,1,0,0|1,0,0]=3 1663 B10R1.477 [13CH3]NC1(CCCC1)C(=O)N 2230a_100000755618_200025704644 [0,1,0,1,0,0|2,0,0]=4 1664 B10R1.477 [13CH3]NC1(CCCC1)C(=O)N 34a_100000755618_200025704644 [0,1,0,1,0,0|2,0,0]=4 1665 B10R1.477 [13CH3]NC1(CCCC1)C(=O)O 269956a_100000739329_200025704644 [0,1,0,1,0,0|1,0,0]=3 1666 B10R1.113 CC(=O)[C@@H]1CCN=C(N1)C 1458a_100015271614_200000210301 [0,1,0,1,0,0|2,0,0]=4 1667 B10R1.113 CC1=NCC[C@H](N1)C(=O)[13CH3] 1458a_100015271614_200025704644 [0,1,0,1,0,0|2,0,0]=4 1668 B10R1.204 CC(=O)C(C)OC1CSC1 7a_100000072292_100000179758 [0,1,0,1,0,0|2,0,0]=4 1669 B10R1.204 CC(OC1CSC1)C(=O)N 7a_100000072292_100000702099 [0,1,0,1,0,0|2,0,0]=4 1670 B10R1.204 C[C@H](NC1CCC1)C(=O)O 269956a_100000743915_100000749161 [0,1,0,1,0,0|2,0,0]=4 1671 B10R1.204 C[C@H](NC1COC1)C(=O)O 269956a_100000743915_100009818527 [0,1,0,1,0,0|1,1,0]=4 1672 B10R1.204 NC(=O)C(F)OC1CSC1 7a_100000072292_100009813875 [0,1,0,1,0,0|2,0,0]=4 1673 B10R1.37 CCSCCC1CCC1=O 62a_100000210202_200016118888 [0,1,0,1,0,0|2,0,0]=4 1674 B10R1.37 CCSCCC1CCC1=O 62a_200016118888_100000210202 [0,1,0,1,0,0|2,0,0]=4 1675 B10R1.37 CSCCOC1CCC1=O 34a_100000230434_100009892977 [0,1,0,1,0,0|2,0,0]=4 1676 B10R1.37 CSCCOC1CCC1=O 7a_100000230434_100009892977 [0,1,0,1,0,0|2,0,0]=4 1677 B10R1.37 CSCCSC1CCC1=O 62a_100000212216_100009892977 [0,1,0,1,0,0|2,0,0]=4 1678 B10R1.37 CSCCSC1CCC1=O 62a_100009892977_100000751147 [0,1,0,1,0,0|2,0,0]=4 1679 B10R1.37 O=C1CCC1CCSCF 62a_100015361967_200016118888 [0,1,0,1,0,0|2,0,0]=4 1680 B10R1.37 O=C1CCC1CCSCF 62a_200016118888_100015361967 [0,1,0,1,0,0|2,0,0]=4 1681 B10R1.93 CCN[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_100000210202 [0,1,0,1,0,0|2,0,0]=4 1682 B10R1.93 CSCN1CC(C1)C(=O)N 34a_100025753142_100011218213 [0,1,0,1,0,0|2,0,0]=4 1683 B10R1.93 O=C(O)[C@H]1C[C@H](C1)NCF 269956a_100000738708_100015361967 [0,1,0,1,0,0|2,0,0]=4 1684 B10R0.78 CCCCC(C)NCC(=O)O 269956a_100016091260_200011215066 [0,0,0,0,0,2|2,0,0]=4