0 B9R1.35 CC(=O)C1CCC(C1)O 1458a_100000688591_200000210301 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.35 CC(=O)C1CCN(C1)C 1458a_100000739633_200000210301 [0,0,0,0,0,0|4,0,0]=4 2 B9R1.35 CC(=O)N1CCC(C1)O 240690a_100011215560_100015343762 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.35 CC(=O)N1CCC(C1)O 527a_100011215560_100103153847 [0,0,0,0,0,0|3,0,0]=3 4 B9R1.35 CC(=O)N1CC[C@@H](C1)F 11a_100015203821_100015343762 [0,0,0,0,0,0|4,0,0]=4 5 B9R1.35 CC(=O)N1CC[C@@H](C1)F 1626a_100015203821_100015343762 [0,0,0,0,0,0|4,0,0]=4 6 B9R1.35 CC(=O)N1CC[C@@H](C1)F 240690a_100015203821_100015343762 [0,0,0,0,0,0|4,0,0]=4 7 B9R1.35 CC(=O)N1CC[C@@H](C1)F 527a_100015203821_100103153847 [0,0,0,0,0,0|4,0,0]=4 8 B9R1.35 CC(=O)N1CC[C@H](C1)C 11a_100016987628_100015343762 [0,0,0,0,0,0|4,0,0]=4 9 B9R1.35 CC(=O)N1CC[C@H](C1)C 240690a_100016987628_100015343762 [0,0,0,0,0,0|4,0,0]=4 10 B9R1.35 CC(=O)N1CC[C@H](C1)C 527a_100016987628_100103153847 [0,0,0,0,0,0|4,0,0]=4 11 B9R1.35 CN(C)C1CCC(C1)O 270004a_100102631434_100012614533 [0,0,0,0,0,0|4,0,0]=4 12 B9R1.35 CN1CCC(C1)C(=O)N 2230a_100000752358_200000210301 [0,0,0,0,0,0|4,0,0]=4 13 B9R1.35 CN1CCC(C1)C(=O)N 269982a_100000752358_200000210301 [0,0,0,0,0,0|4,0,0]=4 14 B9R1.35 CN1CCC(C1)C(=O)N 34a_100000752358_200000210301 [0,0,0,0,0,0|4,0,0]=4 15 B9R1.35 CN1CCC(C1)C(=O)[13CH3] 1458a_100000739633_200025704644 [0,0,0,0,0,0|4,0,0]=4 16 B9R1.35 [13CH3]C(=O)C1CCC(C1)O 1458a_100000688591_200025704644 [0,0,0,0,0,0|2,0,0]=2 17 B9R1.35 [13CH3]N1CCC(C1)C(=O)N 2230a_100000752358_200025704644 [0,0,0,0,0,0|4,0,0]=4 18 B9R1.35 [13CH3]N1CCC(C1)C(=O)N 269982a_100000752358_200025704644 [0,0,0,0,0,0|4,0,0]=4 19 B9R1.35 [13CH3]N1CCC(C1)C(=O)N 34a_100000752358_200025704644 [0,0,0,0,0,0|4,0,0]=4 20 B8R1.1 CNC1CCC(C1)O 270004a_106832991635_100012614533 [1,0,0,0,0,0|3,0,0]=4 21 B8R1.1 CN[C@H]1CC[C@H](C1)O 2230a_100015195300_200000210301 [1,0,0,0,0,0|3,0,0]=4 22 B8R1.1 [13CH3]N[C@H]1CC[C@H](C1)O 2230a_100015195300_200025704644 [1,0,0,0,0,0|3,0,0]=4 23 B8R1.7 CC(=O)C1=CCCC1 1458a_100000038896_200000210301 [1,0,0,0,0,0|2,0,1]=4 24 B8R1.7 CC(=O)C1CCCC1 1458a_100000070787_100000179811 [1,0,0,0,0,0|2,0,0]=3 25 B8R1.7 CC(=O)C1CCCC1 1458a_100000210718_200000210301 [1,0,0,0,0,0|2,0,0]=3 26 B8R1.7 CC(=O)C1CCCS1 1458a_100012002731_200000210301 [1,0,0,0,0,0|2,0,0]=3 27 B8R1.7 CC(=O)C1CCOC1 1458a_100000070787_100000690089 [1,0,0,0,0,0|3,0,0]=4 28 B8R1.7 CC(=O)C1CCOC1 1458a_100011219752_200000210301 [1,0,0,0,0,0|3,0,0]=4 29 B8R1.7 CC(=O)N1CCCC1 240690a_100000188435_100015343762 [1,0,0,0,0,0|3,0,0]=4 30 B8R1.7 CC(=O)N1CCCC1 527a_100000188435_100103153847 [1,0,0,0,0,0|3,0,0]=4 31 B8R1.7 CC(=O)[C@@H]1CCCO1 1458a_100000686382_200000210301 [1,0,0,0,0,0|2,0,0]=3 32 B8R1.7 [13CH3]C(=O)C1=CCCC1 1458a_100000038896_200025704644 [1,0,0,0,0,0|2,0,1]=4 33 B8R1.7 [13CH3]C(=O)C1CCCC1 1458a_100000210718_200025704644 [1,0,0,0,0,0|2,0,0]=3 34 B8R1.7 [13CH3]C(=O)C1CCCS1 1458a_100012002731_200025704644 [1,0,0,0,0,0|2,0,0]=3 35 B8R1.7 [13CH3]C(=O)C1CCOC1 1458a_100011219752_200025704644 [1,0,0,0,0,0|3,0,0]=4 36 B8R1.7 [13CH3]C(=O)[C@@H]1CCCO1 1458a_100000686382_200025704644 [1,0,0,0,0,0|2,0,0]=3 37 B10R1.14 C=CC(=O)N1CCC(C1)O 240690a_100011215560_200121576911 [0,1,0,0,0,0|3,0,0]=4 38 B10R1.14 CCC(=O)C1CCC(C1)O 1458a_100000688591_100000210202 [0,1,0,0,0,0|2,0,0]=3 39 B10R1.14 CCC(=O)N1CCC(C1)O 240690a_100011215560_100000210414 [0,1,0,0,0,0|3,0,0]=4 40 B10R1.14 CCC(=O)N1CCC(C1)O 527a_100011215560_100000210414 [0,1,0,0,0,0|3,0,0]=4 41 B10R1.14 CNC(=O)C1CCC(C1)O 1626a_100102657272_100000688591 [0,1,0,0,0,0|2,0,0]=3 42 B10R1.14 CNC(=O)C1CCC(C1)O 240690a_100102657272_100000688591 [0,1,0,0,0,0|2,0,0]=3 43 B10R1.14 CNC(=O)N1CCC(C1)O 2708a_100102657272_100011215560 [0,1,0,0,0,0|3,0,0]=4 44 B10R1.14 CNC(=O)N1CCC(C1)O 273464a_100102657272_100011215560 [0,1,0,0,0,0|3,0,0]=4 45 B10R1.14 COC(=O)[C@@H]1CCN(C1)C 2230a_100016989057_200000210301 [0,1,0,0,0,0|3,0,0]=4 46 B10R1.14 COC(=O)[C@@H]1CCN(C1)C 269982a_100016989057_200000210301 [0,1,0,0,0,0|3,0,0]=4 47 B10R1.14 COC(=O)[C@@H]1CCN(C1)[13CH3] 2230a_100016989057_200025704644 [0,1,0,0,0,0|3,0,0]=4 48 B10R1.14 COC(=O)[C@@H]1CCN(C1)[13CH3] 269982a_100016989057_200025704644 [0,1,0,0,0,0|3,0,0]=4 49 B10R1.14 C[C@@H]1CCN(C1)C(=O)CO 240690a_100016987628_100000210174 [0,1,0,0,0,0|3,0,0]=4 50 B10R1.14 C[C@@H]1CCN(C1)C(=O)CO 527a_100016987628_100000210174 [0,1,0,0,0,0|3,0,0]=4 51 B10R1.14 O=C(CF)C1CCC(C1)O 1458a_100000688591_100015361967 [0,1,0,0,0,0|2,0,0]=3 52 B10R1.14 O=C(CO)N1CCC(C1)O 240690a_100011215560_100000210174 [0,1,0,0,0,0|2,0,0]=3 53 B10R1.14 O=C(CO)N1CCC(C1)O 527a_100011215560_100000210174 [0,1,0,0,0,0|2,0,0]=3 54 B10R1.14 O=C(CO)N1CC[C@@H](C1)F 240690a_100015203821_100000210174 [0,1,0,0,0,0|3,0,0]=4 55 B10R1.14 O=C(CO)N1CC[C@@H](C1)F 527a_100015203821_100000210174 [0,1,0,0,0,0|3,0,0]=4 56 B10R1.31 CC(=O)N1CCC(C1)CO 240690a_100000748654_100015343762 [0,1,0,0,0,0|3,0,0]=4 57 B10R1.31 CC(=O)N1CCC(C1)CO 527a_100000748654_100103153847 [0,1,0,0,0,0|3,0,0]=4 58 B10R1.31 CC(=O)N1CC[C@@H](C1)O[13CH3] 7a_100012000934_200025704644 [0,1,0,0,0,0|3,0,0]=4 59 B10R1.31 CN[C@@H]1C=C[C@@H](C1)C(=O)O 269956a_100016988855_200000210301 [0,1,0,0,0,0|2,0,1]=4 60 B10R1.31 CN[C@H]1CC[C@H](C1)C(=O)O 269956a_100015195206_200000210301 [0,1,0,0,0,0|2,0,0]=3 61 B10R1.31 CO[C@@H]1CCN(C1)C(=O)C 11a_100000766984_100015343762 [0,1,0,0,0,0|3,0,0]=4 62 B10R1.31 CO[C@@H]1CCN(C1)C(=O)C 1626a_100000766984_100015343762 [0,1,0,0,0,0|3,0,0]=4 63 B10R1.31 CO[C@@H]1CCN(C1)C(=O)C 240690a_100000766984_100015343762 [0,1,0,0,0,0|3,0,0]=4 64 B10R1.31 CO[C@@H]1CCN(C1)C(=O)C 527a_100000766984_100103153847 [0,1,0,0,0,0|3,0,0]=4 65 B10R1.31 CO[C@H]1CCN(C1)C(=O)C 7a_100012000934_200000210301 [0,1,0,0,0,0|3,0,0]=4 66 B10R1.31 [13CH3]N[C@@H]1C=C[C@@H](C1)C(=O)O 269956a_100016988855_200025704644 [0,1,0,0,0,0|2,0,1]=4 67 B10R1.31 [13CH3]N[C@H]1CC[C@H](C1)C(=O)O 269956a_100015195206_200025704644 [0,1,0,0,0,0|2,0,0]=3 68 B10R1.58 CC(=O)N1C[C@@H]([C@H](C1)F)O 11a_100020590056_100015343762 [0,1,0,0,0,0|3,0,0]=4 69 B10R1.58 CC(=O)N1C[C@@H]([C@H](C1)F)O 240690a_100020590056_100015343762 [0,1,0,0,0,0|3,0,0]=4 70 B10R1.58 CC(=O)N1C[C@@H]([C@H](C1)F)O 527a_100020590056_100103153847 [0,1,0,0,0,0|3,0,0]=4 71 B10R1.58 CC(=O)N1C[C@H]([C@H](C1)O)C 11a_200015306588_100015343762 [0,1,0,0,0,0|3,0,0]=4 72 B10R1.58 CC(=O)N1C[C@H]([C@H](C1)O)C 240690a_200015306588_100015343762 [0,1,0,0,0,0|3,0,0]=4 73 B10R1.58 CC(=O)N1C[C@H]([C@H](C1)O)C 527a_200015306588_100103153847 [0,1,0,0,0,0|3,0,0]=4 74 B10R1.58 CC(=O)N1C[C@H]([C@H](C1)O)O 11a_100015207562_100015343762 [0,1,0,0,0,0|3,0,0]=4 75 B10R1.58 CC(=O)N1C[C@H]([C@H](C1)O)O 240690a_100015207562_100015343762 [0,1,0,0,0,0|3,0,0]=4 76 B10R1.58 CC(=O)N1C[C@H]([C@H](C1)O)O 527a_100015207562_100103153847 [0,1,0,0,0,0|3,0,0]=4 77 B10R1.59 CC(=O)[C@@H]1C[C@H](CN1C)O 1458a_100015191551_200000210301 [0,1,0,0,0,0|1,0,0]=2 78 B10R1.59 CN1C[C@@H](C[C@H]1C(=O)N)O 2230a_100020587027_200000210301 [0,1,0,0,0,0|1,0,0]=2 79 B10R1.59 CN1C[C@@H](C[C@H]1C(=O)N)O 269982a_100020587027_200000210301 [0,1,0,0,0,0|1,0,0]=2 80 B10R1.59 CN1C[C@@H](C[C@H]1C(=O)[13CH3])O 1458a_100015191551_200025704644 [0,1,0,0,0,0|1,0,0]=2 81 B10R1.59 CN1C[C@H](C[C@H]1C(=O)N)F 2230a_100020614896_200000210301 [0,1,0,0,0,0|2,0,0]=3 82 B10R1.59 CN1C[C@H](C[C@H]1C(=O)N)F 269982a_100020614896_200000210301 [0,1,0,0,0,0|2,0,0]=3 83 B10R1.59 CN1C[C@H](C[C@H]1C(=O)N)F 34a_100020614896_200000210301 [0,1,0,0,0,0|2,0,0]=3 84 B10R1.59 CN1C[C@H](C[C@H]1C(=O)O)F 269956a_100016993324_200000210301 [0,1,0,0,0,0|1,0,0]=2 85 B10R1.59 CN1C[C@H](C[C@H]1C(=O)O)O 269956a_100000750407_200000210301 [0,1,0,0,0,0|0,0,0]=1 86 B10R1.59 [13CH3]N1C[C@@H](C[C@H]1C(=O)N)O 2230a_100020587027_200025704644 [0,1,0,0,0,0|1,0,0]=2 87 B10R1.59 [13CH3]N1C[C@@H](C[C@H]1C(=O)N)O 269982a_100020587027_200025704644 [0,1,0,0,0,0|1,0,0]=2 88 B10R1.59 [13CH3]N1C[C@H](C[C@H]1C(=O)N)F 2230a_100020614896_200025704644 [0,1,0,0,0,0|2,0,0]=3 89 B10R1.59 [13CH3]N1C[C@H](C[C@H]1C(=O)N)F 269982a_100020614896_200025704644 [0,1,0,0,0,0|2,0,0]=3 90 B10R1.59 [13CH3]N1C[C@H](C[C@H]1C(=O)N)F 34a_100020614896_200025704644 [0,1,0,0,0,0|2,0,0]=3 91 B10R1.59 [13CH3]N1C[C@H](C[C@H]1C(=O)O)F 269956a_100016993324_200025704644 [0,1,0,0,0,0|1,0,0]=2 92 B10R1.59 [13CH3]N1C[C@H](C[C@H]1C(=O)O)O 269956a_100000750407_200025704644 [0,1,0,0,0,0|0,0,0]=1 93 B10R1.359 CC(=O)C1CCC(C1)(F)F 1458a_100000696201_200000210301 [0,1,0,0,0,0|3,0,0]=4 94 B10R1.359 CC(=O)N1CCC(C1)(C)O 11a_100000718628_100015343762 [0,1,0,0,0,0|3,0,0]=4 95 B10R1.359 CC(=O)N1CCC(C1)(C)O 240690a_100000718628_100015343762 [0,1,0,0,0,0|3,0,0]=4 96 B10R1.359 CC(=O)N1CCC(C1)(C)O 527a_100000718628_100103153847 [0,1,0,0,0,0|3,0,0]=4 97 B10R1.359 [13CH3]C(=O)C1CCC(C1)(F)F 1458a_100000696201_200025704644 [0,1,0,0,0,0|3,0,0]=4 98 B8R0.8 C#CCNC(C)C(=O)N 34a_100000212058_100000702099 [0,0,1,0,0,0|2,0,1]=4 99 B8R0.8 C#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000184674 [0,0,1,0,0,0|1,0,1]=3 100 B8R0.8 C#CCN[C@H](C)C(=O)N 2230a_100000119354_100000038162 [0,0,1,0,0,0|2,0,1]=4 101 B8R0.8 C#CCN[C@H](C)C(=O)N 34a_100000119354_100000184674 [0,0,1,0,0,0|2,0,1]=4 102 B8R0.8 C=C(C)C(C)NCCC 269862a_100020643023_100011216138 [0,0,1,0,0,0|3,0,0]=4 103 B8R0.8 C=C(C)C(C)NCCF 269862a_100000724931_100011216138 [0,0,1,0,0,0|3,0,0]=4 104 B8R0.8 C=C(C)C(C)NCCO 269862a_100000210304_100011216138 [0,0,1,0,0,0|2,0,0]=3 105 B8R0.8 C=CCNC(C)C(=O)C 2230a_100020586998_100009814033 [0,0,1,0,0,0|2,0,1]=4 106 B8R0.8 C=CCNC(C)C(=O)N 2230a_100020586998_100000702099 [0,0,1,0,0,0|2,0,1]=4 107 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [0,0,1,0,0,0|1,0,1]=3 108 B8R0.8 C=CCN[C@H](C)C(=O)N 2230a_100000119354_100000210623 [0,0,1,0,0,0|2,0,1]=4 109 B8R0.8 C=CCN[C@H](C)C(=O)N 34a_100000119354_100015514636 [0,0,1,0,0,0|2,0,1]=4 110 B8R0.8 CC(=O)C(C)NCCO 2230a_100016997473_100009814033 [0,0,1,0,0,0|1,0,0]=2 111 B8R0.8 CC(=O)C(C)OCCF 34a_100000212229_100011217306 [0,0,1,0,0,0|3,0,0]=4 112 B8R0.8 CC(=O)C(C)OCCO 34a_100000212229_100000211926 [0,0,1,0,0,0|2,0,0]=3 113 B8R0.8 CC(=O)C(C)SCCF 62a_100009814033_100011217306 [0,0,1,0,0,0|3,0,0]=4 114 B8R0.8 CC(=O)C(C)SCCF 62a_100011217306_100009814033 [0,0,1,0,0,0|3,0,0]=4 115 B8R0.8 CC(=O)C(C)SCCO 62a_100000211926_100009814033 [0,0,1,0,0,0|2,0,0]=3 116 B8R0.8 CC(=O)C(C)SCCO 62a_100009814033_100000211926 [0,0,1,0,0,0|2,0,0]=3 117 B8R0.8 CC(=O)N(C)CCCO 240690a_100000213112_100015343762 [0,0,1,0,0,0|3,0,0]=4 118 B8R0.8 CC(=O)N(C)CCCO 527a_100000213112_100103153847 [0,0,1,0,0,0|3,0,0]=4 119 B8R0.8 CC(C)C(C)NCCO 2230a_100000211541_100000211926 [0,0,1,0,0,0|2,0,1]=4 120 B8R0.8 CC(CNCF)C(=O)O 269956a_100000749485_100015361967 [0,0,1,0,0,0|3,0,0]=4 121 B8R0.8 CC(NCCF)C(=O)N 34a_100000724931_100000702099 [0,0,1,0,0,0|2,0,0]=3 122 B8R0.8 CC(NCCO)C(=O)N 2230a_100016997473_100000702099 [0,0,1,0,0,0|1,0,0]=2 123 B8R0.8 CC(NCCO)C(=O)N 34a_100016990907_100000702099 [0,0,1,0,0,0|1,0,0]=2 124 B8R0.8 CC(OCCBr)C(=O)N 34a_100000211926_100000702099 [0,0,1,0,0,0|3,0,0]=4 125 B8R0.8 CC(OCCN)C(=O)N 34a_100000210304_100000702099 [0,0,1,0,0,0|3,0,0]=4 126 B8R0.8 CC(SCCF)C(=O)N 62a_100000702099_100011217306 [0,0,1,0,0,0|3,0,0]=4 127 B8R0.8 CC(SCCF)C(=O)N 62a_100011217306_100000702099 [0,0,1,0,0,0|3,0,0]=4 128 B8R0.8 CC(SCCO)C(=O)N 62a_100000211926_100000702099 [0,0,1,0,0,0|2,0,0]=3 129 B8R0.8 CC(SCCO)C(=O)N 62a_100000702099_100000211926 [0,0,1,0,0,0|2,0,0]=3 130 B8R0.8 CCCCC(C)C(=O)C 1458a_100000070787_200011215066 [0,0,1,0,0,0|3,0,0]=4 131 B8R0.8 CCCCC(C)C(=O)C 1458a_100000725509_200000210301 [0,0,1,0,0,0|3,0,0]=4 132 B8R0.8 CCCCC(C)C(=O)[13CH3] 1458a_100000725509_200025704644 [0,0,1,0,0,0|3,0,0]=4 133 B8R0.8 CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210207 [0,0,1,0,0,0|1,0,0]=2 134 B8R0.8 CCCN[C@H](C)C(=O)N 2230a_100000119354_100000210303 [0,0,1,0,0,0|2,0,0]=3 135 B8R0.8 CCCN[C@H](C)C(=O)N 34a_100000119354_100000210303 [0,0,1,0,0,0|2,0,0]=3 136 B8R0.8 CCCOC(C)C(=O)C 34a_100000212229_100000210303 [0,0,1,0,0,0|3,0,0]=4 137 B8R0.8 CCCOC(C)C(=O)N 34a_100000210258_100000702099 [0,0,1,0,0,0|3,0,0]=4 138 B8R0.8 CCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210303 [0,0,1,0,0,0|2,0,1]=4 139 B8R0.8 CCCO[C@H](C)C(=O)N 34a_100000731257_100000210303 [0,0,1,0,0,0|3,0,0]=4 140 B8R0.8 CCCO[C@H](C)C(=O)N 7a_100000731257_100000210303 [0,0,1,0,0,0|3,0,0]=4 141 B8R0.8 CCCSC(C)C(=O)C 62a_100000210303_100009814033 [0,0,1,0,0,0|3,0,0]=4 142 B8R0.8 CCCSC(C)C(=O)C 62a_100009814033_100000210303 [0,0,1,0,0,0|3,0,0]=4 143 B8R0.8 CCCSC(C)C(=O)N 62a_100000210303_100000702099 [0,0,1,0,0,0|3,0,0]=4 144 B8R0.8 CCCSC(C)C(=O)N 62a_100000702099_100000210303 [0,0,1,0,0,0|3,0,0]=4 145 B8R0.8 CCNCC(C)C(=O)O 269956a_100000749485_100000210202 [0,0,1,0,0,0|3,0,0]=4 146 B8R0.8 COCN[C@@H](C)C(=O)O 269956a_100000743915_100000766300 [0,0,1,0,0,0|2,0,0]=3 147 B8R0.8 COCN[C@H](C)C(=O)N 2230a_100000119354_100000766300 [0,0,1,0,0,0|3,0,0]=4 148 B8R0.8 CSCN[C@@H](C)C(=O)O 269956a_100000743915_100011218213 [0,0,1,0,0,0|2,0,0]=3 149 B8R0.8 CSCN[C@H](C)C(=O)N 2230a_100000119354_100011218213 [0,0,1,0,0,0|3,0,0]=4 150 B8R0.8 CSCN[C@H](C)C(=O)N 34a_100000119354_100011218213 [0,0,1,0,0,0|3,0,0]=4 151 B8R0.8 C[C@@H](NCC#N)C(=O)N 2230a_100000119354_100011215382 [0,0,1,0,0,0|2,0,1]=4 152 B8R0.8 C[C@@H](NCC=O)C(=O)N 2230a_100000119354_200015260668 [0,0,1,0,0,0|1,0,2]=4 153 B8R0.8 C[C@@H](NCC=O)C(=O)N 34a_100000119354_200009817547 [0,0,1,0,0,0|1,0,2]=4 154 B8R0.8 C[C@@H](NCCF)C(=O)N 2230a_100000119354_100011217306 [0,0,1,0,0,0|2,0,0]=3 155 B8R0.8 C[C@@H](NCCF)C(=O)N 34a_100000119354_100011217306 [0,0,1,0,0,0|2,0,0]=3 156 B8R0.8 C[C@@H](NCCO)C(=O)N 2230a_100000119354_100000211926 [0,0,1,0,0,0|1,0,0]=2 157 B8R0.8 C[C@@H](NCCO)C(=O)N 34a_100000119354_100000211926 [0,0,1,0,0,0|1,0,0]=2 158 B8R0.8 C[C@@H](OCCF)C(=O)N 34a_100000731257_100011217306 [0,0,1,0,0,0|3,0,0]=4 159 B8R0.8 C[C@@H](OCCF)C(=O)N 7a_100000731257_100011217306 [0,0,1,0,0,0|3,0,0]=4 160 B8R0.8 C[C@@H](OCCO)C(=O)N 34a_100000731257_100000211926 [0,0,1,0,0,0|2,0,0]=3 161 B8R0.8 C[C@@H](OCCO)C(=O)N 7a_100000731257_100000211926 [0,0,1,0,0,0|2,0,0]=3 162 B8R0.8 C[C@H](NCC#N)C(=O)O 269956a_100000743915_100011215382 [0,0,1,0,0,0|1,0,1]=3 163 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [0,0,1,0,0,0|0,0,2]=3 164 B8R0.8 C[C@H](NCCF)C(=O)O 269956a_100000743915_100011217306 [0,0,1,0,0,0|1,0,0]=2 165 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [0,0,1,0,0,0|0,0,0]=1 166 B8R0.8 C[C@H](OCCF)C(=O)[O-] 7a_217856618621_100011217306 [0,0,1,0,0,0|2,0,1]=4 167 B8R0.8 C[C@H](OCCO)C(=O)[O-] 7a_217856618621_100000211926 [0,0,1,0,0,0|1,0,1]=3 168 B8R0.8 NC(=O)C(=O)NCCO 240690a_100000210304_100011215815 [0,0,1,0,0,0|2,0,1]=4 169 B8R0.8 NC(=O)C(F)NCCF 34a_100000724931_100009813875 [0,0,1,0,0,0|3,0,0]=4 170 B8R0.8 NC(=O)C(F)NCCO 2230a_100016997473_100009813875 [0,0,1,0,0,0|2,0,0]=3 171 B8R0.8 NC(=O)C(F)NCCO 34a_100016990907_100009813875 [0,0,1,0,0,0|2,0,0]=3 172 B8R0.8 NC(=O)C(F)SCCO 62a_100000211926_100009813875 [0,0,1,0,0,0|3,0,0]=4 173 B8R0.8 NC(=O)C(F)SCCO 62a_100009813875_100000211926 [0,0,1,0,0,0|3,0,0]=4 174 B8R0.8 O=C([O-])C(F)NCCF 34a_100000724931_100020610796 [0,0,1,0,0,0|2,0,1]=4 175 B8R0.8 O=C([O-])C(F)NCCO 34a_100016990907_100020610796 [0,0,1,0,0,0|1,0,1]=3 176 B8R0.8 O=C([O-])C(F)SCCO 62a_100000211926_100020610796 [0,0,1,0,0,0|2,0,1]=4 177 B8R0.8 O=C([O-])C(F)SCCO 62a_100020610796_100000211926 [0,0,1,0,0,0|2,0,1]=4 178 B8R0.9 CC(=O)NC[C@H](O)CO 240690a_100020644852_100015343762 [0,0,1,0,0,0|3,0,0]=4 179 B8R0.9 CC(=O)NC[C@H](O)CO 527a_100020644852_100103153847 [0,0,1,0,0,0|3,0,0]=4 180 B8R0.9 CC(CN)OCC(=O)N 34a_100000210904_100000187820 [0,0,1,0,0,0|3,0,0]=4 181 B8R0.9 CC(CN)OCC(=O)[O-] 34a_100000210904_100020667443 [0,0,1,0,0,0|2,0,1]=4 182 B8R0.9 CCC(C)CCC(=O)C 1458a_100000701222_200000210301 [0,0,1,0,0,0|3,0,0]=4 183 B8R0.9 CCC(C)CCC(=O)[13CH3] 1458a_100000701222_200025704644 [0,0,1,0,0,0|3,0,0]=4 184 B8R0.9 CCC(C)NCC(=O)O 269956a_100016091260_100000758301 [0,0,1,0,0,0|3,0,0]=4 185 B8R0.9 CCC(O)CNC(=O)C 11a_100011218483_100015343762 [0,0,1,0,0,0|3,0,0]=4 186 B8R0.9 CCC(O)CNC(=O)C 240690a_100011218483_100015343762 [0,0,1,0,0,0|3,0,0]=4 187 B8R0.9 CCC(O)CNC(=O)C 527a_100011218483_100103153847 [0,0,1,0,0,0|3,0,0]=4 188 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,0,1,0,0,0|3,0,0]=4 189 B8R0.15 CC(C)C(CCO)N[13CH3] 2230a_100161115045_200025704644 [0,0,1,0,0,0|2,0,1]=4 190 B8R0.15 CC(C)C(CCO)N[13CH3] 34a_100161115045_200025704644 [0,0,1,0,0,0|2,0,1]=4 191 B8R0.15 CCCC(CC)C(=O)C 1458a_100000070787_100011219200 [0,0,1,0,0,0|3,0,0]=4 192 B8R0.15 CCCC(CC)C(=O)C 1458a_100011416436_200000210301 [0,0,1,0,0,0|3,0,0]=4 193 B8R0.15 CCCC(CC)C(=O)[13CH3] 1458a_100011416436_200025704644 [0,0,1,0,0,0|3,0,0]=4 194 B8R0.15 CCCC(OC)C(=O)N 34a_100011626294_200000210301 [0,0,1,0,0,0|3,0,0]=4 195 B8R0.15 CCCC(OC)C(=O)N 7a_100011626294_200000210301 [0,0,1,0,0,0|3,0,0]=4 196 B8R0.15 CCCC(O[13CH3])C(=O)N 34a_100011626294_200025704644 [0,0,1,0,0,0|3,0,0]=4 197 B8R0.15 CCCC(O[13CH3])C(=O)N 7a_100011626294_200025704644 [0,0,1,0,0,0|3,0,0]=4 198 B8R0.15 CCC[C@H](NC)C(=O)N 2230a_100000729256_200000210301 [0,0,1,0,0,0|2,0,0]=3 199 B8R0.15 CCC[C@H](NC)C(=O)N 34a_100000729256_200000210301 [0,0,1,0,0,0|2,0,0]=3 200 B8R0.15 CCC[C@H](NC)C(=O)O 269956a_100000750406_200000210301 [0,0,1,0,0,0|1,0,0]=2 201 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 2230a_100000729256_200025704644 [0,0,1,0,0,0|2,0,0]=3 202 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 34a_100000729256_200025704644 [0,0,1,0,0,0|2,0,0]=3 203 B8R0.15 CCC[C@H](N[13CH3])C(=O)O 269956a_100000750406_200025704644 [0,0,1,0,0,0|1,0,0]=2 204 B8R0.15 CCN(CCO)C(=O)C 240690a_100000210973_100015343762 [0,0,1,0,0,0|3,0,0]=4 205 B8R0.15 CCN(CCO)C(=O)C 527a_100000210973_100103153847 [0,0,1,0,0,0|3,0,0]=4 206 B8R0.15 CCN[C@H](CC)C(=O)O 269956a_100000747097_100000210202 [0,0,1,0,0,0|3,0,0]=4 207 B8R0.15 CC[C@@H](NCF)C(=O)O 269956a_100000747097_100015361967 [0,0,1,0,0,0|3,0,0]=4 208 B8R0.15 CNC(CCO)C(C)C 2230a_100161115045_200000210301 [0,0,1,0,0,0|2,0,1]=4 209 B8R0.15 CNC(CCO)C(C)C 34a_100161115045_200000210301 [0,0,1,0,0,0|2,0,1]=4 210 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [0,0,1,0,0,0|2,0,0]=3 211 B8R0.15 CN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_200000210301 [0,0,1,0,0,0|2,0,0]=3 212 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [0,0,1,0,0,0|2,0,0]=3 213 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [0,0,1,0,0,0|2,0,0]=3 214 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [0,0,1,0,0,0|2,0,0]=3 215 B8R0.15 C[Se]C[C@H](N[13CH3])C(=O)O 269956a_100015254316_200025704644 [0,0,1,0,0,0|2,0,0]=3 216 B8R0.23 CC(=O)C(C)CC(C)C 1458a_100000070787_100000731052 [0,0,1,0,0,0|3,0,0]=4 217 B8R0.23 CC(=O)N(C)CC(C)O 240690a_100000227577_100015343762 [0,0,1,0,0,0|3,0,0]=4 218 B8R0.23 CC(=O)N(C)CC(C)O 527a_100000227577_100103153847 [0,0,1,0,0,0|3,0,0]=4 219 B8R0.23 CC(=O)[C@@H](O)CC(C)C 1458a_100012027011_200000210301 [0,0,1,0,0,0|3,0,0]=4 220 B8R0.23 CC(C)C[C@H](O)C(=O)[13CH3] 1458a_100012027011_200025704644 [0,0,1,0,0,0|3,0,0]=4 221 B8R0.23 CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000210206 [0,0,1,0,0,0|3,0,0]=4 222 B8R0.28 C=C(C)CNCC(=O)N 2230a_100000711301_100000748629 [0,0,1,0,0,0|2,0,1]=4 223 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [0,0,1,0,0,0|1,0,1]=3 224 B8R0.28 C=C(C)CNCC(C)C 2230a_100000210953_100000748629 [0,0,1,0,0,0|3,0,0]=4 225 B8R0.28 C=C(C)CNCC(C)C 34a_100000210953_100000748629 [0,0,1,0,0,0|3,0,0]=4 226 B8R0.28 C=C(C)CNCC(C)O 2230a_100000210904_100000748629 [0,0,1,0,0,0|2,0,0]=3 227 B8R0.28 C=C(C)CNCC(C)O 34a_100000210904_100000748629 [0,0,1,0,0,0|2,0,0]=3 228 B8R0.28 C=C(C)COCC(C)O 34a_100000210245_100011218427 [0,0,1,0,0,0|3,0,0]=4 229 B8R0.28 C=C(C)COC[C@@H](C)O 34a_100000210245_100009817552 [0,0,1,0,0,0|3,0,0]=4 230 B8R0.28 C=C(C)CSCC(C)O 62a_100000748629_100011218427 [0,0,1,0,0,0|3,0,0]=4 231 B8R0.28 C=C(C)CSCC(C)O 62a_100011218427_100000211660 [0,0,1,0,0,0|3,0,0]=4 232 B8R0.28 C=C(C)CSC[C@@H](C)O 62a_100000748629_100009817552 [0,0,1,0,0,0|3,0,0]=4 233 B8R0.28 C=C(C)CSC[C@@H](C)O 62a_100009817552_100000211660 [0,0,1,0,0,0|3,0,0]=4 234 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [0,0,1,0,0,0|1,0,2]=4 235 B8R0.28 C=C(F)CNCC(C)C 2230a_100000210953_100009893438 [0,0,1,0,0,0|3,0,0]=4 236 B8R0.28 C=C(F)CNCC(C)C 34a_100000210953_100009893438 [0,0,1,0,0,0|3,0,0]=4 237 B8R0.28 C=C(F)CNCC(C)O 2230a_100000210904_100009893438 [0,0,1,0,0,0|2,0,0]=3 238 B8R0.28 C=C(F)CNCC(C)O 34a_100000210904_100009893438 [0,0,1,0,0,0|2,0,0]=3 239 B8R0.28 C=C(F)COCC(C)O 34a_200010262243_100011218427 [0,0,1,0,0,0|3,0,0]=4 240 B8R0.28 C=C(F)COC[C@@H](C)O 34a_200010262243_100009817552 [0,0,1,0,0,0|3,0,0]=4 241 B8R0.28 C=C(F)CSCC(C)O 62a_100000042424_100011218427 [0,0,1,0,0,0|3,0,0]=4 242 B8R0.28 C=C(F)CSCC(C)O 62a_100011218427_100000042424 [0,0,1,0,0,0|3,0,0]=4 243 B8R0.28 C=C(F)CSC[C@@H](C)O 62a_100000042424_100009817552 [0,0,1,0,0,0|3,0,0]=4 244 B8R0.28 C=C(F)CSC[C@@H](C)O 62a_100009817552_100000042424 [0,0,1,0,0,0|3,0,0]=4 245 B8R0.28 CC(=O)CCCC(C)C 1458a_100000070787_100011214892 [0,0,1,0,0,0|3,0,0]=4 246 B8R0.28 CC(=O)CCCC(C)C 1458a_100011216857_200000210301 [0,0,1,0,0,0|3,0,0]=4 247 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [0,0,1,0,0,0|2,0,0]=3 248 B8R0.28 CC(=O)COCC(C)C 1458a_100011223364_200000210301 [0,0,1,0,0,0|3,0,0]=4 249 B8R0.28 CC(=O)COCC(C)C 34a_100000211253_100000210624 [0,0,1,0,0,0|3,0,0]=4 250 B8R0.28 CC(=O)COCC(C)O 34a_100000211253_100011218427 [0,0,1,0,0,0|2,0,0]=3 251 B8R0.28 CC(=O)COC[C@@H](C)O 34a_100000211253_100009817552 [0,0,1,0,0,0|2,0,0]=3 252 B8R0.28 CC(=O)NCCC(C)O 240690a_200000755665_100015343762 [0,0,1,0,0,0|3,0,0]=4 253 B8R0.28 CC(=O)NCCC(C)O 527a_200000755665_100103153847 [0,0,1,0,0,0|3,0,0]=4 254 B8R0.28 CC(=O)NNCC(C)C 22a_100000696102_100000070787 [0,0,1,0,0,0|3,0,0]=4 255 B8R0.28 CC(=O)NNCC(C)O 22a_200000730056_100000070787 [0,0,1,0,0,0|2,0,0]=3 256 B8R0.28 CC(Br)COCC(=O)N 34a_100012180447_100000187820 [0,0,1,0,0,0|3,0,0]=4 257 B8R0.28 CC(Br)COCC(=O)[O-] 34a_100012180447_100020667443 [0,0,1,0,0,0|2,0,1]=4 258 B8R0.28 CC(C)CCCC(=O)[13CH3] 1458a_100011216857_200025704644 [0,0,1,0,0,0|3,0,0]=4 259 B8R0.28 CC(C)CNCC(=O)N 2230a_100000210953_100000747473 [0,0,1,0,0,0|2,0,0]=3 260 B8R0.28 CC(C)CNCC(=O)N 2230a_100000711301_100000210760 [0,0,1,0,0,0|2,0,0]=3 261 B8R0.28 CC(C)CNCC(=O)N 34a_100000210953_100000187820 [0,0,1,0,0,0|2,0,0]=3 262 B8R0.28 CC(C)CNCC(=O)O 269956a_100016091260_100000210760 [0,0,1,0,0,0|1,0,0]=2 263 B8R0.28 CC(C)CNCC(=O)[O-] 34a_100000210953_100020667443 [0,0,1,0,0,0|1,0,1]=3 264 B8R0.28 CC(C)CNCC(C)O 2230a_100000210904_100000210760 [0,0,1,0,0,0|2,0,1]=4 265 B8R0.28 CC(C)CNCC(C)O 2230a_100000210953_100011218427 [0,0,1,0,0,0|2,0,1]=4 266 B8R0.28 CC(C)CNCC(C)O 270004a_100000210904_100000210432 [0,0,1,0,0,0|2,0,1]=4 267 B8R0.28 CC(C)CNCC(C)O 34a_100000210904_100000210624 [0,0,1,0,0,0|2,0,1]=4 268 B8R0.28 CC(C)CNCC(C)O 34a_100000210953_100011218427 [0,0,1,0,0,0|2,0,1]=4 269 B8R0.28 CC(C)CNC[C@@H](C)O 2230a_100000210953_100009817552 [0,0,1,0,0,0|2,0,1]=4 270 B8R0.28 CC(C)CNC[C@@H](C)O 34a_100000210953_100009817552 [0,0,1,0,0,0|2,0,1]=4 271 B8R0.28 CC(C)CNC[N+](=O)[O-] 34a_100000210953_100000761209 [0,0,1,0,0,0|2,0,1]=4 272 B8R0.28 CC(C)COCC(=O)N 34a_100000210257_100000187820 [0,0,1,0,0,0|3,0,0]=4 273 B8R0.28 CC(C)COCC(=O)[13CH3] 1458a_100011223364_200025704644 [0,0,1,0,0,0|3,0,0]=4 274 B8R0.28 CC(C)COCC(=O)[O-] 34a_100000210257_100020667443 [0,0,1,0,0,0|2,0,1]=4 275 B8R0.28 CC(C)CSCC(=O)N 62a_100000210624_100000747473 [0,0,1,0,0,0|3,0,0]=4 276 B8R0.28 CC(C)CSCC(=O)N 62a_100000747473_100000210760 [0,0,1,0,0,0|3,0,0]=4 277 B8R0.28 CC(C)CSCC(=O)[O-] 62a_100000210624_100020667443 [0,0,1,0,0,0|2,0,1]=4 278 B8R0.28 CC(C)CSCC(=O)[O-] 62a_100020667443_100000210760 [0,0,1,0,0,0|2,0,1]=4 279 B8R0.28 CC(C)NOCC(=O)O 269956a_100000106656_100000210206 [0,0,1,0,0,0|3,0,0]=4 280 B8R0.28 CC(F)COCC(=O)N 34a_100015925927_100000187820 [0,0,1,0,0,0|3,0,0]=4 281 B8R0.28 CC(F)COCC(=O)[O-] 34a_100015925927_100020667443 [0,0,1,0,0,0|2,0,1]=4 282 B8R0.28 CC(O)CNCC(=O)N 2230a_100000210904_100000747473 [0,0,1,0,0,0|1,0,0]=2 283 B8R0.28 CC(O)CNCC(=O)N 2230a_100000711301_100011218427 [0,0,1,0,0,0|1,0,0]=2 284 B8R0.28 CC(O)CNCC(=O)N 34a_100000210904_100000187820 [0,0,1,0,0,0|1,0,0]=2 285 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [0,0,1,0,0,0|0,0,0]=1 286 B8R0.28 CC(O)CNCC(=O)[O-] 34a_100000210904_100020667443 [0,0,1,0,0,0|0,0,1]=2 287 B8R0.28 CC(O)CNCC(C)O 2230a_100000210904_100011218427 [0,0,1,0,0,0|1,0,1]=3 288 B8R0.28 CC(O)CNCC(C)O 34a_100000210904_100011218427 [0,0,1,0,0,0|1,0,1]=3 289 B8R0.28 CC(O)CNCC(F)F 2230a_100000210904_100011934356 [0,0,1,0,0,0|2,0,1]=4 290 B8R0.28 CC(O)CNCC(F)F 34a_100000210904_100011934356 [0,0,1,0,0,0|2,0,1]=4 291 B8R0.28 CC(O)CNCC(F)F 34a_100000765723_100011218427 [0,0,1,0,0,0|2,0,1]=4 292 B8R0.28 CC(O)CNC[C@@H](C)O 2230a_100000210904_100009817552 [0,0,1,0,0,0|1,0,1]=3 293 B8R0.28 CC(O)CNC[C@@H](C)O 34a_100000210904_100009817552 [0,0,1,0,0,0|1,0,1]=3 294 B8R0.28 CC(O)CNC[N+](=O)[O-] 34a_100000210904_100000761209 [0,0,1,0,0,0|1,0,1]=3 295 B8R0.28 CC(O)CSCC(=O)N 62a_100000747473_100011218427 [0,0,1,0,0,0|2,0,0]=3 296 B8R0.28 CC(O)CSCC(=O)N 62a_100011218427_100000747473 [0,0,1,0,0,0|2,0,0]=3 297 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100011218427_100020667443 [0,0,1,0,0,0|1,0,1]=3 298 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100020667443_100011218427 [0,0,1,0,0,0|1,0,1]=3 299 B8R0.28 CC(O)CSCC(C)O 62a_100011218427_100011218427 [0,0,1,0,0,0|2,0,1]=4 300 B8R0.28 CC(O)CSC[C@@H](C)O 62a_100009817552_100011218427 [0,0,1,0,0,0|2,0,1]=4 301 B8R0.28 CC(O)CSC[C@@H](C)O 62a_100011218427_100009817552 [0,0,1,0,0,0|2,0,1]=4 302 B8R0.28 CC(O)CSC[N+](=O)[O-] 62a_100011218427_100000761209 [0,0,1,0,0,0|2,0,1]=4 303 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [0,0,1,0,0,0|3,0,0]=4 304 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [0,0,1,0,0,0|3,0,0]=4 305 B8R0.28 C[C@@H](Cl)COCC(=O)N 34a_100016084084_100000187820 [0,0,1,0,0,0|3,0,0]=4 306 B8R0.28 C[C@@H](Cl)COCC(=O)[O-] 34a_100016084084_100020667443 [0,0,1,0,0,0|2,0,1]=4 307 B8R0.28 C[C@@H](N)COCC(=O)N 34a_100000737577_100000187820 [0,0,1,0,0,0|3,0,0]=4 308 B8R0.28 C[C@@H](N)COCC(=O)[O-] 34a_100000737577_100020667443 [0,0,1,0,0,0|2,0,1]=4 309 B8R0.28 C[C@@H](O)CNCC(=O)N 2230a_100000711301_100009817552 [0,0,1,0,0,0|1,0,0]=2 310 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [0,0,1,0,0,0|0,0,0]=1 311 B8R0.28 C[C@@H](O)CNCC(F)F 34a_100000765723_100009817552 [0,0,1,0,0,0|2,0,1]=4 312 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100000747473_100009817552 [0,0,1,0,0,0|2,0,0]=3 313 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100009817552_100000747473 [0,0,1,0,0,0|2,0,0]=3 314 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100009817552_100020667443 [0,0,1,0,0,0|1,0,1]=3 315 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100020667443_100009817552 [0,0,1,0,0,0|1,0,1]=3 316 B8R0.28 C[C@@H](O)CSC[C@@H](C)O 62a_100009817552_100009817552 [0,0,1,0,0,0|2,0,1]=4 317 B8R0.28 C[C@@H](O)CSC[N+](=O)[O-] 62a_100009817552_100000761209 [0,0,1,0,0,0|2,0,1]=4 318 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [0,0,1,0,0,0|1,0,2]=4 319 B8R0.28 NC(=O)CNCC(F)F 2230a_100000711301_100011934356 [0,0,1,0,0,0|3,0,0]=4 320 B8R0.28 NC(=O)CNCC(F)F 34a_100000765723_100000187820 [0,0,1,0,0,0|3,0,0]=4 321 B8R0.28 O=C(O)CNCC(F)F 269956a_100016091260_100011934356 [0,0,1,0,0,0|2,0,0]=3 322 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [0,0,1,0,0,0|2,0,1]=4 323 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [0,0,1,0,0,0|1,0,2]=4 324 B8R0.28 O=C([O-])CNCC(F)F 34a_100000765723_100020667443 [0,0,1,0,0,0|2,0,1]=4 325 B8R1.23 C=C1CC(C1)C(=O)C 1458a_100000065620_200000210301 [0,0,0,0,1,0|2,0,1]=4 326 B8R1.23 C=C1CC(C1)C(=O)[13CH3] 1458a_100000065620_200025704644 [0,0,0,0,1,0|2,0,1]=4 327 B8R1.23 CC(=O)C1CC(C1)C 1458a_100000686124_200000210301 [0,0,0,0,1,0|2,0,0]=3 328 B8R1.23 CC(=O)C1CC(C1)F 1458a_100000062598_200000210301 [0,0,0,0,1,0|2,0,0]=3 329 B8R1.23 CC(=O)C1CN(C1)C 1458a_100012002723_200000210301 [0,0,0,0,1,0|3,0,0]=4 330 B8R1.23 CC(=O)N1CC(C1)C 11a_100000702820_100015343762 [0,0,0,0,1,0|3,0,0]=4 331 B8R1.23 CC(=O)N1CC(C1)C 240690a_100000702820_100015343762 [0,0,0,0,1,0|3,0,0]=4 332 B8R1.23 CC(=O)N1CC(C1)C 527a_100000702820_100103153847 [0,0,0,0,1,0|3,0,0]=4 333 B8R1.23 CC(=O)N1CC(C1)F 11a_100000690557_100015343762 [0,0,0,0,1,0|3,0,0]=4 334 B8R1.23 CC(=O)N1CC(C1)F 240690a_100000690557_100015343762 [0,0,0,0,1,0|3,0,0]=4 335 B8R1.23 CC(=O)N1CC(C1)F 527a_100000690557_100103153847 [0,0,0,0,1,0|3,0,0]=4 336 B8R1.23 CC(=O)N1CC(C1)O 11a_100000749847_100015343762 [0,0,0,0,1,0|2,0,0]=3 337 B8R1.23 CC(=O)N1CC(C1)O 240690a_100000749847_100015343762 [0,0,0,0,1,0|2,0,0]=3 338 B8R1.23 CC(=O)N1CC(C1)O 527a_100000749847_100103153847 [0,0,0,0,1,0|2,0,0]=3 339 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,0,0,0,1,0|1,0,2]=4 340 B8R1.23 CC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200000210301 [0,0,0,0,1,0|1,0,0]=2 341 B8R1.23 CC1CC(C1)C(=O)[13CH3] 1458a_100000686124_200025704644 [0,0,0,0,1,0|2,0,0]=3 342 B8R1.23 CN1CC(C1)C(=O)N 34a_100025753142_200000210301 [0,0,0,0,1,0|3,0,0]=4 343 B8R1.23 CN1CC(C1)C(=O)[13CH3] 1458a_100012002723_200025704644 [0,0,0,0,1,0|3,0,0]=4 344 B8R1.23 [13CH3]C(=O)C1CC(C1)F 1458a_100000062598_200025704644 [0,0,0,0,1,0|2,0,0]=3 345 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,0,0,0,1,0|1,0,2]=4 346 B8R1.23 [13CH3]C(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200025704644 [0,0,0,0,1,0|1,0,0]=2 347 B8R1.23 [13CH3]N1CC(C1)C(=O)N 34a_100025753142_200025704644 [0,0,0,0,1,0|3,0,0]=4 348 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [0,0,0,0,1,0|3,0,0]=4 349 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [0,0,0,0,1,0|3,0,0]=4 350 B10R1.13 CC(=O)C1CCC(CC1)C 1458a_100000070787_200011216234 [0,0,0,0,0,1|3,0,0]=4 351 B10R1.13 CC(=O)C1CCC(CC1)O 1458a_100000743365_200000210301 [0,0,0,0,0,1|2,0,0]=3 352 B10R1.13 CC(=O)N1CCC(CC1)O 240690a_100025773856_100015343762 [0,0,0,0,0,1|3,0,0]=4 353 B10R1.13 CC(=O)N1CCC(CC1)O 527a_100025773856_100103153847 [0,0,0,0,0,1|3,0,0]=4 354 B10R1.13 CC(=O)[C@H]1CC[C@@H](CC1)C 1458a_100009815934_200000210301 [0,0,0,0,0,1|3,0,0]=4 355 B10R1.13 CN1CCC(CC1)C(=O)O 269956a_100000210459_200000210301 [0,0,0,0,0,1|3,0,0]=4 356 B10R1.13 C[C@H]1CC[C@@H](CC1)C(=O)[13CH3] 1458a_100009815934_200025704644 [0,0,0,0,0,1|3,0,0]=4 357 B10R1.13 [13CH3]C(=O)C1CCC(CC1)O 1458a_100000743365_200025704644 [0,0,0,0,0,1|2,0,0]=3 358 B10R1.13 [13CH3]N1CCC(CC1)C(=O)O 269956a_100000210459_200025704644 [0,0,0,0,0,1|3,0,0]=4 359 B10R1.54 CC(=O)N[C@H]1CC[C@H](C1)O 1626a_100015195300_100015343762 [0,0,0,0,0,1|2,0,0]=3 360 B10R1.54 CC(=O)N[C@H]1CC[C@H](C1)O 240690a_100015195300_100015343762 [0,0,0,0,0,1|2,0,0]=3 361 B10R1.54 CN1CCC(C1)CC(=O)O 269956a_100000719201_200000210301 [0,0,0,0,0,1|3,0,0]=4 362 B10R1.54 NC(=O)CN1CCC(C1)O 2230a_100011215560_100000747473 [0,0,0,0,0,1|3,0,0]=4 363 B10R1.54 NC(=O)CN1CCC(C1)O 269982a_100011215560_100000187820 [0,0,0,0,0,1|3,0,0]=4 364 B10R1.54 O=C([O-])CN1CCC(C1)O 269982a_100011215560_100020667443 [0,0,0,0,0,1|2,0,1]=4 365 B10R1.54 [13CH3]N1CCC(C1)CC(=O)O 269956a_100000719201_200025704644 [0,0,0,0,0,1|3,0,0]=4 366 B10R1.113 CC(=O)C1CCCC(C1)C 1458a_100011215569_200000210301 [0,0,0,0,0,1|3,0,0]=4 367 B10R1.113 CC(=O)C1CCCC(C1)O 1458a_100000707227_200000210301 [0,0,0,0,0,1|2,0,0]=3 368 B10R1.113 CC(=O)N1CCCC(C1)O 240690a_100000211013_100015343762 [0,0,0,0,0,1|3,0,0]=4 369 B10R1.113 CC(=O)N1CCCC(C1)O 527a_100000211013_100103153847 [0,0,0,0,0,1|3,0,0]=4 370 B10R1.113 CC(=O)N1CCOC(C1)O 11a_100000688207_100015343762 [0,0,0,0,0,1|3,0,0]=4 371 B10R1.113 CC(=O)N1CCOC(C1)O 240690a_100000688207_100015343762 [0,0,0,0,0,1|3,0,0]=4 372 B10R1.113 CC(=O)N1CCOC(C1)O 527a_100000688207_100103153847 [0,0,0,0,0,1|3,0,0]=4 373 B10R1.113 CC1CCCC(C1)C(=O)[13CH3] 1458a_100011215569_200025704644 [0,0,0,0,0,1|3,0,0]=4 374 B10R1.113 [13CH3]C(=O)C1CCCC(C1)O 1458a_100000707227_200025704644 [0,0,0,0,0,1|2,0,0]=3 375 B7R0.3 C#CC(C)NCCO 2230a_100000707721_100000211926 [1,0,1,0,0,0|1,0,1]=4 376 B7R0.3 C#CC(C)NCCO 34a_100000707721_100000211926 [1,0,1,0,0,0|1,0,1]=4 377 B7R0.3 C#CC(C)NCCO 34a_100016990907_200000035995 [1,0,1,0,0,0|1,0,1]=4 378 B7R0.3 C=CC(C)OCCO 34a_100000695699_100000211926 [1,0,1,0,0,0|2,0,0]=4 379 B7R0.3 C=CC(C)SCCO 62a_100011215867_100000211926 [1,0,1,0,0,0|2,0,0]=4 380 B7R0.3 CC(C#N)NCCO 2230a_100000737613_100000211926 [1,0,1,0,0,0|1,0,1]=4 381 B7R0.3 CC(C#N)NCCO 2230a_100016997473_100000184139 [1,0,1,0,0,0|1,0,1]=4 382 B7R0.3 CC(CN)OCC=O 34a_100000210904_200009817547 [1,0,1,0,0,0|2,0,0]=4 383 B7R0.3 CC(CO)NCCF 34a_100000724931_100012180447 [1,0,1,0,0,0|1,0,1]=4 384 B7R0.3 CC(CO)NCCO 2230a_100016997473_100012180447 [1,0,1,0,0,0|0,0,1]=3 385 B7R0.3 CC(CO)NCCO 34a_100016990907_100012180447 [1,0,1,0,0,0|0,0,1]=3 386 B7R0.3 CC(CO)SCCO 62a_100012180447_100000211926 [1,0,1,0,0,0|1,0,1]=4 387 B7R0.3 CCC(C)NCCO 2230a_100000209981_100000211926 [1,0,1,0,0,0|1,0,1]=4 388 B7R0.3 CCC(C)NCCO 2230a_100016997473_100000758301 [1,0,1,0,0,0|1,0,1]=4 389 B7R0.3 CCC(C)NCCO 34a_100016990907_100011215416 [1,0,1,0,0,0|1,0,1]=4 390 B7R0.3 CCCN[C@H](C)CO 2230a_100000737577_100000210303 [1,0,1,0,0,0|1,0,1]=4 391 B7R0.3 C[C@H](CO)NCCF 2230a_100000737577_100011217306 [1,0,1,0,0,0|1,0,1]=4 392 B7R0.3 C[C@H](CO)NCCO 2230a_100000737577_100000211926 [1,0,1,0,0,0|0,0,1]=3 393 B7R0.3 C[C@H](CO)SCCO 62a_100000211926_100016084084 [1,0,1,0,0,0|1,0,1]=4 394 B7R0.3 C[C@H](CO)SCCO 62a_100016084084_100000211926 [1,0,1,0,0,0|1,0,1]=4 395 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [1,0,1,0,0,0|0,0,2]=4 396 B7R0.4 C#CCNCC(C)O 2230a_100000210904_100000038162 [1,0,1,0,0,0|1,0,1]=4 397 B7R0.4 C#CCNCC(C)O 34a_100000210904_100000184674 [1,0,1,0,0,0|1,0,1]=4 398 B7R0.4 C#CCNCC(C)O 34a_100000212058_100011218427 [1,0,1,0,0,0|1,0,1]=4 399 B7R0.4 C#CCNC[C@@H](C)O 34a_100000212058_100009817552 [1,0,1,0,0,0|1,0,1]=4 400 B7R0.4 C=C(C)CNCCO 2230a_100016997473_100000748629 [1,0,1,0,0,0|2,0,0]=4 401 B7R0.4 C=C(C)CNCCO 34a_100016990907_100000748629 [1,0,1,0,0,0|2,0,0]=4 402 B7R0.4 C=C(F)CNCCO 2230a_100016997473_100009893438 [1,0,1,0,0,0|2,0,0]=4 403 B7R0.4 C=C(F)CNCCO 34a_100016990907_100009893438 [1,0,1,0,0,0|2,0,0]=4 404 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [1,0,1,0,0,0|0,0,2]=4 405 B7R0.4 C=CCNCC(C)C 2230a_100000210953_100000210623 [1,0,1,0,0,0|2,0,0]=4 406 B7R0.4 C=CCNCC(C)C 2230a_100020586998_100000210760 [1,0,1,0,0,0|2,0,0]=4 407 B7R0.4 C=CCNCC(C)C 270004a_100020586998_100000210432 [1,0,1,0,0,0|2,0,0]=4 408 B7R0.4 C=CCNCC(C)C 34a_100000210953_100015514636 [1,0,1,0,0,0|2,0,0]=4 409 B7R0.4 C=CCNCC(C)O 2230a_100000210904_100000210623 [1,0,1,0,0,0|1,0,0]=3 410 B7R0.4 C=CCNCC(C)O 2230a_100020586998_100011218427 [1,0,1,0,0,0|1,0,0]=3 411 B7R0.4 C=CCNCC(C)O 34a_100000210904_100015514636 [1,0,1,0,0,0|1,0,0]=3 412 B7R0.4 C=CCNC[C@@H](C)O 2230a_100020586998_100009817552 [1,0,1,0,0,0|1,0,0]=3 413 B7R0.4 C=CCOCC(C)O 34a_200000210373_100011218427 [1,0,1,0,0,0|2,0,0]=4 414 B7R0.4 C=CCOC[C@@H](C)O 34a_200000210373_100009817552 [1,0,1,0,0,0|2,0,0]=4 415 B7R0.4 C=CCSCC(C)O 62a_100000210623_100011218427 [1,0,1,0,0,0|2,0,0]=4 416 B7R0.4 C=CCSCC(C)O 62a_100011218427_100000210623 [1,0,1,0,0,0|2,0,0]=4 417 B7R0.4 C=CCSC[C@@H](C)O 62a_100000210623_100009817552 [1,0,1,0,0,0|2,0,0]=4 418 B7R0.4 C=CCSC[C@@H](C)O 62a_100009817552_100000210623 [1,0,1,0,0,0|2,0,0]=4 419 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [1,0,1,0,0,0|2,0,0]=4 420 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [1,0,1,0,0,0|2,0,0]=4 421 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [1,0,1,0,0,0|2,0,0]=4 422 B7R0.4 CC(=O)COCCO 1458a_100000708028_200000210301 [1,0,1,0,0,0|2,0,0]=4 423 B7R0.4 CC(=O)COCCO 34a_100000211253_100000211926 [1,0,1,0,0,0|2,0,0]=4 424 B7R0.4 CC(=O)NNCCO 22a_100000210001_100000070787 [1,0,1,0,0,0|2,0,0]=4 425 B7R0.4 CC(Br)COCC=O 34a_100012180447_200009817547 [1,0,1,0,0,0|2,0,0]=4 426 B7R0.4 CC(C)CNCC=O 2230a_100000210953_200015260668 [1,0,1,0,0,0|1,0,0]=3 427 B7R0.4 CC(C)CNCC=O 34a_100000210953_200009817547 [1,0,1,0,0,0|1,0,0]=3 428 B7R0.4 CC(C)CNCCO 2230a_100000210953_100000211926 [1,0,1,0,0,0|1,0,1]=4 429 B7R0.4 CC(C)CNCCO 2230a_100016997473_100000210760 [1,0,1,0,0,0|1,0,1]=4 430 B7R0.4 CC(C)CNCCO 270004a_100000210304_100000210432 [1,0,1,0,0,0|1,0,1]=4 431 B7R0.4 CC(C)CNCCO 34a_100000210953_100000211926 [1,0,1,0,0,0|1,0,1]=4 432 B7R0.4 CC(C)CNCCO 34a_100016990907_100000210624 [1,0,1,0,0,0|1,0,1]=4 433 B7R0.4 CC(C)COCC=O 34a_100000210257_200009817547 [1,0,1,0,0,0|2,0,0]=4 434 B7R0.4 CC(C)CSCC=O 62a_100000210624_200015260668 [1,0,1,0,0,0|2,0,0]=4 435 B7R0.4 CC(C)CSCC=O 62a_200015260668_100000210760 [1,0,1,0,0,0|2,0,0]=4 436 B7R0.4 CC(F)COCC=O 34a_100015925927_200009817547 [1,0,1,0,0,0|2,0,0]=4 437 B7R0.4 CC(O)CNCC#N 2230a_100000210904_100011215382 [1,0,1,0,0,0|1,0,1]=4 438 B7R0.4 CC(O)CNCC=O 2230a_100000210904_200015260668 [1,0,1,0,0,0|0,0,0]=2 439 B7R0.4 CC(O)CNCC=O 34a_100000210904_200009817547 [1,0,1,0,0,0|0,0,0]=2 440 B7R0.4 CC(O)CNCCF 2230a_100000210904_100011217306 [1,0,1,0,0,0|1,0,1]=4 441 B7R0.4 CC(O)CNCCF 34a_100000210904_100011217306 [1,0,1,0,0,0|1,0,1]=4 442 B7R0.4 CC(O)CNCCF 34a_100000724931_100011218427 [1,0,1,0,0,0|1,0,1]=4 443 B7R0.4 CC(O)CNCCO 2230a_100000210904_100000211926 [1,0,1,0,0,0|0,0,1]=3 444 B7R0.4 CC(O)CNCCO 2230a_100016997473_100011218427 [1,0,1,0,0,0|0,0,1]=3 445 B7R0.4 CC(O)CNCCO 34a_100000210904_100000211926 [1,0,1,0,0,0|0,0,1]=3 446 B7R0.4 CC(O)CNCCO 34a_100016990907_100011218427 [1,0,1,0,0,0|0,0,1]=3 447 B7R0.4 CC(O)CSCC=O 62a_100011218427_200015260668 [1,0,1,0,0,0|1,0,0]=3 448 B7R0.4 CC(O)CSCC=O 62a_200015260668_100011218427 [1,0,1,0,0,0|1,0,0]=3 449 B7R0.4 CC(O)CSCCO 62a_100000211926_100011218427 [1,0,1,0,0,0|1,0,1]=4 450 B7R0.4 CC(O)CSCCO 62a_100011218427_100000211926 [1,0,1,0,0,0|1,0,1]=4 451 B7R0.4 CC=NNCC(C)O 4a_200000730056_200000210099 [1,0,1,0,0,0|2,0,0]=4 452 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [1,0,1,0,0,0|2,0,0]=4 453 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [1,0,1,0,0,0|2,0,0]=4 454 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [1,0,1,0,0,0|2,0,0]=4 455 B7R0.4 CCCNCC(=O)N 2230a_100000711301_100000210303 [1,0,1,0,0,0|1,0,0]=3 456 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [1,0,1,0,0,0|0,0,0]=2 457 B7R0.4 CCCNCC(C)O 2230a_100000210904_100000210303 [1,0,1,0,0,0|1,0,1]=4 458 B7R0.4 CCCNCC(C)O 34a_100000210904_100000210303 [1,0,1,0,0,0|1,0,1]=4 459 B7R0.4 CCCNNC(=O)C 22a_100000740057_100000070787 [1,0,1,0,0,0|2,0,0]=4 460 B7R0.4 CCCOCC(=O)C 1458a_100000745993_200000210301 [1,0,1,0,0,0|2,0,0]=4 461 B7R0.4 CCCOCC(=O)C 34a_100000211253_100000210303 [1,0,1,0,0,0|2,0,0]=4 462 B7R0.4 CCCOCC(=O)N 34a_100000210258_100000187820 [1,0,1,0,0,0|2,0,0]=4 463 B7R0.4 CCCOCC(=O)[13CH3] 1458a_100000745993_200025704644 [1,0,1,0,0,0|2,0,0]=4 464 B7R0.4 CCCOCC(=O)[O-] 34a_100000210258_100020667443 [1,0,1,0,0,0|1,0,1]=4 465 B7R0.4 CCCSCC(=O)C 1458a_100000217233_200000210301 [1,0,1,0,0,0|2,0,0]=4 466 B7R0.4 CCCSCC(=O)N 62a_100000210303_100000747473 [1,0,1,0,0,0|2,0,0]=4 467 B7R0.4 CCCSCC(=O)N 62a_100000747473_100000210303 [1,0,1,0,0,0|2,0,0]=4 468 B7R0.4 CCCSCC(=O)[13CH3] 1458a_100000217233_200025704644 [1,0,1,0,0,0|2,0,0]=4 469 B7R0.4 CCCSCC(=O)[O-] 62a_100000210303_100020667443 [1,0,1,0,0,0|1,0,1]=4 470 B7R0.4 CCCSCC(=O)[O-] 62a_100020667443_100000210303 [1,0,1,0,0,0|1,0,1]=4 471 B7R0.4 CCNOCC(=O)O 269956a_100000106656_100000210202 [1,0,1,0,0,0|2,0,0]=4 472 B7R0.4 COCNCC(=O)N 2230a_100000711301_100000766300 [1,0,1,0,0,0|2,0,0]=4 473 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [1,0,1,0,0,0|1,0,0]=3 474 B7R0.4 COCNCC(C)O 2230a_100000210904_100000766300 [1,0,1,0,0,0|2,0,0]=4 475 B7R0.4 CSCNCC(=O)N 2230a_100000711301_100011218213 [1,0,1,0,0,0|2,0,0]=4 476 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [1,0,1,0,0,0|1,0,0]=3 477 B7R0.4 CSCNCC(C)O 2230a_100000210904_100011218213 [1,0,1,0,0,0|2,0,0]=4 478 B7R0.4 CSCNCC(C)O 34a_100000210904_100011218213 [1,0,1,0,0,0|2,0,0]=4 479 B7R0.4 C[C@@H](Cl)COCC=O 34a_100016084084_200009817547 [1,0,1,0,0,0|2,0,0]=4 480 B7R0.4 C[C@@H](N)COCC=O 34a_100000737577_200009817547 [1,0,1,0,0,0|2,0,0]=4 481 B7R0.4 C[C@@H](O)CNCCF 34a_100000724931_100009817552 [1,0,1,0,0,0|1,0,1]=4 482 B7R0.4 C[C@@H](O)CNCCO 2230a_100016997473_100009817552 [1,0,1,0,0,0|0,0,1]=3 483 B7R0.4 C[C@@H](O)CNCCO 34a_100016990907_100009817552 [1,0,1,0,0,0|0,0,1]=3 484 B7R0.4 C[C@@H](O)CSCC=O 62a_100009817552_200015260668 [1,0,1,0,0,0|1,0,0]=3 485 B7R0.4 C[C@@H](O)CSCC=O 62a_200015260668_100009817552 [1,0,1,0,0,0|1,0,0]=3 486 B7R0.4 C[C@@H](O)CSCCO 62a_100000211926_100009817552 [1,0,1,0,0,0|1,0,1]=4 487 B7R0.4 C[C@@H](O)CSCCO 62a_100009817552_100000211926 [1,0,1,0,0,0|1,0,1]=4 488 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [1,0,1,0,0,0|1,0,1]=4 489 B7R0.4 NC(=O)CNCCF 2230a_100000711301_100011217306 [1,0,1,0,0,0|2,0,0]=4 490 B7R0.4 NC(=O)CNCCF 34a_100000724931_100000187820 [1,0,1,0,0,0|2,0,0]=4 491 B7R0.4 NC(=O)CNCCO 2230a_100000711301_100000211926 [1,0,1,0,0,0|1,0,0]=3 492 B7R0.4 NC(=O)CNCCO 2230a_100016997473_100000747473 [1,0,1,0,0,0|1,0,0]=3 493 B7R0.4 NC(=O)CNCCO 34a_100016990907_100000187820 [1,0,1,0,0,0|1,0,0]=3 494 B7R0.4 NC(=O)CSCCO 62a_100000211926_100000747473 [1,0,1,0,0,0|2,0,0]=4 495 B7R0.4 NC(=O)CSCCO 62a_100000747473_100000211926 [1,0,1,0,0,0|2,0,0]=4 496 B7R0.4 NCCOCC(=O)N 34a_100000210304_100000187820 [1,0,1,0,0,0|2,0,0]=4 497 B7R0.4 NCCOCC(=O)[O-] 34a_100000210304_100020667443 [1,0,1,0,0,0|1,0,1]=4 498 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [1,0,1,0,0,0|1,0,0]=3 499 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [1,0,1,0,0,0|0,0,0]=2 500 B7R0.4 O=C([O-])CNCCF 34a_100000724931_100020667443 [1,0,1,0,0,0|1,0,1]=4 501 B7R0.4 O=C([O-])CNCCO 34a_100016990907_100020667443 [1,0,1,0,0,0|0,0,1]=3 502 B7R0.4 O=C([O-])CSCCO 62a_100000211926_100020667443 [1,0,1,0,0,0|1,0,1]=4 503 B7R0.4 O=C([O-])CSCCO 62a_100020667443_100000211926 [1,0,1,0,0,0|1,0,1]=4 504 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [1,0,1,0,0,0|0,0,2]=4 505 B7R0.4 O=CCNCC(F)F 34a_100000765723_200009817547 [1,0,1,0,0,0|2,0,0]=4 506 B7R0.4 O=[N+]([O-])CNCCO 34a_100016990907_100000761209 [1,0,1,0,0,0|1,0,1]=4 507 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [1,0,1,0,0,0|2,0,0]=4 508 B7R0.4 [13CH3]C(=O)COCCO 1458a_100000708028_200025704644 [1,0,1,0,0,0|2,0,0]=4 509 B7R0.5 C=C(C)C(C)NCC 269862a_100015525214_100011216138 [1,0,1,0,0,0|2,0,0]=4 510 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [1,0,1,0,0,0|1,0,0]=3 511 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [1,0,1,0,0,0|2,0,0]=4 512 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [1,0,1,0,0,0|2,0,0]=4 513 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [1,0,1,0,0,0|2,0,0]=4 514 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [1,0,1,0,0,0|2,0,0]=4 515 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [1,0,1,0,0,0|2,0,0]=4 516 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [1,0,1,0,0,0|2,0,0]=4 517 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [1,0,1,0,0,0|2,0,0]=4 518 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [1,0,1,0,0,0|2,0,0]=4 519 B7R0.5 CCNC(C)C(=O)C 2230a_100015525214_100009814033 [1,0,1,0,0,0|1,0,0]=3 520 B7R0.5 CCNC(C)C(=O)N 2230a_100015525214_100000702099 [1,0,1,0,0,0|1,0,0]=3 521 B7R0.5 CCNC(F)C(=O)N 2230a_100015525214_100009813875 [1,0,1,0,0,0|2,0,0]=4 522 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [1,0,1,0,0,0|0,0,0]=2 523 B7R0.5 CCN[C@H](C)C(=O)N 2230a_100000119354_100000210202 [1,0,1,0,0,0|1,0,0]=3 524 B7R0.5 CCN[C@H](C)C(=O)N 34a_100000119354_100000210202 [1,0,1,0,0,0|1,0,0]=3 525 B7R0.5 CCOC(C)C(=O)C 1458a_100000739345_200000210301 [1,0,1,0,0,0|2,0,0]=4 526 B7R0.5 CCOC(C)C(=O)C 34a_100000212229_100000210202 [1,0,1,0,0,0|2,0,0]=4 527 B7R0.5 CCOC(C)C(=O)N 34a_100121572206_100000702099 [1,0,1,0,0,0|2,0,0]=4 528 B7R0.5 CCOC(C)C(=O)[13CH3] 1458a_100000739345_200025704644 [1,0,1,0,0,0|2,0,0]=4 529 B7R0.5 CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210202 [1,0,1,0,0,0|1,0,1]=4 530 B7R0.5 CCO[C@H](C)C(=O)N 34a_100000731257_100000210202 [1,0,1,0,0,0|2,0,0]=4 531 B7R0.5 CCO[C@H](C)C(=O)N 7a_100000731257_100000210202 [1,0,1,0,0,0|2,0,0]=4 532 B7R0.5 CCSC(C)C(=O)C 1458a_100000230601_200000210301 [1,0,1,0,0,0|2,0,0]=4 533 B7R0.5 CCSC(C)C(=O)C 62a_100000210202_100009814033 [1,0,1,0,0,0|2,0,0]=4 534 B7R0.5 CCSC(C)C(=O)C 62a_100009814033_100000210202 [1,0,1,0,0,0|2,0,0]=4 535 B7R0.5 CCSC(C)C(=O)N 62a_100000210202_100000702099 [1,0,1,0,0,0|2,0,0]=4 536 B7R0.5 CCSC(C)C(=O)N 62a_100000702099_100000210202 [1,0,1,0,0,0|2,0,0]=4 537 B7R0.5 CCSC(C)C(=O)[13CH3] 1458a_100000230601_200025704644 [1,0,1,0,0,0|2,0,0]=4 538 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [1,0,1,0,0,0|2,0,0]=4 539 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [1,0,1,0,0,0|2,0,0]=4 540 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [1,0,1,0,0,0|2,0,0]=4 541 B7R0.5 C[C@@H](NCF)C(=O)N 34a_100000119354_100015361967 [1,0,1,0,0,0|2,0,0]=4 542 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [1,0,1,0,0,0|1,0,0]=3 543 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [1,0,1,0,0,0|2,0,0]=4 544 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [1,0,1,0,0,0|2,0,0]=4 545 B7R0.6 CC(=O)CCC(C)C 1458a_100000070787_100000210312 [1,0,1,0,0,0|2,0,0]=4 546 B7R0.6 CC(=O)CCC(C)C 1458a_100000181311_200000210301 [1,0,1,0,0,0|2,0,0]=4 547 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [1,0,1,0,0,0|1,0,0]=3 548 B7R0.6 CC(=O)NCC(C)O 11a_100000210904_100015343762 [1,0,1,0,0,0|2,0,0]=4 549 B7R0.6 CC(=O)NCC(C)O 240690a_100000210904_100015343762 [1,0,1,0,0,0|2,0,0]=4 550 B7R0.6 CC(=O)NCC(C)O 527a_100000210904_100103153847 [1,0,1,0,0,0|2,0,0]=4 551 B7R0.6 CC(C)CCC(=O)[13CH3] 1458a_100000181311_200025704644 [1,0,1,0,0,0|2,0,0]=4 552 B7R0.6 CC(C)NCC(=O)O 269956a_100016091260_100000210206 [1,0,1,0,0,0|2,0,0]=4 553 B7R0.12 CCC[C@@H](CO)NC 2230a_100000732646_200000210301 [1,0,1,0,0,0|1,0,1]=4 554 B7R0.12 CCC[C@@H](CO)NC 34a_100000732646_200000210301 [1,0,1,0,0,0|1,0,1]=4 555 B7R0.12 CCC[C@@H](CO)N[13CH3] 2230a_100000732646_200025704644 [1,0,1,0,0,0|1,0,1]=4 556 B7R0.12 CCC[C@@H](CO)N[13CH3] 34a_100000732646_200025704644 [1,0,1,0,0,0|1,0,1]=4 557 B7R0.15 C=C[C@H](NC)C(=O)O 269956a_100016992060_200000210301 [1,0,1,0,0,0|0,0,2]=4 558 B7R0.15 C=C[C@H](N[13CH3])C(=O)O 269956a_100016992060_200025704644 [1,0,1,0,0,0|0,0,2]=4 559 B7R0.15 CCC(CC)C(=O)C 1458a_100000070787_100000210505 [1,0,1,0,0,0|2,0,0]=4 560 B7R0.15 CCC(CC)C(=O)C 1458a_100000211163_200000210301 [1,0,1,0,0,0|2,0,0]=4 561 B7R0.15 CCC(CC)C(=O)[13CH3] 1458a_100000211163_200025704644 [1,0,1,0,0,0|2,0,0]=4 562 B7R0.15 CCC(NC)C(=O)N 2230a_100000733705_200000210301 [1,0,1,0,0,0|1,0,0]=3 563 B7R0.15 CCC(NC)C(=O)N 2230a_106832991635_100000750255 [1,0,1,0,0,0|1,0,0]=3 564 B7R0.15 CCC(NC)C(=O)N 34a_100000733705_200000210301 [1,0,1,0,0,0|1,0,0]=3 565 B7R0.15 CCC(NC)C(=O)N 34a_100102657272_100000750255 [1,0,1,0,0,0|1,0,0]=3 566 B7R0.15 CCC(NC)C(=O)N 7a_106832991635_100000750255 [1,0,1,0,0,0|1,0,0]=3 567 B7R0.15 CCC(N[13CH3])C(=O)N 2230a_100000733705_200025704644 [1,0,1,0,0,0|1,0,0]=3 568 B7R0.15 CCC(N[13CH3])C(=O)N 34a_100000733705_200025704644 [1,0,1,0,0,0|1,0,0]=3 569 B7R0.15 CCC(OC)C(=O)C 1458a_100000747056_200000210301 [1,0,1,0,0,0|2,0,0]=4 570 B7R0.15 CCC(OC)C(=O)N 34a_100138415774_100000750255 [1,0,1,0,0,0|2,0,0]=4 571 B7R0.15 CCC(OC)C(=O)[13CH3] 1458a_100000747056_200025704644 [1,0,1,0,0,0|2,0,0]=4 572 B7R0.15 CCC(SC)C(=O)N 62a_100000750255_200000210301 [1,0,1,0,0,0|2,0,0]=4 573 B7R0.15 CCC(SC)C(=O)N 62a_200000210301_100000750255 [1,0,1,0,0,0|2,0,0]=4 574 B7R0.15 CCC(S[13CH3])C(=O)N 62a_100000750255_200025704644 [1,0,1,0,0,0|2,0,0]=4 575 B7R0.15 CCC(S[13CH3])C(=O)N 62a_200025704644_100000750255 [1,0,1,0,0,0|2,0,0]=4 576 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [1,0,1,0,0,0|0,0,0]=2 577 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [1,0,1,0,0,0|0,0,0]=2 578 B7R0.15 CC[C@H](NC)[C@@H](C)O 2230a_100161114882_200000210301 [1,0,1,0,0,0|1,0,1]=4 579 B7R0.15 CC[C@H](NC)[C@@H](C)O 34a_100161114882_200000210301 [1,0,1,0,0,0|1,0,1]=4 580 B7R0.15 CC[C@H](N[13CH3])[C@@H](C)O 2230a_100161114882_200025704644 [1,0,1,0,0,0|1,0,1]=4 581 B7R0.15 CC[C@H](N[13CH3])[C@@H](C)O 34a_100161114882_200025704644 [1,0,1,0,0,0|1,0,1]=4 582 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [1,0,1,0,0,0|0,0,0]=2 583 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [1,0,1,0,0,0|1,0,0]=3 584 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [1,0,1,0,0,0|1,0,0]=3 585 B7R0.15 CN[C@H](CO)[C@@H](C)O 2230a_100015196842_200000210301 [1,0,1,0,0,0|1,0,1]=4 586 B7R0.15 CN[C@H](CO)[C@@H](C)O 34a_100015196842_200000210301 [1,0,1,0,0,0|1,0,1]=4 587 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 2230a_100015196842_200025704644 [1,0,1,0,0,0|1,0,1]=4 588 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 34a_100015196842_200025704644 [1,0,1,0,0,0|1,0,1]=4 589 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [1,0,1,0,0,0|0,0,0]=2 590 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [1,0,1,0,0,0|1,0,0]=3 591 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [1,0,1,0,0,0|1,0,0]=3 592 B9R0.3 CC(NCCO)C(C)(C)O 269862a_100000210304_100000747739 [0,1,1,0,0,0|1,0,1]=4 593 B9R0.3 C[C@H](NCCO)C(C)(C)O 2230a_100025708725_100000211926 [0,1,1,0,0,0|1,0,1]=4 594 B9R0.6 C#CCN(C)C(C)C(=O)O 269956a_100000749554_100000184674 [0,1,1,0,0,0|1,0,1]=4 595 B9R0.6 C=CCN(C)C(C)C(=O)O 269956a_100000749554_100000210623 [0,1,1,0,0,0|1,0,1]=4 596 B9R0.6 CC(=O)C(C)C(=O)CCO 1458a_100011216618_100000179758 [0,1,1,0,0,0|2,0,0]=4 597 B9R0.6 CC(=O)C(C)N(C)CCO 2230a_100000210263_100009814033 [0,1,1,0,0,0|1,0,0]=3 598 B9R0.6 CC(=O)C(C)N(C)CCO 269982a_100000210263_100009814033 [0,1,1,0,0,0|1,0,0]=3 599 B9R0.6 CC(C(=O)N)C(=O)CCO 1458a_100011216618_100000702099 [0,1,1,0,0,0|2,0,0]=4 600 B9R0.6 CC(C(=O)N)N(C)CCO 2230a_100000210263_100000702099 [0,1,1,0,0,0|1,0,0]=3 601 B9R0.6 CC(C(=O)N)N(C)CCO 269982a_100000210263_100000184083 [0,1,1,0,0,0|1,0,0]=3 602 B9R0.6 CC(C(=O)O)N(C)CC#N 269956a_100000749554_100011215382 [0,1,1,0,0,0|1,0,1]=4 603 B9R0.6 CC(C(=O)O)N(C)CC=O 269956a_100000749554_200015260668 [0,1,1,0,0,0|0,0,2]=4 604 B9R0.6 CC(C(=O)O)N(C)CCF 269956a_100000749554_100011217306 [0,1,1,0,0,0|1,0,0]=3 605 B9R0.6 CC(C(=O)O)N(C)CCO 269956a_100000749554_100000211926 [0,1,1,0,0,0|0,0,0]=2 606 B9R0.6 CC(C(=O)O)N(C)CCO 269956a_100011300695_200000210301 [0,1,1,0,0,0|0,0,0]=2 607 B9R0.6 CC(C(=O)O)N([13CH3])CCO 269956a_100011300695_200025704644 [0,1,1,0,0,0|0,0,0]=2 608 B9R0.6 CCCN(C)C(C)C(=O)C 2230a_100000747261_100009814033 [0,1,1,0,0,0|2,0,0]=4 609 B9R0.6 CCCN(C)C(C)C(=O)C 269982a_100000747261_100009814033 [0,1,1,0,0,0|2,0,0]=4 610 B9R0.6 CCCN(C)C(C)C(=O)N 2230a_100000747261_100000702099 [0,1,1,0,0,0|2,0,0]=4 611 B9R0.6 CCCN(C)C(C)C(=O)N 269982a_100000747261_100000184083 [0,1,1,0,0,0|2,0,0]=4 612 B9R0.6 CCCN(C)C(C)C(=O)O 269956a_100000749554_100000210207 [0,1,1,0,0,0|1,0,0]=3 613 B9R0.6 CN(CCO)C(F)C(=O)N 2230a_100000210263_100009813875 [0,1,1,0,0,0|2,0,0]=4 614 B9R0.6 CN(CCO)C(F)C(=O)N 269982a_100000210263_100009813875 [0,1,1,0,0,0|2,0,0]=4 615 B9R0.6 COCN(C)C(C)C(=O)O 269956a_100000749554_100000766300 [0,1,1,0,0,0|2,0,0]=4 616 B9R0.6 CSCN(C)C(C)C(=O)O 269956a_100000749554_100011218213 [0,1,1,0,0,0|2,0,0]=4 617 B9R0.7 C=C(C)C(C)NCC(C)O 269862a_100000210904_100011216138 [0,1,1,0,0,0|2,0,0]=4 618 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,1,1,0,0,0|1,0,1]=4 619 B9R0.7 C=C(F)CN[C@@H](C)C(=O)O 269956a_100000743915_100000042424 [0,1,1,0,0,0|1,0,1]=4 620 B9R0.7 CC(=O)C(C)NCC(=O)O 269956a_100016091260_100009814033 [0,1,1,0,0,0|1,0,1]=4 621 B9R0.7 CC(=O)C(C)NCC(C)C 2230a_100000210953_100009814033 [0,1,1,0,0,0|2,0,0]=4 622 B9R0.7 CC(=O)C(C)NCC(C)O 2230a_100000210904_100009814033 [0,1,1,0,0,0|1,0,0]=3 623 B9R0.7 CC(=O)C(C)OCC(C)O 34a_100000212229_100011218427 [0,1,1,0,0,0|2,0,0]=4 624 B9R0.7 CC(=O)C(C)OC[C@@H](C)O 34a_100000212229_100009817552 [0,1,1,0,0,0|2,0,0]=4 625 B9R0.7 CC(=O)C(C)SCC(C)O 62a_100009814033_100011218427 [0,1,1,0,0,0|2,0,0]=4 626 B9R0.7 CC(=O)C(C)SCC(C)O 62a_100011218427_100009814033 [0,1,1,0,0,0|2,0,0]=4 627 B9R0.7 CC(=O)C(C)SC[C@@H](C)O 62a_100009814033_100009817552 [0,1,1,0,0,0|2,0,0]=4 628 B9R0.7 CC(=O)C(C)SC[C@@H](C)O 62a_100009817552_100009814033 [0,1,1,0,0,0|2,0,0]=4 629 B9R0.7 CC(C)CNC(C)C(=O)N 2230a_100000210953_100000702099 [0,1,1,0,0,0|2,0,0]=4 630 B9R0.7 CC(C)CNC(C)C(=O)N 34a_100000210953_100000702099 [0,1,1,0,0,0|2,0,0]=4 631 B9R0.7 CC(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000210760 [0,1,1,0,0,0|1,0,0]=3 632 B9R0.7 CC(C)CN[C@H](C)C(=O)N 2230a_100000119354_100000210760 [0,1,1,0,0,0|2,0,0]=4 633 B9R0.7 CC(C)CN[C@H](C)C(=O)N 270004a_100000119354_100000210432 [0,1,1,0,0,0|2,0,0]=4 634 B9R0.7 CC(C)CN[C@H](C)C(=O)N 34a_100000119354_100000210624 [0,1,1,0,0,0|2,0,0]=4 635 B9R0.7 CC(NCC(F)F)C(=O)N 34a_100000765723_100000702099 [0,1,1,0,0,0|2,0,0]=4 636 B9R0.7 CC(O)CNC(C)C(=O)N 2230a_100000210904_100000702099 [0,1,1,0,0,0|1,0,0]=3 637 B9R0.7 CC(O)CNC(C)C(=O)N 34a_100000210904_100000702099 [0,1,1,0,0,0|1,0,0]=3 638 B9R0.7 CC(O)CNC(F)C(=O)N 2230a_100000210904_100009813875 [0,1,1,0,0,0|2,0,0]=4 639 B9R0.7 CC(O)CNC(F)C(=O)N 34a_100000210904_100009813875 [0,1,1,0,0,0|2,0,0]=4 640 B9R0.7 CC(O)CNC(F)C(=O)[O-] 34a_100000210904_100020610796 [0,1,1,0,0,0|1,0,1]=4 641 B9R0.7 CC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011218427 [0,1,1,0,0,0|0,0,0]=2 642 B9R0.7 CC(O)CN[C@H](C)C(=O)N 2230a_100000119354_100011218427 [0,1,1,0,0,0|1,0,0]=3 643 B9R0.7 CC(O)CN[C@H](C)C(=O)N 34a_100000119354_100011218427 [0,1,1,0,0,0|1,0,0]=3 644 B9R0.7 CC(O)CO[C@@H](C)C(=O)[O-] 7a_217856618621_100011218427 [0,1,1,0,0,0|1,0,1]=4 645 B9R0.7 CC(O)CO[C@H](C)C(=O)N 34a_100000731257_100011218427 [0,1,1,0,0,0|2,0,0]=4 646 B9R0.7 CC(O)CO[C@H](C)C(=O)N 7a_100000731257_100011218427 [0,1,1,0,0,0|2,0,0]=4 647 B9R0.7 CC(O)CSC(C)C(=O)N 62a_100000702099_100011218427 [0,1,1,0,0,0|2,0,0]=4 648 B9R0.7 CC(O)CSC(C)C(=O)N 62a_100011218427_100000702099 [0,1,1,0,0,0|2,0,0]=4 649 B9R0.7 CC(SC[C@@H](C)O)C(=O)N 62a_100000702099_100009817552 [0,1,1,0,0,0|2,0,0]=4 650 B9R0.7 CC(SC[C@@H](C)O)C(=O)N 62a_100009817552_100000702099 [0,1,1,0,0,0|2,0,0]=4 651 B9R0.7 C[C@@H](NCC(F)F)C(=O)N 2230a_100000119354_100011934356 [0,1,1,0,0,0|2,0,0]=4 652 B9R0.7 C[C@@H](NCC(F)F)C(=O)N 34a_100000119354_100011934356 [0,1,1,0,0,0|2,0,0]=4 653 B9R0.7 C[C@@H](O)CN[C@H](C)C(=O)N 2230a_100000119354_100009817552 [0,1,1,0,0,0|1,0,0]=3 654 B9R0.7 C[C@@H](O)CN[C@H](C)C(=O)N 34a_100000119354_100009817552 [0,1,1,0,0,0|1,0,0]=3 655 B9R0.7 C[C@@H](O)CO[C@H](C)C(=O)N 34a_100000731257_100009817552 [0,1,1,0,0,0|2,0,0]=4 656 B9R0.7 C[C@@H](O)CO[C@H](C)C(=O)N 7a_100000731257_100009817552 [0,1,1,0,0,0|2,0,0]=4 657 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,1,1,0,0,0|0,0,2]=4 658 B9R0.7 C[C@H](NCC(=O)[O-])C(=O)O 269956a_100000743915_100020667443 [0,1,1,0,0,0|0,0,2]=4 659 B9R0.7 C[C@H](NCC(F)F)C(=O)O 269956a_100000743915_100011934356 [0,1,1,0,0,0|1,0,0]=3 660 B9R0.7 C[C@H](NC[C@@H](C)O)C(=O)O 269956a_100000743915_100009817552 [0,1,1,0,0,0|0,0,0]=2 661 B9R0.7 C[C@H](NC[N+](=O)[O-])C(=O)O 269956a_100000743915_100000761209 [0,1,1,0,0,0|1,0,1]=4 662 B9R0.7 C[C@H](OC[C@@H](C)O)C(=O)[O-] 7a_217856618621_100009817552 [0,1,1,0,0,0|1,0,1]=4 663 B9R0.8 C#CCNC(C)C(=O)OC 34a_100000212058_100000211248 [0,1,1,0,0,0|1,0,1]=4 664 B9R0.8 C/C=C(\C)/C(C)NCCO 269862a_100000210304_100020675665 [0,1,1,0,0,0|2,0,0]=4 665 B9R0.8 C=CCNC(C)C(=O)OC 2230a_100020586998_100000211248 [0,1,1,0,0,0|1,0,1]=4 666 B9R0.8 CC(OCCO)C(=O)NN 34a_100000725659_100000211926 [0,1,1,0,0,0|2,0,0]=4 667 B9R0.8 CCC(=O)C(C)NCCO 2230a_100016997473_100000742827 [0,1,1,0,0,0|1,0,0]=3 668 B9R0.8 CCC(=O)C(C)SCCO 62a_100000211926_100000742827 [0,1,1,0,0,0|2,0,0]=4 669 B9R0.8 CCC(=O)C(C)SCCO 62a_100000742827_100000211926 [0,1,1,0,0,0|2,0,0]=4 670 B9R0.8 CCCCC(C)C(=O)CO 1458a_100000210174_200011215066 [0,1,1,0,0,0|2,0,0]=4 671 B9R0.8 CCCN[C@H](C)C(=O)NC 2230a_100000684985_100000210303 [0,1,1,0,0,0|2,0,0]=4 672 B9R0.8 CCCN[C@H](C)C(=O)NC 34a_100000684985_100000210303 [0,1,1,0,0,0|2,0,0]=4 673 B9R0.8 CCCOC(C)C(=O)OC 34a_100000210258_100000211248 [0,1,1,0,0,0|2,0,0]=4 674 B9R0.8 CCCOC(C)C(=O)OC 34a_100011215400_100000210303 [0,1,1,0,0,0|2,0,0]=4 675 B9R0.8 CCCSC(C)C(=O)OC 62a_100000210303_100000211248 [0,1,1,0,0,0|2,0,0]=4 676 B9R0.8 CCCSC(C)C(=O)OC 62a_100000211248_100000210303 [0,1,1,0,0,0|2,0,0]=4 677 B9R0.8 CN(CCCO)C(=O)CO 240690a_100000213112_100000210174 [0,1,1,0,0,0|2,0,0]=4 678 B9R0.8 CN(CCCO)C(=O)CO 527a_100000213112_100000210174 [0,1,1,0,0,0|2,0,0]=4 679 B9R0.8 CNC(=O)C(C)NCCF 34a_100000724931_100000731044 [0,1,1,0,0,0|2,0,0]=4 680 B9R0.8 CNC(=O)C(C)NCCO 2230a_100016997473_100000731044 [0,1,1,0,0,0|1,0,0]=3 681 B9R0.8 CNC(=O)C(C)NCCO 34a_100016990907_100000731044 [0,1,1,0,0,0|1,0,0]=3 682 B9R0.8 CNC(=O)C(C)SCCO 62a_100000209862_100000211926 [0,1,1,0,0,0|2,0,0]=4 683 B9R0.8 CNC(=O)C(C)SCCO 62a_100000211926_100000731044 [0,1,1,0,0,0|2,0,0]=4 684 B9R0.8 CNC(=O)C(F)NCCO 2230a_100016997473_100009813575 [0,1,1,0,0,0|2,0,0]=4 685 B9R0.8 CNC(=O)C(F)NCCO 34a_100016990907_100009813575 [0,1,1,0,0,0|2,0,0]=4 686 B9R0.8 CNC(=O)[C@@H](C)NCCF 2230a_100000684985_100011217306 [0,1,1,0,0,0|2,0,0]=4 687 B9R0.8 CNC(=O)[C@@H](C)NCCF 34a_100000684985_100011217306 [0,1,1,0,0,0|2,0,0]=4 688 B9R0.8 CNC(=O)[C@@H](C)NCCO 2230a_100000684985_100000211926 [0,1,1,0,0,0|1,0,0]=3 689 B9R0.8 CNC(=O)[C@@H](C)NCCO 34a_100000684985_100000211926 [0,1,1,0,0,0|1,0,0]=3 690 B9R0.8 COC(=O)C(=O)NCCO 240690a_100000210304_100000024059 [0,1,1,0,0,0|1,0,1]=4 691 B9R0.8 COC(=O)C(=O)NCCO 527a_100000210304_100000024059 [0,1,1,0,0,0|1,0,1]=4 692 B9R0.8 COC(=O)C(C)NCCF 34a_100000724931_100000211248 [0,1,1,0,0,0|1,0,0]=3 693 B9R0.8 COC(=O)C(C)NCCO 2230a_100016997473_100000211248 [0,1,1,0,0,0|0,0,0]=2 694 B9R0.8 COC(=O)C(C)NCCO 34a_100016990907_100000211248 [0,1,1,0,0,0|0,0,0]=2 695 B9R0.8 COC(=O)C(C)OCCBr 34a_100000211926_100000211248 [0,1,1,0,0,0|2,0,0]=4 696 B9R0.8 COC(=O)C(C)OCCF 34a_100011215400_100011217306 [0,1,1,0,0,0|2,0,0]=4 697 B9R0.8 COC(=O)C(C)OCCN 34a_100000210304_100000211248 [0,1,1,0,0,0|2,0,0]=4 698 B9R0.8 COC(=O)C(C)OCCO 34a_100011215400_100000211926 [0,1,1,0,0,0|1,0,0]=3 699 B9R0.8 COC(=O)C(C)SCCF 62a_100000211248_100011217306 [0,1,1,0,0,0|2,0,0]=4 700 B9R0.8 COC(=O)C(C)SCCF 62a_100011217306_100000211248 [0,1,1,0,0,0|2,0,0]=4 701 B9R0.8 COC(=O)C(C)SCCO 62a_100000211248_100000211926 [0,1,1,0,0,0|1,0,0]=3 702 B9R0.8 COC(=O)C(C)SCCO 62a_100000211926_100000211248 [0,1,1,0,0,0|1,0,0]=3 703 B9R0.13 C#CCNC(CO)C(=O)O 269956a_100000187304_100000184674 [0,1,1,0,0,0|1,0,1]=4 704 B9R0.13 C#CCN[C@H](CC)C(=O)O 269956a_100000747097_100000184674 [0,1,1,0,0,0|1,0,1]=4 705 B9R0.13 C=CCNC(CO)C(=O)O 269956a_100000187304_100000210623 [0,1,1,0,0,0|1,0,1]=4 706 B9R0.13 C=CCN[C@H](CC)C(=O)O 269956a_100000747097_100000210623 [0,1,1,0,0,0|1,0,1]=4 707 B9R0.13 C=C[C@H](NCCC)C(=O)O 269956a_100016992060_100000210207 [0,1,1,0,0,0|1,0,1]=4 708 B9R0.13 C=C[C@H](NCCF)C(=O)O 269956a_100016992060_100011217306 [0,1,1,0,0,0|1,0,1]=4 709 B9R0.13 C=C[C@H](NCCO)C(=O)O 269956a_100016992060_100000211926 [0,1,1,0,0,0|0,0,1]=3 710 B9R0.13 CCC(NCCF)C(=O)N 2230a_100000733705_100011217306 [0,1,1,0,0,0|2,0,0]=4 711 B9R0.13 CCC(NCCF)C(=O)N 34a_100000724931_100000750255 [0,1,1,0,0,0|2,0,0]=4 712 B9R0.13 CCC(NCCF)C(=O)N 34a_100000733705_100011217306 [0,1,1,0,0,0|2,0,0]=4 713 B9R0.13 CCC(NCCO)C(=O)N 2230a_100000733705_100000211926 [0,1,1,0,0,0|1,0,0]=3 714 B9R0.13 CCC(NCCO)C(=O)N 2230a_100016997473_100000750255 [0,1,1,0,0,0|1,0,0]=3 715 B9R0.13 CCC(NCCO)C(=O)N 34a_100000733705_100000211926 [0,1,1,0,0,0|1,0,0]=3 716 B9R0.13 CCC(NCCO)C(=O)N 34a_100016990907_100000750255 [0,1,1,0,0,0|1,0,0]=3 717 B9R0.13 CCC(SCCO)C(=O)N 62a_100000211926_100000750255 [0,1,1,0,0,0|2,0,0]=4 718 B9R0.13 CCC(SCCO)C(=O)N 62a_100000750255_100000211926 [0,1,1,0,0,0|2,0,0]=4 719 B9R0.13 CCCNC(CC)C(=O)N 2230a_100000733705_100000210303 [0,1,1,0,0,0|2,0,0]=4 720 B9R0.13 CCCNC(CC)C(=O)N 34a_100000733705_100000210303 [0,1,1,0,0,0|2,0,0]=4 721 B9R0.13 CCCNC(CO)C(=O)O 269956a_100000187304_100000210207 [0,1,1,0,0,0|1,0,0]=3 722 B9R0.13 CCCN[C@@H](CO)C(=O)N 2230a_100000729942_100000210303 [0,1,1,0,0,0|2,0,0]=4 723 B9R0.13 CCCN[C@@H](CO)C(=O)N 34a_100000729942_100000210303 [0,1,1,0,0,0|2,0,0]=4 724 B9R0.13 CCCN[C@H](CC)C(=O)O 269956a_100000747097_100000210207 [0,1,1,0,0,0|1,0,0]=3 725 B9R0.13 CC[C@@H](NCC#N)C(=O)O 269956a_100000747097_100011215382 [0,1,1,0,0,0|1,0,1]=4 726 B9R0.13 CC[C@@H](NCC=O)C(=O)O 269956a_100000747097_200015260668 [0,1,1,0,0,0|0,0,2]=4 727 B9R0.13 CC[C@@H](NCCF)C(=O)O 269956a_100000747097_100011217306 [0,1,1,0,0,0|1,0,0]=3 728 B9R0.13 CC[C@@H](NCCO)C(=O)O 269956a_100000747097_100000211926 [0,1,1,0,0,0|0,0,0]=2 729 B9R0.13 CC[C@@H](NCOC)C(=O)O 269956a_100000747097_100000766300 [0,1,1,0,0,0|2,0,0]=4 730 B9R0.13 CC[C@@H](NCSC)C(=O)O 269956a_100000747097_100011218213 [0,1,1,0,0,0|2,0,0]=4 731 B9R0.13 CC[C@H](NCCO)[C@@H](C)O 2230a_100161114882_100000211926 [0,1,1,0,0,0|1,0,1]=4 732 B9R0.13 CC[C@H](NCCO)[C@@H](C)O 34a_100161114882_100000211926 [0,1,1,0,0,0|1,0,1]=4 733 B9R0.13 COCNC(CO)C(=O)O 269956a_100000187304_100000766300 [0,1,1,0,0,0|2,0,0]=4 734 B9R0.13 CSCNC(CO)C(=O)O 269956a_100000187304_100011218213 [0,1,1,0,0,0|2,0,0]=4 735 B9R0.13 C[C@@H](O)[C@@H](CO)NCCO 2230a_100015196842_100000211926 [0,1,1,0,0,0|1,0,1]=4 736 B9R0.13 C[C@@H](O)[C@@H](CO)NCCO 34a_100015196842_100000211926 [0,1,1,0,0,0|1,0,1]=4 737 B9R0.13 N#CC(NCCO)C(=O)N 2230a_100000039599_100000211926 [0,1,1,0,0,0|1,0,1]=4 738 B9R0.13 N#CCNC(CO)C(=O)O 269956a_100000187304_100011215382 [0,1,1,0,0,0|1,0,1]=4 739 B9R0.13 NC(=O)[C@H](CO)NCCF 2230a_100000729942_100011217306 [0,1,1,0,0,0|2,0,0]=4 740 B9R0.13 NC(=O)[C@H](CO)NCCF 34a_100000729942_100011217306 [0,1,1,0,0,0|2,0,0]=4 741 B9R0.13 NC(=O)[C@H](CO)NCCO 2230a_100000729942_100000211926 [0,1,1,0,0,0|1,0,0]=3 742 B9R0.13 NC(=O)[C@H](CO)NCCO 34a_100000729942_100000211926 [0,1,1,0,0,0|1,0,0]=3 743 B9R0.13 O=C(O)C(CO)NCCF 269956a_100000187304_100011217306 [0,1,1,0,0,0|1,0,0]=3 744 B9R0.13 O=C(O)C(CO)NCCO 269956a_100000187304_100000211926 [0,1,1,0,0,0|0,0,0]=2 745 B9R0.13 O=CCNC(CO)C(=O)O 269956a_100000187304_200015260668 [0,1,1,0,0,0|0,0,2]=4 746 B9R0.42 C#CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_200000035995 [0,1,1,0,0,0|1,0,1]=4 747 B9R0.42 C=C(C)C(C)N[C@H](C)CO 269862a_100000737577_100011216138 [0,1,1,0,0,0|2,0,0]=4 748 B9R0.42 C=CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100011215867 [0,1,1,0,0,0|1,0,1]=4 749 B9R0.42 CC(=O)C(C)N[C@H](C)CO 2230a_100000737577_100009814033 [0,1,1,0,0,0|1,0,0]=3 750 B9R0.42 CC(=O)C(C)OC(C)CO 34a_100000212229_100012180447 [0,1,1,0,0,0|2,0,0]=4 751 B9R0.42 CC(=O)C(C)SC(C)CO 62a_100012180447_100009814033 [0,1,1,0,0,0|2,0,0]=4 752 B9R0.42 CC(=O)C(C)S[C@H](C)CO 62a_100009814033_100016084084 [0,1,1,0,0,0|2,0,0]=4 753 B9R0.42 CC(=O)C(C)S[C@H](C)CO 62a_100016084084_100009814033 [0,1,1,0,0,0|2,0,0]=4 754 B9R0.42 CC(C#N)N[C@@H](C)C(=O)O 269956a_100000743915_100000184139 [0,1,1,0,0,0|1,0,1]=4 755 B9R0.42 CC(CO)N[C@H](C)C(=O)N 2230a_100000119354_100012180447 [0,1,1,0,0,0|1,0,0]=3 756 B9R0.42 CC(CO)N[C@H](C)C(=O)N 34a_100000119354_100012180447 [0,1,1,0,0,0|1,0,0]=3 757 B9R0.42 CC(CO)O[C@@H](C)C(=O)[O-] 7a_217856618621_100012180447 [0,1,1,0,0,0|1,0,1]=4 758 B9R0.42 CC(CO)O[C@H](C)C(=O)N 34a_100000731257_100012180447 [0,1,1,0,0,0|2,0,0]=4 759 B9R0.42 CC(CO)O[C@H](C)C(=O)N 7a_100000731257_100012180447 [0,1,1,0,0,0|2,0,0]=4 760 B9R0.42 CC(CO)SC(C)C(=O)N 62a_100012180447_100000702099 [0,1,1,0,0,0|2,0,0]=4 761 B9R0.42 CC(N[C@H](C)CO)C(=O)N 2230a_100000737577_100000702099 [0,1,1,0,0,0|1,0,0]=3 762 B9R0.42 CC(S[C@H](C)CO)C(=O)N 62a_100000702099_100016084084 [0,1,1,0,0,0|2,0,0]=4 763 B9R0.42 CC(S[C@H](C)CO)C(=O)N 62a_100016084084_100000702099 [0,1,1,0,0,0|2,0,0]=4 764 B9R0.42 CCC(C)NC(C)C(=O)C 2230a_100000209981_100009814033 [0,1,1,0,0,0|2,0,0]=4 765 B9R0.42 CCC(C)NC(C)C(=O)N 2230a_100000209981_100000702099 [0,1,1,0,0,0|2,0,0]=4 766 B9R0.42 CCC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000758301 [0,1,1,0,0,0|1,0,0]=3 767 B9R0.42 CCC(C)N[C@H](C)C(=O)N 2230a_100000119354_100000758301 [0,1,1,0,0,0|2,0,0]=4 768 B9R0.42 CCC(C)N[C@H](C)C(=O)N 34a_100000119354_100011215416 [0,1,1,0,0,0|2,0,0]=4 769 B9R0.42 COC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009879195 [0,1,1,0,0,0|2,0,0]=4 770 B9R0.42 C[C@@H](NC(=O)CO)C(=O)N 240690a_100000119354_100000210174 [0,1,1,0,0,0|1,0,1]=4 771 B9R0.42 C[C@@H](NC(=O)CO)C(=O)N 527a_100000119354_100000210174 [0,1,1,0,0,0|1,0,1]=4 772 B9R0.42 C[C@H](CO)NC(F)C(=O)N 2230a_100000737577_100009813875 [0,1,1,0,0,0|2,0,0]=4 773 B9R0.42 C[C@H](CO)N[C@@H](C)C(=O)O 269956a_100000743915_100016084084 [0,1,1,0,0,0|0,0,0]=2 774 B9R0.47 C#CCCNC(C)C(=O)N 34a_100000755551_100000702099 [0,1,1,0,0,0|2,0,0]=4 775 B9R0.47 C#CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000688953 [0,1,1,0,0,0|1,0,0]=3 776 B9R0.47 C#CCCN[C@H](C)C(=O)N 2230a_100000119354_100000688953 [0,1,1,0,0,0|2,0,0]=4 777 B9R0.47 C#CCCN[C@H](C)C(=O)N 34a_100000119354_100000688953 [0,1,1,0,0,0|2,0,0]=4 778 B9R0.47 C#CCNCC(C)C(=O)O 269956a_100000749485_100000184674 [0,1,1,0,0,0|1,0,1]=4 779 B9R0.47 C/C=C/CN[C@@H](C)C(=O)O 269956a_100000743915_100102629194 [0,1,1,0,0,0|1,0,1]=4 780 B9R0.47 C=C(C)C(C)NCCCO 269862a_100000182051_100011216138 [0,1,1,0,0,0|2,0,0]=4 781 B9R0.47 C=C(C)C(C)NCCOC 269862a_100000209980_100011216138 [0,1,1,0,0,0|2,0,0]=4 782 B9R0.47 C=CCCNC(C)C(=O)C 2230a_100015191253_100009814033 [0,1,1,0,0,0|2,0,0]=4 783 B9R0.47 C=CCCNC(C)C(=O)N 2230a_100015191253_100000702099 [0,1,1,0,0,0|2,0,0]=4 784 B9R0.47 C=CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000754431 [0,1,1,0,0,0|1,0,0]=3 785 B9R0.47 C=CCCN[C@H](C)C(=O)N 2230a_100000119354_100000754431 [0,1,1,0,0,0|2,0,0]=4 786 B9R0.47 C=CCCN[C@H](C)C(=O)N 34a_100000119354_100000754431 [0,1,1,0,0,0|2,0,0]=4 787 B9R0.47 C=CCNCC(C)C(=O)O 269956a_100000749485_100000210623 [0,1,1,0,0,0|1,0,1]=4 788 B9R0.47 CC#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000748600 [0,1,1,0,0,0|1,0,1]=4 789 B9R0.47 CC(=O)C(C)COCCO 34a_100000032740_100000211926 [0,1,1,0,0,0|2,0,0]=4 790 B9R0.47 CC(=O)C(C)COCCO 7a_100000032740_100000211926 [0,1,1,0,0,0|2,0,0]=4 791 B9R0.47 CC(=O)C(C)NCCCF 2230a_100015189416_100009814033 [0,1,1,0,0,0|2,0,0]=4 792 B9R0.47 CC(=O)C(C)OCCCO 34a_100000212229_100000230001 [0,1,1,0,0,0|2,0,0]=4 793 B9R0.47 CC(=O)C(C)SCCCO 62a_100009814033_100011215043 [0,1,1,0,0,0|2,0,0]=4 794 B9R0.47 CC(=O)C(C)SCCCO 62a_100011215043_100009814033 [0,1,1,0,0,0|2,0,0]=4 795 B9R0.47 CC(CNCC#N)C(=O)O 269956a_100000749485_100011215382 [0,1,1,0,0,0|1,0,1]=4 796 B9R0.47 CC(CNCC=O)C(=O)O 269956a_100000749485_200015260668 [0,1,1,0,0,0|0,0,2]=4 797 B9R0.47 CC(CNCCF)C(=O)O 269956a_100000749485_100011217306 [0,1,1,0,0,0|1,0,0]=3 798 B9R0.47 CC(CNCCO)C(=O)O 269956a_100000749485_100000211926 [0,1,1,0,0,0|0,0,0]=2 799 B9R0.47 CC(NCCCF)C(=O)N 2230a_100015189416_100000702099 [0,1,1,0,0,0|2,0,0]=4 800 B9R0.47 CC(NCCCF)C(=O)N 34a_100015189416_100000702099 [0,1,1,0,0,0|2,0,0]=4 801 B9R0.47 CC(OCCON)C(=O)N 34a_100000700252_100000702099 [0,1,1,0,0,0|2,0,0]=4 802 B9R0.47 CC(SCCCO)C(=O)N 62a_100000702099_100011215043 [0,1,1,0,0,0|2,0,0]=4 803 B9R0.47 CC(SCCCO)C(=O)N 62a_100011215043_100000702099 [0,1,1,0,0,0|2,0,0]=4 804 B9R0.47 CCCCNC(C)C(=O)C 2230a_100000102301_100009814033 [0,1,1,0,0,0|2,0,0]=4 805 B9R0.47 CCCCNC(C)C(=O)C 7a_106832991798_100000179758 [0,1,1,0,0,0|2,0,0]=4 806 B9R0.47 CCCCNC(C)C(=O)N 2230a_100000102301_100000702099 [0,1,1,0,0,0|2,0,0]=4 807 B9R0.47 CCCCNC(C)C(=O)N 7a_106832991798_100000702099 [0,1,1,0,0,0|2,0,0]=4 808 B9R0.47 CCCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210211 [0,1,1,0,0,0|1,0,0]=3 809 B9R0.47 CCCCN[C@H](C)C(=O)N 2230a_100000119354_100000210211 [0,1,1,0,0,0|2,0,0]=4 810 B9R0.47 CCCCN[C@H](C)C(=O)N 34a_100000119354_100000210210 [0,1,1,0,0,0|2,0,0]=4 811 B9R0.47 CCCNCC(C)C(=O)O 269956a_100000749485_100000210207 [0,1,1,0,0,0|1,0,0]=3 812 B9R0.47 CCCNCC(F)C(=O)O 269956a_100000084737_100000210207 [0,1,1,0,0,0|2,0,0]=4 813 B9R0.47 CCOCN[C@@H](C)C(=O)O 269956a_100000743915_100000739092 [0,1,1,0,0,0|1,0,0]=3 814 B9R0.47 COCCNC(C)C(=O)C 2230a_100000209980_100009814033 [0,1,1,0,0,0|1,0,0]=3 815 B9R0.47 COCCNC(C)C(=O)N 2230a_100000209980_100000702099 [0,1,1,0,0,0|1,0,0]=3 816 B9R0.47 COCCNC(F)C(=O)N 2230a_100000209980_100009813875 [0,1,1,0,0,0|2,0,0]=4 817 B9R0.47 COCCN[C@@H](C)C(=O)O 269956a_100000743915_100000233755 [0,1,1,0,0,0|0,0,0]=2 818 B9R0.47 COCCN[C@H](C)C(=O)N 2230a_100000119354_100011201679 [0,1,1,0,0,0|1,0,0]=3 819 B9R0.47 COCCN[C@H](C)C(=O)N 34a_100000119354_100011201679 [0,1,1,0,0,0|1,0,0]=3 820 B9R0.47 COCCOC(C)C(=O)C 34a_100000212229_100011201679 [0,1,1,0,0,0|2,0,0]=4 821 B9R0.47 COCCOC(C)C(=O)N 34a_100000210237_100000702099 [0,1,1,0,0,0|2,0,0]=4 822 B9R0.47 COCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000233755 [0,1,1,0,0,0|1,0,1]=4 823 B9R0.47 COCCO[C@H](C)C(=O)N 34a_100000731257_100011201679 [0,1,1,0,0,0|2,0,0]=4 824 B9R0.47 COCCO[C@H](C)C(=O)N 7a_100000731257_100000233755 [0,1,1,0,0,0|2,0,0]=4 825 B9R0.47 COCCSC(C)C(=O)C 62a_100000233755_100009814033 [0,1,1,0,0,0|2,0,0]=4 826 B9R0.47 COCCSC(C)C(=O)C 62a_100009814033_100000233755 [0,1,1,0,0,0|2,0,0]=4 827 B9R0.47 COCCSC(C)C(=O)N 62a_100000233755_100000702099 [0,1,1,0,0,0|2,0,0]=4 828 B9R0.47 COCCSC(C)C(=O)N 62a_100000702099_100000233755 [0,1,1,0,0,0|2,0,0]=4 829 B9R0.47 COCNCC(C)C(=O)O 269956a_100000749485_100000766300 [0,1,1,0,0,0|2,0,0]=4 830 B9R0.47 CSCCNC(C)C(=O)C 2230a_100020590264_100009814033 [0,1,1,0,0,0|1,1,0]=4 831 B9R0.47 CSCCNC(C)C(=O)N 2230a_100020590264_100000702099 [0,1,1,0,0,0|1,1,0]=4 832 B9R0.47 CSCCN[C@@H](C)C(=O)O 269956a_100000743915_100000212216 [0,1,1,0,0,0|0,1,0]=3 833 B9R0.47 CSCCN[C@H](C)C(=O)N 2230a_100000119354_100000751147 [0,1,1,0,0,0|1,1,0]=4 834 B9R0.47 CSCCN[C@H](C)C(=O)N 34a_100000119354_100000212216 [0,1,1,0,0,0|1,1,0]=4 835 B9R0.47 CSCNCC(C)C(=O)O 269956a_100000749485_100011218213 [0,1,1,0,0,0|2,0,0]=4 836 B9R0.47 C[C@@H](NCCC#N)C(=O)N 2230a_100000119354_100011215226 [0,1,1,0,0,0|2,0,0]=4 837 B9R0.47 C[C@@H](NCCCF)C(=O)N 2230a_100000119354_100011934791 [0,1,1,0,0,0|2,0,0]=4 838 B9R0.47 C[C@@H](NCCCF)C(=O)N 34a_100000119354_100011934791 [0,1,1,0,0,0|2,0,0]=4 839 B9R0.47 C[C@@H](NCCCO)C(=O)N 2230a_100000119354_100000230001 [0,1,1,0,0,0|1,0,0]=3 840 B9R0.47 C[C@@H](NCCCO)C(=O)N 34a_100000119354_100000230001 [0,1,1,0,0,0|1,0,0]=3 841 B9R0.47 C[C@@H](OCCCO)C(=O)N 34a_100000731257_100000230001 [0,1,1,0,0,0|2,0,0]=4 842 B9R0.47 C[C@@H](OCCCO)C(=O)N 7a_100000731257_100011215043 [0,1,1,0,0,0|2,0,0]=4 843 B9R0.47 C[C@H](NCCC#N)C(=O)O 269956a_100000743915_100011215226 [0,1,1,0,0,0|1,0,0]=3 844 B9R0.47 C[C@H](NCCCF)C(=O)O 269956a_100000743915_100011934791 [0,1,1,0,0,0|1,0,0]=3 845 B9R0.47 C[C@H](NCCCO)C(=O)O 269956a_100000743915_100011215043 [0,1,1,0,0,0|0,0,0]=2 846 B9R0.47 C[C@H](NCSC#N)C(=O)O 269956a_100000743915_100000211825 [0,1,1,0,0,0|1,0,1]=4 847 B9R0.47 C[C@H](OCCCO)C(=O)[O-] 7a_217856618621_100011215043 [0,1,1,0,0,0|1,0,1]=4 848 B9R0.47 O=C(O)C(F)CNCCF 269956a_100000084737_100011217306 [0,1,1,0,0,0|2,0,0]=4 849 B9R0.47 O=C(O)C(F)CNCCO 269956a_100000084737_100000211926 [0,1,1,0,0,0|1,0,0]=3 850 B9R0.51 CC(=O)C(C)(C)OCCO 34a_100000747739_100000211926 [0,1,1,0,0,0|2,0,0]=4 851 B9R0.51 CC(=O)C(C)(C)OCCO 7a_100000747739_100000211926 [0,1,1,0,0,0|2,0,0]=4 852 B9R0.51 CC(=O)C(C)(C)SCCO 62a_100000075568_100000211926 [0,1,1,0,0,0|2,0,0]=4 853 B9R0.51 CC(=O)C(C)(C)SCCO 62a_100000211926_100000075568 [0,1,1,0,0,0|2,0,0]=4 854 B9R0.51 CC(C)(NCCF)C(=O)N 2230a_100000743658_100011217306 [0,1,1,0,0,0|2,0,0]=4 855 B9R0.51 CC(C)(NCCF)C(=O)N 34a_100000724931_100000702505 [0,1,1,0,0,0|2,0,0]=4 856 B9R0.51 CC(C)(NCCF)C(=O)N 34a_100000743658_100011217306 [0,1,1,0,0,0|2,0,0]=4 857 B9R0.51 CC(C)(NCCO)C(=O)N 2230a_100000743658_100000211926 [0,1,1,0,0,0|1,0,0]=3 858 B9R0.51 CC(C)(NCCO)C(=O)N 2230a_100016997473_100000702505 [0,1,1,0,0,0|1,0,0]=3 859 B9R0.51 CC(C)(NCCO)C(=O)N 34a_100000743658_100000211926 [0,1,1,0,0,0|1,0,0]=3 860 B9R0.51 CC(C)(NCCO)C(=O)N 34a_100016990907_100000702505 [0,1,1,0,0,0|1,0,0]=3 861 B9R0.51 CC(C)(OCCO)C(=O)N 34a_100011626353_100000211926 [0,1,1,0,0,0|2,0,0]=4 862 B9R0.51 CC(C)(OCCO)C(=O)N 7a_100011626353_100000211926 [0,1,1,0,0,0|2,0,0]=4 863 B9R0.51 CC(C)(SCCO)C(=O)N 62a_100000211926_100000702505 [0,1,1,0,0,0|2,0,0]=4 864 B9R0.51 CC(C)(SCCO)C(=O)N 62a_100000702505_100000211926 [0,1,1,0,0,0|2,0,0]=4 865 B9R0.51 CCCNC(C)(C)C(=O)N 2230a_100000743658_100000210303 [0,1,1,0,0,0|2,0,0]=4 866 B9R0.51 CCCNC(C)(C)C(=O)N 34a_100000743658_100000210303 [0,1,1,0,0,0|2,0,0]=4 867 B9R0.51 O=C([O-])C(F)(F)NCCO 34a_100016990907_100020612412 [0,1,1,0,0,0|1,0,1]=4 868 B9R0.24 CCC(O)CCC(=O)NC 1626a_100102657272_203496584001 [0,1,1,0,0,0|2,0,0]=4 869 B9R0.24 CCC(O)CCC(=O)NC 240690a_100102657272_203496584001 [0,1,1,0,0,0|2,0,0]=4 870 B9R0.24 CCC(O)CNC(=O)CO 240690a_100011218483_100000210174 [0,1,1,0,0,0|2,0,0]=4 871 B9R0.24 CCC(O)CNC(=O)CO 527a_100011218483_100000210174 [0,1,1,0,0,0|2,0,0]=4 872 B9R0.24 COC(=O)COC(C)CN 34a_100000210904_100000747449 [0,1,1,0,0,0|2,0,0]=4 873 B9R0.24 O=C(CO)NC[C@H](O)CO 240690a_100020644852_100000210174 [0,1,1,0,0,0|2,0,0]=4 874 B9R0.24 O=C(CO)NC[C@H](O)CO 527a_100020644852_100000210174 [0,1,1,0,0,0|2,0,0]=4 875 B9R0.48 CNCC(O)COC(=O)C 34a_100102657272_200000139349 [0,1,1,0,0,0|2,0,0]=4 876 B9R0.48 CNCC(O)COC(=O)C 7a_106832991635_200000139349 [0,1,1,0,0,0|2,0,0]=4 877 B9R0.12 CCCC(CC)C(=O)CO 1458a_100000210174_100011219200 [0,1,1,0,0,0|2,0,0]=4 878 B9R0.12 CCCC(NC)C(=O)NC 2230a_106256046333_200000210301 [0,1,1,0,0,0|2,0,0]=4 879 B9R0.12 CCCC(NC)C(=O)NC 34a_106256046333_200000210301 [0,1,1,0,0,0|2,0,0]=4 880 B9R0.12 CCCC(NC)C(=O)OC 2230a_106832991635_200009843822 [0,1,1,0,0,0|1,0,0]=3 881 B9R0.12 CCCC(NC)C(=O)OC 34a_100102657272_200009843822 [0,1,1,0,0,0|1,0,0]=3 882 B9R0.12 CCCC(NC)C(=O)OC 7a_106832991635_200009843822 [0,1,1,0,0,0|1,0,0]=3 883 B9R0.12 CCCC(N[13CH3])C(=O)NC 2230a_106256046333_200025704644 [0,1,1,0,0,0|2,0,0]=4 884 B9R0.12 CCCC(N[13CH3])C(=O)NC 34a_106256046333_200025704644 [0,1,1,0,0,0|2,0,0]=4 885 B9R0.12 CCCC(OC)C(=O)OC 34a_100138415774_200009843822 [0,1,1,0,0,0|2,0,0]=4 886 B9R0.12 CCCC(SC)C(=O)OC 62a_200000210301_200009843822 [0,1,1,0,0,0|2,0,0]=4 887 B9R0.12 CCCC(SC)C(=O)OC 62a_200009843822_200000210301 [0,1,1,0,0,0|2,0,0]=4 888 B9R0.12 CCCC(S[13CH3])C(=O)OC 62a_200009843822_200025704644 [0,1,1,0,0,0|2,0,0]=4 889 B9R0.12 CCCC(S[13CH3])C(=O)OC 62a_200025704644_200009843822 [0,1,1,0,0,0|2,0,0]=4 890 B9R0.12 CCN(CCO)C(=O)CO 240690a_100000210973_100000210174 [0,1,1,0,0,0|2,0,0]=4 891 B9R0.12 CCN(CCO)C(=O)CO 527a_100000210973_100000210174 [0,1,1,0,0,0|2,0,0]=4 892 B9R0.12 CNC(COC)C(=O)OC 34a_100102657272_100000717350 [0,1,1,0,0,0|2,0,0]=4 893 B9R0.15 CCC[C@H](NCC)C(=O)N 2230a_100000729256_100000210202 [0,1,1,0,0,0|2,0,0]=4 894 B9R0.15 CCC[C@H](NCC)C(=O)N 34a_100000729256_100000210202 [0,1,1,0,0,0|2,0,0]=4 895 B9R0.15 CCC[C@H](NCC)C(=O)O 269956a_100000750406_100000210202 [0,1,1,0,0,0|1,0,0]=3 896 B9R0.15 CCC[C@H](NCF)C(=O)N 34a_100000729256_100015361967 [0,1,1,0,0,0|2,0,0]=4 897 B9R0.15 CCC[C@H](NCF)C(=O)O 269956a_100000750406_100015361967 [0,1,1,0,0,0|1,0,0]=3 898 B9R0.15 CCN[C@@H](CSC)C(=O)O 269956a_100011421858_100000210202 [0,1,1,0,0,0|2,0,0]=4 899 B9R0.15 CCN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_100000210202 [0,1,1,0,0,0|2,0,0]=4 900 B9R0.15 CCN[C@H](COC)C(=O)O 269956a_100011998655_100000210202 [0,1,1,0,0,0|2,0,0]=4 901 B9R0.15 COC[C@@H](NCF)C(=O)O 269956a_100011998655_100015361967 [0,1,1,0,0,0|2,0,0]=4 902 B9R0.15 CSC[C@H](NCF)C(=O)O 269956a_100011421858_100015361967 [0,1,1,0,0,0|2,0,0]=4 903 B9R0.15 C[Se]C[C@H](NCF)C(=O)O 269956a_100015254316_100015361967 [0,1,1,0,0,0|2,0,0]=4 904 B9R0.29 CC[C@H](C)[C@@H](NC)C(=O)O 269956a_100009815163_200000210301 [0,1,1,0,0,0|1,0,0]=3 905 B9R0.29 CC[C@H](C)[C@@H](N[13CH3])C(=O)O 269956a_100009815163_200025704644 [0,1,1,0,0,0|1,0,0]=3 906 B9R0.29 CC[C@H](C)[C@H](NC)C(=O)N 2230a_100000758034_200000210301 [0,1,1,0,0,0|2,0,0]=4 907 B9R0.29 CC[C@H](C)[C@H](N[13CH3])C(=O)N 2230a_100000758034_200025704644 [0,1,1,0,0,0|2,0,0]=4 908 B9R0.29 CN[C@H](C(=O)O)[C@@H](C)OC 269956a_100015335849_200000210301 [0,1,1,0,0,0|2,0,0]=4 909 B9R0.29 CO[C@H](C)[C@H](N[13CH3])C(=O)O 269956a_100015335849_200025704644 [0,1,1,0,0,0|2,0,0]=4 910 B9R0.39 CC(C)C[C@H](N[13CH3])C(=O)N 2230a_100016989234_200025704644 [0,1,1,0,0,0|2,0,0]=4 911 B9R0.39 CC(C)C[C@H](N[13CH3])C(=O)N 34a_100016989234_200025704644 [0,1,1,0,0,0|2,0,0]=4 912 B9R0.39 CN[C@@H](CC(C)C)C(=O)N 2230a_100016989234_200000210301 [0,1,1,0,0,0|2,0,0]=4 913 B9R0.39 CN[C@@H](CC(C)C)C(=O)N 34a_100016989234_200000210301 [0,1,1,0,0,0|2,0,0]=4 914 B9R0.39 CN[C@@H](CS(=O)C)C(=O)O 269956a_100009817418_200000210301 [0,1,1,0,0,0|1,0,1]=4 915 B9R0.39 CS(=O)C[C@H](N[13CH3])C(=O)O 269956a_100009817418_200025704644 [0,1,1,0,0,0|1,0,1]=4 916 B9R0.1 C#CC(=O)CCCC(C)O 1458a_100000211873_200000718107 [0,1,1,0,0,0|2,0,0]=4 917 B9R0.1 C=C(C#N)CNCC(C)O 2230a_100000210904_100000694840 [0,1,1,0,0,0|2,0,0]=4 918 B9R0.1 C=C(C#N)CNCC(C)O 34a_100000210904_100000694840 [0,1,1,0,0,0|2,0,0]=4 919 B9R0.1 C=C(C)CNCC(C)CO 34a_100000744482_100000748629 [0,1,1,0,0,0|2,0,0]=4 920 B9R0.1 C=C(C)CNCC(O)CC 2230a_100011218483_100000748629 [0,1,1,0,0,0|2,0,0]=4 921 B9R0.1 C=C(C)CNC[C@@H](C)OC 2230a_100020591295_100000748629 [0,1,1,0,0,0|2,0,0]=4 922 B9R0.1 C=C(C)CNC[C@H](O)CO 2230a_100020644852_100000748629 [0,1,1,0,0,0|2,0,0]=4 923 B9R0.1 C=C(F)CNCC(C)CO 34a_100000744482_100009893438 [0,1,1,0,0,0|2,0,0]=4 924 B9R0.1 C=C(F)CNCC(O)CC 2230a_100011218483_100009893438 [0,1,1,0,0,0|2,0,0]=4 925 B9R0.1 C=C(F)CNC[C@@H](C)OC 2230a_100020591295_100009893438 [0,1,1,0,0,0|2,0,0]=4 926 B9R0.1 C=C(F)CNC[C@H](O)CO 2230a_100020644852_100009893438 [0,1,1,0,0,0|2,0,0]=4 927 B9R0.1 C=CC(=O)CCCC(C)O 1458a_100000185746_200000718107 [0,1,1,0,0,0|2,0,0]=4 928 B9R0.1 C=CC(=O)NNCC(C)O 22a_200000730056_100000185746 [0,1,1,0,0,0|2,0,0]=4 929 B9R0.1 C=CC(O)CNCC(=O)N 2230a_100000711301_100000730141 [0,1,1,0,0,0|1,0,1]=4 930 B9R0.1 C=CC(O)CNCC(=O)O 269956a_100016091260_100000730141 [0,1,1,0,0,0|0,0,1]=3 931 B9R0.1 C=CC(O)CNCC(C)O 2230a_100000210904_100000730141 [0,1,1,0,0,0|1,0,1]=4 932 B9R0.1 C=CC(O)CNCC(C)O 34a_100000210904_100000730141 [0,1,1,0,0,0|1,0,1]=4 933 B9R0.1 CC(=NNCC(C)O)CO 4a_200000730056_100000211253 [0,1,1,0,0,0|2,0,0]=4 934 B9R0.1 CC(=O)COCC(O)CO 34a_100000211253_100011219619 [0,1,1,0,0,0|2,0,0]=4 935 B9R0.1 CC(=O)COC[C@@H](C)CO 34a_100000211253_100000059175 [0,1,1,0,0,0|2,0,0]=4 936 B9R0.1 CC(=O)COC[C@@H](O)CF 34a_100000211253_100015614560 [0,1,1,0,0,0|2,0,0]=4 937 B9R0.1 CC(=O)COC[C@@H](O)CO 34a_100000211253_100009815848 [0,1,1,0,0,0|2,0,0]=4 938 B9R0.1 CC(C)CCCC(=O)CO 1458a_100000210174_100011214892 [0,1,1,0,0,0|2,0,0]=4 939 B9R0.1 CC(C)CNNC(=O)CO 22a_100000696102_100000210174 [0,1,1,0,0,0|2,0,0]=4 940 B9R0.1 CC(CCCC(=O)[O-])O[13CH3] 7a_100000761597_200025704644 [0,1,1,0,0,0|1,0,1]=4 941 B9R0.1 CC(CO)CNCC(=O)N 34a_100000744482_100000187820 [0,1,1,0,0,0|1,0,0]=3 942 B9R0.1 CC(CO)CNCC(=O)[O-] 34a_100000744482_100020667443 [0,1,1,0,0,0|0,0,1]=3 943 B9R0.1 CC(CO)CNC[C@@H](C)O 34a_100000744482_100009817552 [0,1,1,0,0,0|1,0,1]=4 944 B9R0.1 CC(CO)CNC[N+](=O)[O-] 34a_100000744482_100000761209 [0,1,1,0,0,0|1,0,1]=4 945 B9R0.1 CC(O)CCCC(=O)CO 1458a_100000210174_200000718107 [0,1,1,0,0,0|1,0,0]=3 946 B9R0.1 CC(O)CCNC(=O)CO 240690a_200000755665_100000210174 [0,1,1,0,0,0|2,0,0]=4 947 B9R0.1 CC(O)CCNC(=O)CO 527a_200000755665_100000210174 [0,1,1,0,0,0|2,0,0]=4 948 B9R0.1 CC(O)CNCC(C)CO 34a_100000744482_100011218427 [0,1,1,0,0,0|1,0,1]=4 949 B9R0.1 CC(O)CNCC(O)CO 2230a_100000210904_100011219619 [0,1,1,0,0,0|0,0,2]=4 950 B9R0.1 CC(O)CNCC(O)CO 34a_100000210904_100011219619 [0,1,1,0,0,0|0,0,2]=4 951 B9R0.1 CC(O)CNC[C@@H](C)CO 2230a_100000210904_100000059175 [0,1,1,0,0,0|1,0,1]=4 952 B9R0.1 CC(O)CNC[C@@H](C)CO 34a_100000210904_100000059175 [0,1,1,0,0,0|1,0,1]=4 953 B9R0.1 CC(O)CNC[C@@H](F)CO 34a_100015665980_100011218427 [0,1,1,0,0,0|1,0,1]=4 954 B9R0.1 CC(O)CNC[C@@H](O)CF 2230a_100000210904_100015614560 [0,1,1,0,0,0|1,0,1]=4 955 B9R0.1 CC(O)CNC[C@@H](O)CF 34a_100000210904_100015614560 [0,1,1,0,0,0|1,0,1]=4 956 B9R0.1 CC(O)CNC[C@@H](O)CO 2230a_100000210904_100009815848 [0,1,1,0,0,0|0,0,2]=4 957 B9R0.1 CC(O)CNC[C@@H](O)CO 34a_100000210904_100009815848 [0,1,1,0,0,0|0,0,2]=4 958 B9R0.1 CC(O)CNC[C@H](O)CO 2230a_100020644852_100011218427 [0,1,1,0,0,0|0,0,2]=4 959 B9R0.1 CC(O)CNNC(=O)CO 22a_200000730056_100000210174 [0,1,1,0,0,0|1,0,0]=3 960 B9R0.1 CCC(=O)CCCC(C)O 1458a_100000210414_200000718107 [0,1,1,0,0,0|2,0,0]=4 961 B9R0.1 CCC(=O)CNCC(=O)O 269956a_100016091260_100000747405 [0,1,1,0,0,0|0,0,2]=4 962 B9R0.1 CCC(=O)COCC(C)O 34a_100000725409_100011218427 [0,1,1,0,0,0|2,0,0]=4 963 B9R0.1 CCC(=O)COC[C@@H](C)O 34a_100000725409_100009817552 [0,1,1,0,0,0|2,0,0]=4 964 B9R0.1 CCC(=O)CSCC(C)O 62a_100000747405_100011218427 [0,1,1,0,0,0|2,0,0]=4 965 B9R0.1 CCC(=O)CSCC(C)O 62a_100011218427_100000747405 [0,1,1,0,0,0|2,0,0]=4 966 B9R0.1 CCC(=O)CSC[C@@H](C)O 62a_100000747405_100009817552 [0,1,1,0,0,0|2,0,0]=4 967 B9R0.1 CCC(=O)CSC[C@@H](C)O 62a_100009817552_100000747405 [0,1,1,0,0,0|2,0,0]=4 968 B9R0.1 CCC(=O)NNCC(C)O 22a_200000730056_100000210414 [0,1,1,0,0,0|2,0,0]=4 969 B9R0.1 CCC(C)CNCC(=O)N 2230a_100000711301_100000748023 [0,1,1,0,0,0|2,0,0]=4 970 B9R0.1 CCC(C)CNCC(=O)N 2230a_100020588543_100000747473 [0,1,1,0,0,0|2,0,0]=4 971 B9R0.1 CCC(C)CNCC(=O)O 269956a_100016091260_100000748023 [0,1,1,0,0,0|1,0,0]=3 972 B9R0.1 CCC(O)CNCC(=O)N 2230a_100000711301_100011218378 [0,1,1,0,0,0|1,0,0]=3 973 B9R0.1 CCC(O)CNCC(=O)N 2230a_100011218483_100000747473 [0,1,1,0,0,0|1,0,0]=3 974 B9R0.1 CCC(O)CNCC(=O)O 269956a_100016091260_100011218378 [0,1,1,0,0,0|0,0,0]=2 975 B9R0.1 CCC(O)CNCC(C)O 2230a_100000210904_100011218378 [0,1,1,0,0,0|1,0,1]=4 976 B9R0.1 CCC(O)CNCC(C)O 2230a_100011218483_100011218427 [0,1,1,0,0,0|1,0,1]=4 977 B9R0.1 CCC(O)CNCC(C)O 34a_100000210904_100011218378 [0,1,1,0,0,0|1,0,1]=4 978 B9R0.1 CCC(O)CNC[C@@H](C)O 2230a_100011218483_100009817552 [0,1,1,0,0,0|1,0,1]=4 979 B9R0.1 CCC(O)CNNC(=O)C 22a_100015206393_100000070787 [0,1,1,0,0,0|2,0,0]=4 980 B9R0.1 CCC(O)COCC(=O)C 34a_100000211253_100011218378 [0,1,1,0,0,0|2,0,0]=4 981 B9R0.1 CCC(O)CSCC(=O)N 62a_100000747473_100011218378 [0,1,1,0,0,0|2,0,0]=4 982 B9R0.1 CCC(O)CSCC(=O)N 62a_100011218378_100000747473 [0,1,1,0,0,0|2,0,0]=4 983 B9R0.1 CCC(O)CSCC(=O)[O-] 62a_100011218378_100020667443 [0,1,1,0,0,0|1,0,1]=4 984 B9R0.1 CCC(O)CSCC(=O)[O-] 62a_100020667443_100011218378 [0,1,1,0,0,0|1,0,1]=4 985 B9R0.1 CC[C@H](C)CNCC(=O)N 2230a_100000711301_100009816398 [0,1,1,0,0,0|2,0,0]=4 986 B9R0.1 CC[C@H](C)CNCC(=O)O 269956a_100016091260_100009816398 [0,1,1,0,0,0|1,0,0]=3 987 B9R0.1 CNC(=O)CCCC(C)O 1626a_100102657272_100000761597 [0,1,1,0,0,0|2,0,0]=4 988 B9R0.1 CNC(=O)CCCC(C)O 527a_100102657272_100000761597 [0,1,1,0,0,0|2,0,0]=4 989 B9R0.1 CNC(=O)CNCC(=O)O 269956a_100016091260_100000183359 [0,1,1,0,0,0|0,0,2]=4 990 B9R0.1 CNC(=O)CNCC(C)C 2230a_100000210953_100000183359 [0,1,1,0,0,0|2,0,0]=4 991 B9R0.1 CNC(=O)CNCC(C)C 2230a_100000693194_100000210760 [0,1,1,0,0,0|2,0,0]=4 992 B9R0.1 CNC(=O)CNCC(C)C 270004a_100000693194_100000210432 [0,1,1,0,0,0|2,0,0]=4 993 B9R0.1 CNC(=O)CNCC(C)C 34a_100000210953_100000183359 [0,1,1,0,0,0|2,0,0]=4 994 B9R0.1 CNC(=O)CNCC(C)O 2230a_100000210904_100000183359 [0,1,1,0,0,0|1,0,0]=3 995 B9R0.1 CNC(=O)CNCC(C)O 2230a_100000693194_100011218427 [0,1,1,0,0,0|1,0,0]=3 996 B9R0.1 CNC(=O)CNCC(C)O 34a_100000210904_100000183359 [0,1,1,0,0,0|1,0,0]=3 997 B9R0.1 CNC(=O)CNC[C@@H](C)O 2230a_100000693194_100009817552 [0,1,1,0,0,0|1,0,0]=3 998 B9R0.1 CNC(=O)COCC(C)O 34a_100000750040_100011218427 [0,1,1,0,0,0|2,0,0]=4 999 B9R0.1 CNC(=O)COC[C@@H](C)O 34a_100000750040_100009817552 [0,1,1,0,0,0|2,0,0]=4 1000 B9R0.1 CNC(=O)CSCC(C)O 62a_100000183359_100011218427 [0,1,1,0,0,0|2,0,0]=4 1001 B9R0.1 CNC(=O)CSCC(C)O 62a_100011218427_100000183359 [0,1,1,0,0,0|2,0,0]=4 1002 B9R0.1 CNC(=O)CSC[C@@H](C)O 62a_100000183359_100009817552 [0,1,1,0,0,0|2,0,0]=4 1003 B9R0.1 CNC(=O)CSC[C@@H](C)O 62a_100009817552_100000183359 [0,1,1,0,0,0|2,0,0]=4 1004 B9R0.1 CNC(=O)NNCC(C)O 512a_106832991638_200000730056 [0,1,1,0,0,0|2,0,0]=4 1005 B9R0.1 CNC(=O)NNCC(C)O 512a_200000730056_100102657272 [0,1,1,0,0,0|2,0,0]=4 1006 B9R0.1 COC(=O)CNCC(=O)O 269956a_100016091260_100000747449 [0,1,1,0,0,0|0,0,2]=4 1007 B9R0.1 COC(=O)CNCC(C)C 2230a_100000210953_100000747449 [0,1,1,0,0,0|1,0,0]=3 1008 B9R0.1 COC(=O)CNCC(C)C 34a_100000210953_100000747449 [0,1,1,0,0,0|1,0,0]=3 1009 B9R0.1 COC(=O)CNCC(C)O 2230a_100000210904_100000747449 [0,1,1,0,0,0|0,0,0]=2 1010 B9R0.1 COC(=O)CNCC(C)O 34a_100000210904_100000747449 [0,1,1,0,0,0|0,0,0]=2 1011 B9R0.1 COC(=O)CNCC(F)F 34a_100000765723_100000747449 [0,1,1,0,0,0|2,0,0]=4 1012 B9R0.1 COC(=O)COCC(C)Br 34a_100012180447_100000747449 [0,1,1,0,0,0|2,0,0]=4 1013 B9R0.1 COC(=O)COCC(C)C 34a_100000210257_100000747449 [0,1,1,0,0,0|2,0,0]=4 1014 B9R0.1 COC(=O)COCC(C)F 34a_100015925927_100000747449 [0,1,1,0,0,0|2,0,0]=4 1015 B9R0.1 COC(=O)COC[C@@H](C)Cl 34a_100016084084_100000747449 [0,1,1,0,0,0|2,0,0]=4 1016 B9R0.1 COC(=O)COC[C@@H](C)N 34a_100000737577_100000747449 [0,1,1,0,0,0|2,0,0]=4 1017 B9R0.1 COC(=O)CSCC(C)C 62a_100000210624_100000747449 [0,1,1,0,0,0|2,0,0]=4 1018 B9R0.1 COC(=O)CSCC(C)C 62a_100000747449_100000210760 [0,1,1,0,0,0|2,0,0]=4 1019 B9R0.1 COC(=O)CSCC(C)O 62a_100000747449_100011218427 [0,1,1,0,0,0|1,0,0]=3 1020 B9R0.1 COC(=O)CSCC(C)O 62a_100011218427_100000747449 [0,1,1,0,0,0|1,0,0]=3 1021 B9R0.1 COC(=O)CSC[C@@H](C)O 62a_100000747449_100009817552 [0,1,1,0,0,0|1,0,0]=3 1022 B9R0.1 COC(=O)CSC[C@@H](C)O 62a_100009817552_100000747449 [0,1,1,0,0,0|1,0,0]=3 1023 B9R0.1 COC(C)CCCC(=O)[O-] 7a_100000761597_200000210301 [0,1,1,0,0,0|1,0,1]=4 1024 B9R0.1 COC(C)COCC(=O)N 34a_100000690652_100000187820 [0,1,1,0,0,0|2,0,0]=4 1025 B9R0.1 COC(C)COCC(=O)[O-] 34a_100000690652_100020667443 [0,1,1,0,0,0|1,0,1]=4 1026 B9R0.1 COC(C)NOCC(=O)O 269956a_100000106656_100009879195 [0,1,1,0,0,0|2,0,0]=4 1027 B9R0.1 CO[C@H](C)CNCC(=O)N 2230a_100020591295_100000747473 [0,1,1,0,0,0|1,0,0]=3 1028 B9R0.1 CO[C@H](C)CNCC(C)O 2230a_100020591295_100011218427 [0,1,1,0,0,0|1,0,1]=4 1029 B9R0.1 CO[C@H](C)CNC[C@@H](C)O 2230a_100020591295_100009817552 [0,1,1,0,0,0|1,0,1]=4 1030 B9R0.1 C[C@@H](CO)CNCC(=O)N 2230a_100000711301_100000059175 [0,1,1,0,0,0|1,0,0]=3 1031 B9R0.1 C[C@@H](CO)CNCC(=O)O 269956a_100016091260_100000059175 [0,1,1,0,0,0|0,0,0]=2 1032 B9R0.1 C[C@@H](CO)CSCC(=O)N 62a_100000059175_100000747473 [0,1,1,0,0,0|2,0,0]=4 1033 B9R0.1 C[C@@H](CO)CSCC(=O)N 62a_100000747473_100000059175 [0,1,1,0,0,0|2,0,0]=4 1034 B9R0.1 C[C@@H](CO)CSCC(=O)[O-] 62a_100000059175_100020667443 [0,1,1,0,0,0|1,0,1]=4 1035 B9R0.1 C[C@@H](CO)CSCC(=O)[O-] 62a_100020667443_100000059175 [0,1,1,0,0,0|1,0,1]=4 1036 B9R0.1 C[C@@H](O)CNC[C@@H](F)CO 34a_100015665980_100009817552 [0,1,1,0,0,0|1,0,1]=4 1037 B9R0.1 C[C@@H](O)CNC[C@H](O)CO 2230a_100020644852_100009817552 [0,1,1,0,0,0|0,0,2]=4 1038 B9R0.1 C[C@H](CO)NOCC(=O)O 269956a_100000106656_100016084084 [0,1,1,0,0,0|2,0,0]=4 1039 B9R0.1 NC(=O)CNCC(O)CO 2230a_100000711301_100011219619 [0,1,1,0,0,0|1,0,0]=3 1040 B9R0.1 NC(=O)CNC[C@@H](F)CO 34a_100015665980_100000187820 [0,1,1,0,0,0|2,0,0]=4 1041 B9R0.1 NC(=O)CNC[C@@H](O)CF 2230a_100000711301_100015614560 [0,1,1,0,0,0|1,0,0]=3 1042 B9R0.1 NC(=O)CNC[C@@H](O)CO 2230a_100000711301_100009815848 [0,1,1,0,0,0|1,0,0]=3 1043 B9R0.1 NC(=O)CNC[C@H](O)CO 2230a_100020644852_100000747473 [0,1,1,0,0,0|1,0,0]=3 1044 B9R0.1 NC(=O)CSCC(O)CO 62a_100000747473_100011219619 [0,1,1,0,0,0|2,0,0]=4 1045 B9R0.1 NC(=O)CSCC(O)CO 62a_100011219619_100000747473 [0,1,1,0,0,0|2,0,0]=4 1046 B9R0.1 NC(=O)CSC[C@@H](O)CF 62a_100000747473_100015614560 [0,1,1,0,0,0|2,0,0]=4 1047 B9R0.1 NC(=O)CSC[C@@H](O)CF 62a_100015614560_100000747473 [0,1,1,0,0,0|2,0,0]=4 1048 B9R0.1 NC(=O)CSC[C@@H](O)CO 62a_100000747473_100009815848 [0,1,1,0,0,0|2,0,0]=4 1049 B9R0.1 NC(=O)CSC[C@@H](O)CO 62a_100009815848_100000747473 [0,1,1,0,0,0|2,0,0]=4 1050 B9R0.1 O=C(O)CNCC(O)CO 269956a_100016091260_100011219619 [0,1,1,0,0,0|0,0,0]=2 1051 B9R0.1 O=C(O)CNC[C@@H](O)CF 269956a_100016091260_100015614560 [0,1,1,0,0,0|0,0,0]=2 1052 B9R0.1 O=C(O)CNC[C@@H](O)CO 269956a_100016091260_100009815848 [0,1,1,0,0,0|0,0,0]=2 1053 B9R0.1 O=C([O-])CNC[C@@H](F)CO 34a_100015665980_100020667443 [0,1,1,0,0,0|1,0,1]=4 1054 B9R0.1 O=C([O-])CSCC(O)CO 62a_100011219619_100020667443 [0,1,1,0,0,0|1,0,1]=4 1055 B9R0.1 O=C([O-])CSCC(O)CO 62a_100020667443_100011219619 [0,1,1,0,0,0|1,0,1]=4 1056 B9R0.1 O=C([O-])CSC[C@@H](O)CF 62a_100015614560_100020667443 [0,1,1,0,0,0|1,0,1]=4 1057 B9R0.1 O=C([O-])CSC[C@@H](O)CF 62a_100020667443_100015614560 [0,1,1,0,0,0|1,0,1]=4 1058 B9R0.1 O=C([O-])CSC[C@@H](O)CO 62a_100009815848_100020667443 [0,1,1,0,0,0|1,0,1]=4 1059 B9R0.1 O=C([O-])CSC[C@@H](O)CO 62a_100020667443_100009815848 [0,1,1,0,0,0|1,0,1]=4 1060 B9R0.53 C=C(C)CN(C)CC(=O)O 269956a_100000746989_100000748629 [0,1,1,0,0,0|1,0,1]=4 1061 B9R0.53 C=C(C)CN(C)CC(C)O 2230a_100000225649_100011218427 [0,1,1,0,0,0|2,0,0]=4 1062 B9R0.53 C=C(C)CN(C)CC(C)O 2230a_100000227577_100000748629 [0,1,1,0,0,0|2,0,0]=4 1063 B9R0.53 C=C(C)CN(C)CC(C)O 269982a_100000225649_100011218427 [0,1,1,0,0,0|2,0,0]=4 1064 B9R0.53 C=C(C)CN(C)CC(C)O 269982a_100000227577_100000748629 [0,1,1,0,0,0|2,0,0]=4 1065 B9R0.53 C=C(C)CN(C)C[C@@H](C)O 2230a_100000225649_100009817552 [0,1,1,0,0,0|2,0,0]=4 1066 B9R0.53 C=C(C)CN(C)C[C@@H](C)O 269982a_100000225649_100009817552 [0,1,1,0,0,0|2,0,0]=4 1067 B9R0.53 C=C(F)CN(C)CC(C)O 2230a_100000227577_100009893438 [0,1,1,0,0,0|2,0,0]=4 1068 B9R0.53 C=C(F)CN(C)CC(C)O 269982a_100000227577_100009893438 [0,1,1,0,0,0|2,0,0]=4 1069 B9R0.53 CC(C)CN(C)CC(=O)N 2230a_100000739694_100000210760 [0,1,1,0,0,0|2,0,0]=4 1070 B9R0.53 CC(C)CN(C)CC(=O)N 2230a_100000747067_100000747473 [0,1,1,0,0,0|2,0,0]=4 1071 B9R0.53 CC(C)CN(C)CC(=O)N 269982a_100000747067_100000187820 [0,1,1,0,0,0|2,0,0]=4 1072 B9R0.53 CC(C)CN(C)CC(=O)N 270004a_100000739694_100000210432 [0,1,1,0,0,0|2,0,0]=4 1073 B9R0.53 CC(C)CN(C)CC(=O)O 269956a_100000746989_100000210760 [0,1,1,0,0,0|1,0,0]=3 1074 B9R0.53 CC(C)CN(C)CC(=O)[O-] 269982a_100000747067_100020667443 [0,1,1,0,0,0|1,0,1]=4 1075 B9R0.53 CC(O)CC(=O)CC(=O)N 1458a_100134613110_100011218427 [0,1,1,0,0,0|2,0,0]=4 1076 B9R0.53 CC(O)CN(C)CC(=O)N 2230a_100000227577_100000747473 [0,1,1,0,0,0|1,0,0]=3 1077 B9R0.53 CC(O)CN(C)CC(=O)N 2230a_100000739694_100011218427 [0,1,1,0,0,0|1,0,0]=3 1078 B9R0.53 CC(O)CN(C)CC(=O)N 269982a_100000227577_100000187820 [0,1,1,0,0,0|1,0,0]=3 1079 B9R0.53 CC(O)CN(C)CC(=O)O 269956a_100000746989_100011218427 [0,1,1,0,0,0|0,0,0]=2 1080 B9R0.53 CC(O)CN(C)CC(=O)[O-] 269982a_100000227577_100020667443 [0,1,1,0,0,0|0,0,1]=3 1081 B9R0.53 CC(O)CN(C)CC(C)O 2230a_100000227577_100011218427 [0,1,1,0,0,0|1,0,1]=4 1082 B9R0.53 CC(O)CN(C)CC(C)O 2230a_100011218400_200000210301 [0,1,1,0,0,0|1,0,1]=4 1083 B9R0.53 CC(O)CN(C)CC(C)O 269982a_100000227577_100011218427 [0,1,1,0,0,0|1,0,1]=4 1084 B9R0.53 CC(O)CN(C)CC(C)O 269982a_100011218400_200000210301 [0,1,1,0,0,0|1,0,1]=4 1085 B9R0.53 CC(O)CN(C)C[C@@H](C)O 2230a_100000227577_100009817552 [0,1,1,0,0,0|1,0,1]=4 1086 B9R0.53 CC(O)CN(C)C[C@@H](C)O 269982a_100000227577_100009817552 [0,1,1,0,0,0|1,0,1]=4 1087 B9R0.53 CC(O)CN(C)C[N+](=O)[O-] 269982a_100000227577_100000761209 [0,1,1,0,0,0|1,0,1]=4 1088 B9R0.53 CC(O)CN([13CH3])CC(C)O 2230a_100011218400_200025704644 [0,1,1,0,0,0|1,0,1]=4 1089 B9R0.53 CC(O)CN([13CH3])CC(C)O 269982a_100011218400_200025704644 [0,1,1,0,0,0|1,0,1]=4 1090 B9R0.53 CN(CC(=O)O)CC(F)F 269956a_100000746989_100011934356 [0,1,1,0,0,0|2,0,0]=4 1091 B9R0.53 C[C@@H](O)CC(=O)CC(=O)N 1458a_100011933948_100000187820 [0,1,1,0,0,0|2,0,0]=4 1092 B9R0.53 C[C@@H](O)CC(=O)CC(=O)[O-] 1458a_100011933948_100020667443 [0,1,1,0,0,0|1,0,1]=4 1093 B9R0.53 C[C@@H](O)CN(C)CC(=O)N 2230a_100000739694_100009817552 [0,1,1,0,0,0|1,0,0]=3 1094 B9R0.53 C[C@@H](O)CN(C)CC(=O)O 269956a_100000746989_100009817552 [0,1,1,0,0,0|0,0,0]=2 1095 B9R0.56 C=C(C)CNCC(C)(C)O 2230a_100000751335_100000748629 [0,1,1,0,0,0|2,0,0]=4 1096 B9R0.56 C=C(F)CNCC(C)(C)O 2230a_100000751335_100009893438 [0,1,1,0,0,0|2,0,0]=4 1097 B9R0.56 CC(=O)COCC(C)(C)O 34a_100000211253_100000764493 [0,1,1,0,0,0|2,0,0]=4 1098 B9R0.56 CC(C)(C)CNCC(=O)N 2230a_100000743828_100000747473 [0,1,1,0,0,0|2,0,0]=4 1099 B9R0.56 CC(C)(C)CNCC(=O)O 269956a_100016091260_100011219605 [0,1,1,0,0,0|1,0,0]=3 1100 B9R0.56 CC(C)(F)CNCC(=O)N 2230a_100020643315_100000747473 [0,1,1,0,0,0|2,0,0]=4 1101 B9R0.56 CC(C)(F)CNCC(=O)O 269956a_100016091260_100011997219 [0,1,1,0,0,0|1,0,0]=3 1102 B9R0.56 CC(C)(O)CNCC(=O)N 2230a_100000751335_100000747473 [0,1,1,0,0,0|1,0,0]=3 1103 B9R0.56 CC(C)(O)CNCC(=O)O 269956a_100016091260_100000764493 [0,1,1,0,0,0|0,0,0]=2 1104 B9R0.56 CC(C)(O)CSCC(=O)N 62a_100000747473_100000764493 [0,1,1,0,0,0|2,0,0]=4 1105 B9R0.56 CC(C)(O)CSCC(=O)N 62a_100000764493_100000747473 [0,1,1,0,0,0|2,0,0]=4 1106 B9R0.56 CC(C)(O)CSCC(=O)[O-] 62a_100000764493_100020667443 [0,1,1,0,0,0|1,0,1]=4 1107 B9R0.56 CC(C)(O)CSCC(=O)[O-] 62a_100020667443_100000764493 [0,1,1,0,0,0|1,0,1]=4 1108 B9R0.56 CC(O)CNCC(C)(C)O 2230a_100000751335_100011218427 [0,1,1,0,0,0|1,0,1]=4 1109 B9R0.56 CC(O)CNCC(C)(C)O 34a_100000210904_100000764493 [0,1,1,0,0,0|1,0,1]=4 1110 B9R0.56 CC(O)CNCS(=O)(=O)[O-] 34a_100000210904_100009817235 [0,1,1,0,0,0|1,0,1]=4 1111 B9R0.56 C[C@@H](O)CNCC(C)(C)O 2230a_100000751335_100009817552 [0,1,1,0,0,0|1,0,1]=4 1112 B9R0.56 C[N+](C)(C)CNCC(=O)O 269956a_100016091260_200000036245 [0,1,1,0,0,0|2,0,0]=4 1113 B9R0.56 C[Si](C)(C)CNCC(=O)O 269956a_100016091260_100000037933 [0,1,1,0,0,0|1,1,0]=4 1114 B9R0.56 O=C(O)CNCC(F)(F)F 269956a_100016091260_100000763148 [0,1,1,0,0,0|2,0,0]=4 1115 B9R1.7 COC[C@@H]1C[C@@H](CN1)F 34a_100015204000_200000210301 [1,1,0,0,0,0|1,0,1]=4 1116 B9R1.7 O=CCN1CCC(C1)O 2230a_100011215560_200015260668 [1,1,0,0,0,0|2,0,0]=4 1117 B9R1.7 O=CCN1CCC(C1)O 269982a_100011215560_200015260668 [1,1,0,0,0,0|2,0,0]=4 1118 B9R1.7 [13CH3]OC[C@@H]1C[C@@H](CN1)F 34a_100015204000_200025704644 [1,1,0,0,0,0|1,0,1]=4 1119 B9R1.22 CN1C[C@@H](C[C@H]1CO)O 2230a_100000707816_200000210301 [1,1,0,0,0,0|0,0,1]=3 1120 B9R1.22 CN1C[C@@H](C[C@H]1CO)O 269982a_100000707816_200000210301 [1,1,0,0,0,0|0,0,1]=3 1121 B9R1.22 CN1C[C@H](C[C@H]1CO)F 2230a_100015204000_200000210301 [1,1,0,0,0,0|1,0,1]=4 1122 B9R1.22 CN1C[C@H](C[C@H]1CO)F 269982a_100015204000_200000210301 [1,1,0,0,0,0|1,0,1]=4 1123 B9R1.22 CN1C[C@H](C[C@H]1CO)F 34a_100015204000_200000210301 [1,1,0,0,0,0|1,0,1]=4 1124 B9R1.22 [13CH3]N1C[C@@H](C[C@H]1CO)O 2230a_100000707816_200025704644 [1,1,0,0,0,0|0,0,1]=3 1125 B9R1.22 [13CH3]N1C[C@@H](C[C@H]1CO)O 269982a_100000707816_200025704644 [1,1,0,0,0,0|0,0,1]=3 1126 B9R1.22 [13CH3]N1C[C@H](C[C@H]1CO)F 2230a_100015204000_200025704644 [1,1,0,0,0,0|1,0,1]=4 1127 B9R1.22 [13CH3]N1C[C@H](C[C@H]1CO)F 269982a_100015204000_200025704644 [1,1,0,0,0,0|1,0,1]=4 1128 B9R1.22 [13CH3]N1C[C@H](C[C@H]1CO)F 34a_100015204000_200025704644 [1,1,0,0,0,0|1,0,1]=4 1129 B9R1.11 C#CC(=O)C1CCCC1 1458a_100000211873_100000179811 [1,1,0,0,0,0|2,0,0]=4 1130 B9R1.11 C=CC(=O)C1CCCC1 1458a_100000185746_100000179811 [1,1,0,0,0,0|2,0,0]=4 1131 B9R1.11 CCC(=O)C1CCCC1 1458a_100000210414_100000179811 [1,1,0,0,0,0|2,0,0]=4 1132 B9R1.11 CCC(=O)C1CCCC1 1458a_100000210718_100000210202 [1,1,0,0,0,0|2,0,0]=4 1133 B9R1.11 CCC(=O)C1CCCS1 1458a_100012002731_100000210202 [1,1,0,0,0,0|2,0,0]=4 1134 B9R1.11 CCC(=O)[C@@H]1CCCO1 1458a_100000686382_100000210202 [1,1,0,0,0,0|2,0,0]=4 1135 B9R1.11 CNC(=O)C1CCCC1 11a_106832991635_100000210718 [1,1,0,0,0,0|2,0,0]=4 1136 B9R1.11 CNC(=O)C1CCCC1 1626a_100102657272_100000210718 [1,1,0,0,0,0|2,0,0]=4 1137 B9R1.11 CNC(=O)C1CCCC1 240690a_100102657272_100000210718 [1,1,0,0,0,0|2,0,0]=4 1138 B9R1.11 CNC(=O)C1CCCC1 527a_100102657272_100000210718 [1,1,0,0,0,0|2,0,0]=4 1139 B9R1.11 CNC(=O)C1CCCS1 11a_106832991635_100012002731 [1,1,0,0,0,0|2,0,0]=4 1140 B9R1.11 CNC(=O)C1CCCS1 1626a_100102657272_100012002731 [1,1,0,0,0,0|2,0,0]=4 1141 B9R1.11 CNC(=O)C1CCCS1 240690a_100102657272_100012002731 [1,1,0,0,0,0|2,0,0]=4 1142 B9R1.11 CNC(=O)C1CCCS1 527a_100102657272_100012002731 [1,1,0,0,0,0|2,0,0]=4 1143 B9R1.11 CNC(=O)[C@@H]1CCCO1 11a_106832991635_100000686382 [1,1,0,0,0,0|2,0,0]=4 1144 B9R1.11 CNC(=O)[C@@H]1CCCO1 1626a_100102657272_100000686382 [1,1,0,0,0,0|2,0,0]=4 1145 B9R1.11 CNC(=O)[C@@H]1CCCO1 240690a_100102657272_100000686382 [1,1,0,0,0,0|2,0,0]=4 1146 B9R1.11 CNC(=O)[C@@H]1CCCO1 527a_100102657272_100000686382 [1,1,0,0,0,0|2,0,0]=4 1147 B9R1.11 O=C(CF)C1CCCC1 1458a_100000210718_100015361967 [1,1,0,0,0,0|2,0,0]=4 1148 B9R1.11 O=C(CF)C1CCCS1 1458a_100012002731_100015361967 [1,1,0,0,0,0|2,0,0]=4 1149 B9R1.11 O=C(CF)[C@@H]1CCCO1 1458a_100000686382_100015361967 [1,1,0,0,0,0|2,0,0]=4 1150 B9R1.11 O=C(CO)C1CCCC1 1458a_100000210174_100000179811 [1,1,0,0,0,0|1,0,0]=3 1151 B9R1.11 O=C(CO)C1CCOC1 1458a_100000210174_100000690089 [1,1,0,0,0,0|2,0,0]=4 1152 B9R1.11 O=C(CO)N1CCCC1 240690a_100000188435_100000210174 [1,1,0,0,0,0|2,0,0]=4 1153 B9R1.11 O=C(CO)N1CCCC1 527a_100000188435_100000210174 [1,1,0,0,0,0|2,0,0]=4 1154 B9R1.41 CC(=O)C1CCCC1=O 1458a_100000070787_100000211823 [1,1,0,0,0,0|2,0,0]=4 1155 B9R1.41 CC(=O)C1CCCC1C 1458a_100000690547_200000210301 [1,1,0,0,0,0|2,0,0]=4 1156 B9R1.41 CC(=O)[C@@H]1CCCN1C 1458a_100009816429_200000210301 [1,1,0,0,0,0|1,0,0]=3 1157 B9R1.41 CC1CCCC1C(=O)[13CH3] 1458a_100000690547_200025704644 [1,1,0,0,0,0|2,0,0]=4 1158 B9R1.41 CN1CC=C[C@H]1C(=O)O 269956a_100000057196_200000210301 [1,1,0,0,0,0|0,0,2]=4 1159 B9R1.41 CN1CCC[C@H]1C(=O)N 2230a_100000003125_200000210301 [1,1,0,0,0,0|1,0,0]=3 1160 B9R1.41 CN1CCC[C@H]1C(=O)O 269956a_100000743916_200000210301 [1,1,0,0,0,0|0,0,0]=2 1161 B9R1.41 CN1CCC[C@H]1C(=O)[13CH3] 1458a_100009816429_200025704644 [1,1,0,0,0,0|1,0,0]=3 1162 B9R1.41 CN1CCSC1C(=O)O 269956a_100000035718_200000210301 [1,1,0,0,0,0|1,0,0]=3 1163 B9R1.41 CN1CSC[C@H]1C(=O)O 269956a_100000743924_200000210301 [1,1,0,0,0,0|1,0,0]=3 1164 B9R1.41 [13CH3]N1CC=C[C@H]1C(=O)O 269956a_100000057196_200025704644 [1,1,0,0,0,0|0,0,2]=4 1165 B9R1.41 [13CH3]N1CCC[C@H]1C(=O)N 2230a_100000003125_200025704644 [1,1,0,0,0,0|1,0,0]=3 1166 B9R1.41 [13CH3]N1CCC[C@H]1C(=O)O 269956a_100000743916_200025704644 [1,1,0,0,0,0|0,0,0]=2 1167 B9R1.41 [13CH3]N1CCSC1C(=O)O 269956a_100000035718_200025704644 [1,1,0,0,0,0|1,0,0]=3 1168 B9R1.41 [13CH3]N1CSC[C@H]1C(=O)O 269956a_100000743924_200025704644 [1,1,0,0,0,0|1,0,0]=3 1169 B9R1.163 CC(=O)C1(CCCC1)C 1458a_100000239728_200000210301 [1,1,0,0,0,0|2,0,0]=4 1170 B9R1.163 CC(=O)C1(CCCC1)O 1458a_100000242637_200000210301 [1,1,0,0,0,0|2,0,0]=4 1171 B9R1.163 CC(=O)C1(CCCO1)C 1458a_100000684770_200000210301 [1,1,0,0,0,0|2,0,0]=4 1172 B9R1.163 CC1(CCCC1)C(=O)[13CH3] 1458a_100000239728_200025704644 [1,1,0,0,0,0|2,0,0]=4 1173 B9R1.163 CC1(CCCO1)C(=O)[13CH3] 1458a_100000684770_200025704644 [1,1,0,0,0,0|2,0,0]=4 1174 B9R1.163 [13CH3]C(=O)C1(CCCC1)O 1458a_100000242637_200025704644 [1,1,0,0,0,0|2,0,0]=4 1175 B9R1.55 CC(=O)N1C[C@@H]([C@@H]1C)O 11a_206633788156_100015343762 [0,1,0,0,1,0|2,0,0]=4 1176 B9R1.55 CC(=O)N1C[C@@H]([C@@H]1C)O 240690a_206633788156_100015343762 [0,1,0,0,1,0|2,0,0]=4 1177 B9R1.55 CC(=O)N1C[C@@H]([C@@H]1C)O 527a_206633788156_100103153847 [0,1,0,0,1,0|2,0,0]=4 1178 B9R1.82 C=CC(=O)N1CC(C1)O 240690a_100000749847_200121576911 [0,1,0,0,1,0|2,0,0]=4 1179 B9R1.82 CC1CC(C1)C(=O)CF 1458a_100000686124_100015361967 [0,1,0,0,1,0|2,0,0]=4 1180 B9R1.82 CC1CN(C1)C(=O)CO 240690a_100000702820_100000210174 [0,1,0,0,1,0|2,0,0]=4 1181 B9R1.82 CC1CN(C1)C(=O)CO 527a_100000702820_100000210174 [0,1,0,0,1,0|2,0,0]=4 1182 B9R1.82 CCC(=O)C1CC(C1)C 1458a_100000686124_100000210202 [0,1,0,0,1,0|2,0,0]=4 1183 B9R1.82 CCC(=O)C1CC(C1)F 1458a_100000062598_100000210202 [0,1,0,0,1,0|2,0,0]=4 1184 B9R1.82 CCC(=O)N1CC(C1)O 11a_100000749847_100000210414 [0,1,0,0,1,0|2,0,0]=4 1185 B9R1.82 CCC(=O)N1CC(C1)O 240690a_100000749847_100000210414 [0,1,0,0,1,0|2,0,0]=4 1186 B9R1.82 CCC(=O)N1CC(C1)O 527a_100000749847_100000210414 [0,1,0,0,1,0|2,0,0]=4 1187 B9R1.82 CCC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_100000210202 [0,1,0,0,1,0|1,0,0]=3 1188 B9R1.82 CNC(=O)C1CC(C1)C 11a_106832991635_100000686124 [0,1,0,0,1,0|2,0,0]=4 1189 B9R1.82 CNC(=O)C1CC(C1)C 1626a_100102657272_100000686124 [0,1,0,0,1,0|2,0,0]=4 1190 B9R1.82 CNC(=O)C1CC(C1)C 240690a_100102657272_100000686124 [0,1,0,0,1,0|2,0,0]=4 1191 B9R1.82 CNC(=O)C1CC(C1)C 527a_100102657272_100000686124 [0,1,0,0,1,0|2,0,0]=4 1192 B9R1.82 CNC(=O)C1CC(C1)F 11a_106832991635_100000062598 [0,1,0,0,1,0|2,0,0]=4 1193 B9R1.82 CNC(=O)C1CC(C1)F 1626a_100102657272_100000062598 [0,1,0,0,1,0|2,0,0]=4 1194 B9R1.82 CNC(=O)C1CC(C1)F 240690a_100102657272_100000062598 [0,1,0,0,1,0|2,0,0]=4 1195 B9R1.82 CNC(=O)C1CC(C1)F 527a_100102657272_100000062598 [0,1,0,0,1,0|2,0,0]=4 1196 B9R1.82 CNC(=O)N1CC(C1)O 2708a_100102657272_100000749847 [0,1,0,0,1,0|2,0,0]=4 1197 B9R1.82 CNC(=O)N1CC(C1)O 273464a_100102657272_100000749847 [0,1,0,0,1,0|2,0,0]=4 1198 B9R1.82 CNC(=O)[C@H]1C[C@H](C1)O 240690a_100102657272_100015266633 [0,1,0,0,1,0|1,0,0]=3 1199 B9R1.82 CNC(=O)[C@H]1C[C@H](C1)O 527a_100102657272_100015266633 [0,1,0,0,1,0|1,0,0]=3 1200 B9R1.82 COC(=O)C1CN(C1)C 269982a_100015188540_200000210301 [0,1,0,0,1,0|2,0,0]=4 1201 B9R1.82 COC(=O)C1CN(C1)[13CH3] 269982a_100015188540_200025704644 [0,1,0,0,1,0|2,0,0]=4 1202 B9R1.82 O=C(CF)C1CC(C1)F 1458a_100000062598_100015361967 [0,1,0,0,1,0|2,0,0]=4 1203 B9R1.82 O=C(CF)[C@H]1C[C@H](C1)O 1458a_100015266633_100015361967 [0,1,0,0,1,0|1,0,0]=3 1204 B9R1.82 O=C(CO)N1CC(C1)F 240690a_100000690557_100000210174 [0,1,0,0,1,0|2,0,0]=4 1205 B9R1.82 O=C(CO)N1CC(C1)F 527a_100000690557_100000210174 [0,1,0,0,1,0|2,0,0]=4 1206 B9R1.82 O=C(CO)N1CC(C1)O 240690a_100000749847_100000210174 [0,1,0,0,1,0|1,0,0]=3 1207 B9R1.82 O=C(CO)N1CC(C1)O 527a_100000749847_100000210174 [0,1,0,0,1,0|1,0,0]=3 1208 B9R1.95 CC(=O)C1CC(C1)CO 1458a_206645079618_200000210301 [0,1,0,0,1,0|1,0,0]=3 1209 B9R1.95 CC(=O)N1CC(C1)CO 240690a_100016987283_100015343762 [0,1,0,0,1,0|2,0,0]=4 1210 B9R1.95 CC(=O)N1CC(C1)CO 527a_100016987283_100103153847 [0,1,0,0,1,0|2,0,0]=4 1211 B9R1.95 CN[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_200000210301 [0,1,0,0,1,0|1,0,0]=3 1212 B9R1.95 COC1CC(C1)C(=O)C 1458a_100011999411_200000210301 [0,1,0,0,1,0|1,0,0]=3 1213 B9R1.95 COC1CC(C1)C(=O)[13CH3] 1458a_100011999411_200025704644 [0,1,0,0,1,0|1,0,0]=3 1214 B9R1.95 COC1CN(C1)C(=O)C 11a_100000755009_100015343762 [0,1,0,0,1,0|2,0,0]=4 1215 B9R1.95 COC1CN(C1)C(=O)C 1626a_100000755009_100015343762 [0,1,0,0,1,0|2,0,0]=4 1216 B9R1.95 COC1CN(C1)C(=O)C 240690a_100000755009_100015343762 [0,1,0,0,1,0|2,0,0]=4 1217 B9R1.95 COC1CN(C1)C(=O)C 527a_100000755009_100103153847 [0,1,0,0,1,0|2,0,0]=4 1218 B9R1.95 [13CH3]C(=O)C1CC(C1)CO 1458a_206645079618_200025704644 [0,1,0,0,1,0|1,0,0]=3 1219 B9R1.95 [13CH3]N[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_200025704644 [0,1,0,0,1,0|1,0,0]=3 1220 B9R1.164 CC(=O)C1CC(C1)(C)C 1458a_100000695498_200000210301 [0,1,0,0,1,0|2,0,0]=4 1221 B9R1.164 CC(=O)C1CC(C1)(F)F 1458a_100000030993_200000210301 [0,1,0,0,1,0|2,0,0]=4 1222 B9R1.164 CC(=O)C1CC(C1)(F)F 1458a_100000070787_100010741680 [0,1,0,0,1,0|2,0,0]=4 1223 B9R1.164 CC(=O)N1CC(C1)(C)O 11a_100000718560_100015343762 [0,1,0,0,1,0|2,0,0]=4 1224 B9R1.164 CC(=O)N1CC(C1)(C)O 240690a_100000718560_100015343762 [0,1,0,0,1,0|2,0,0]=4 1225 B9R1.164 CC(=O)N1CC(C1)(C)O 527a_100000718560_100103153847 [0,1,0,0,1,0|2,0,0]=4 1226 B9R1.164 CC(=O)[C@H]1C[C@@](C1)(C)O 1458a_100010742821_200000210301 [0,1,0,0,1,0|1,0,0]=3 1227 B9R1.164 CC1(CC(C1)C(=O)[13CH3])C 1458a_100000695498_200025704644 [0,1,0,0,1,0|2,0,0]=4 1228 B9R1.164 C[C@@]1(C[C@H](C1)C(=O)[13CH3])O 1458a_100010742821_200025704644 [0,1,0,0,1,0|1,0,0]=3 1229 B9R1.164 [13CH3]C(=O)C1CC(C1)(F)F 1458a_100000030993_200025704644 [0,1,0,0,1,0|2,0,0]=4 1230 B11R1.3 CC(=O)C1CCC(CC1)CO 1458a_100011217856_200000210301 [0,1,0,0,0,1|2,0,0]=4 1231 B11R1.3 CN[C@H]1CC[C@H](CC1)C(=O)O 269956a_100009815960_200000210301 [0,1,0,0,0,1|2,0,0]=4 1232 B11R1.3 COC1CCC(CC1)C(=O)C 1458a_100011215563_200000210301 [0,1,0,0,0,1|2,0,0]=4 1233 B11R1.3 COC1CCC(CC1)C(=O)[13CH3] 1458a_100011215563_200025704644 [0,1,0,0,0,1|2,0,0]=4 1234 B11R1.3 [13CH3]C(=O)C1CCC(CC1)CO 1458a_100011217856_200025704644 [0,1,0,0,0,1|2,0,0]=4 1235 B11R1.3 [13CH3]N[C@H]1CC[C@H](CC1)C(=O)O 269956a_100009815960_200025704644 [0,1,0,0,0,1|2,0,0]=4 1236 B11R1.22 CC1CCC(CC1)C(=O)CO 1458a_100000210174_200011216234 [0,1,0,0,0,1|2,0,0]=4 1237 B11R1.22 CCC(=O)C1CCC(CC1)O 1458a_100000743365_100000210202 [0,1,0,0,0,1|2,0,0]=4 1238 B11R1.22 CNC(=O)C1CCC(CC1)O 1626a_100102657272_100000743365 [0,1,0,0,0,1|2,0,0]=4 1239 B11R1.22 CNC(=O)C1CCC(CC1)O 240690a_100102657272_100000743365 [0,1,0,0,0,1|2,0,0]=4 1240 B11R1.22 CNC(=O)C1CCC(CC1)O 527a_100102657272_100000743365 [0,1,0,0,0,1|2,0,0]=4 1241 B11R1.22 O=C(CF)C1CCC(CC1)O 1458a_100000743365_100015361967 [0,1,0,0,0,1|2,0,0]=4 1242 B11R1.22 O=C(CO)N1CCC(CC1)O 240690a_100025773856_100000210174 [0,1,0,0,0,1|2,0,0]=4 1243 B11R1.22 O=C(CO)N1CCC(CC1)O 527a_100025773856_100000210174 [0,1,0,0,0,1|2,0,0]=4 1244 B11R1.166 CN1CC(CCC1C(=O)O)O 269956a_100000089875_200000210301 [0,1,0,0,0,1|0,0,0]=2 1245 B11R1.166 [13CH3]N1CC(CCC1C(=O)O)O 269956a_100000089875_200025704644 [0,1,0,0,0,1|0,0,0]=2 1246 B11R1.39 C=CC(=O)N[C@H]1CC[C@H](C1)O 1626a_100015195300_100000185746 [0,1,0,0,0,1|2,0,0]=4 1247 B11R1.39 C=CC(=O)N[C@H]1CC[C@H](C1)O 240690a_100015195300_200121576911 [0,1,0,0,0,1|2,0,0]=4 1248 B11R1.39 CCC(=O)N[C@H]1CC[C@H](C1)O 1626a_100015195300_100000210414 [0,1,0,0,0,1|2,0,0]=4 1249 B11R1.39 CCC(=O)N[C@H]1CC[C@H](C1)O 240690a_100015195300_100000210414 [0,1,0,0,0,1|2,0,0]=4 1250 B11R1.39 CNC(=O)N[C@H]1CC[C@H](C1)O 2708a_100015195300_106832991635 [0,1,0,0,0,1|2,0,0]=4 1251 B11R1.39 CNC(=O)N[C@H]1CC[C@H](C1)O 2708a_100102657272_100015195300 [0,1,0,0,0,1|2,0,0]=4 1252 B11R1.39 CNC(=O)N[C@H]1CC[C@H](C1)O 273464a_100015195300_100102657272 [0,1,0,0,0,1|2,0,0]=4 1253 B11R1.39 CNC(=O)N[C@H]1CC[C@H](C1)O 273464a_100102657272_100015195300 [0,1,0,0,0,1|2,0,0]=4 1254 B11R1.39 CNC(=O)N[C@H]1CC[C@H](C1)O 512a_100015195300_100102657272 [0,1,0,0,0,1|2,0,0]=4 1255 B11R1.39 COC(=O)CN1CCC(C1)O 2230a_100011215560_100000747449 [0,1,0,0,0,1|2,0,0]=4 1256 B11R1.39 COC(=O)CN1CCC(C1)O 269982a_100011215560_100000747449 [0,1,0,0,0,1|2,0,0]=4 1257 B11R1.39 O=C(CO)N[C@H]1CC[C@H](C1)O 240690a_100015195300_100000210174 [0,1,0,0,0,1|1,0,0]=3 1258 B11R1.23 CCC(=O)C1CCCC(C1)O 1458a_100000707227_100000210202 [0,1,0,0,0,1|2,0,0]=4 1259 B11R1.23 CNC(=O)C1CCCC(C1)O 1626a_100102657272_100000707227 [0,1,0,0,0,1|2,0,0]=4 1260 B11R1.23 CNC(=O)C1CCCC(C1)O 240690a_100102657272_100000707227 [0,1,0,0,0,1|2,0,0]=4 1261 B11R1.23 O=C(CF)C1CCCC(C1)O 1458a_100000707227_100015361967 [0,1,0,0,0,1|2,0,0]=4 1262 B11R1.23 O=C(CO)N1CCCC(C1)O 240690a_100000211013_100000210174 [0,1,0,0,0,1|2,0,0]=4 1263 B11R1.23 O=C(CO)N1CCCC(C1)O 527a_100000211013_100000210174 [0,1,0,0,0,1|2,0,0]=4 1264 B11R1.23 O=C(CO)N1CCOC(C1)O 240690a_100000688207_100000210174 [0,1,0,0,0,1|2,0,0]=4 1265 B11R1.23 O=C(CO)N1CCOC(C1)O 527a_100000688207_100000210174 [0,1,0,0,0,1|2,0,0]=4 1266 B11R1.167 CN1CCN(C(C1)C(=O)O)C 269956a_100020626280_200000210301 [0,1,0,0,0,1|2,0,0]=4 1267 B11R1.167 CN1CCN(C(C1)C(=O)O)[13CH3] 269956a_100020626280_200025704644 [0,1,0,0,0,1|2,0,0]=4 1268 B11R1.167 C[C@@H]1CCN([C@H](C1)C(=O)O)C 269956a_100009817619_200000210301 [0,1,0,0,0,1|1,0,0]=3 1269 B11R1.167 C[C@@H]1CCN([C@H](C1)C(=O)O)[13CH3] 269956a_100009817619_200025704644 [0,1,0,0,0,1|1,0,0]=3 1270 B11R1.266 CNC1CCCC(C1)C(=O)O 269956a_100011216634_200000210301 [0,1,0,0,0,1|2,0,0]=4 1271 B11R1.266 COC1CCCC(C1)C(=O)C 1458a_100011215561_200000210301 [0,1,0,0,0,1|2,0,0]=4 1272 B11R1.266 COC1CCCC(C1)C(=O)[13CH3] 1458a_100011215561_200025704644 [0,1,0,0,0,1|2,0,0]=4 1273 B11R1.266 [13CH3]NC1CCCC(C1)C(=O)O 269956a_100011216634_200025704644 [0,1,0,0,0,1|2,0,0]=4 1274 B11R1.15 C#CCC(=O)C1CCC(C1)O 1458a_100000688591_100000184674 [0,2,0,0,0,0|2,0,0]=4 1275 B11R1.15 C=CCC(=O)C1CCC(C1)O 1458a_100000688591_100000210623 [0,2,0,0,0,0|2,0,0]=4 1276 B11R1.15 CCCC(=O)C1CCC(C1)O 1458a_100000688591_100000210303 [0,2,0,0,0,0|2,0,0]=4 1277 B11R1.15 CCNC(=O)C1CCC(C1)O 240690a_100015525214_100000688591 [0,2,0,0,0,0|2,0,0]=4 1278 B11R1.15 CNNC(=O)C1CCC(C1)O 22a_100016993582_100000688591 [0,2,0,0,0,0|2,0,0]=4 1279 B11R1.15 COCC(=O)N1CCC(C1)O 240690a_100011215560_100000210968 [0,2,0,0,0,0|2,0,0]=4 1280 B11R1.15 COCC(=O)N1CCC(C1)O 527a_100011215560_100000210968 [0,2,0,0,0,0|2,0,0]=4 1281 B11R1.15 N#CCC(=O)C1CCC(C1)O 1458a_100000688591_100011214920 [0,2,0,0,0,0|2,0,0]=4 1282 B11R1.15 O=C(CCF)C1CCC(C1)O 1458a_100000688591_100011217306 [0,2,0,0,0,0|2,0,0]=4 1283 B11R1.15 O=C(CCO)C1CCC(C1)O 1458a_100000688591_100000211926 [0,2,0,0,0,0|1,0,0]=3 1284 B11R1.15 O=C(CCO)N1CCC(C1)O 240690a_100011215560_100011216618 [0,2,0,0,0,0|2,0,0]=4 1285 B11R1.44 COC(=O)C1CCC(C1)OC 34a_100010257243_200000210301 [0,2,0,0,0,0|1,0,0]=3 1286 B11R1.44 COC(=O)C1CCC(C1)OC 7a_100010257243_200000210301 [0,2,0,0,0,0|1,0,0]=3 1287 B11R1.44 COC(=O)C1CCC(C1)O[13CH3] 34a_100010257243_200025704644 [0,2,0,0,0,0|1,0,0]=3 1288 B11R1.44 COC(=O)C1CCC(C1)O[13CH3] 7a_100010257243_200025704644 [0,2,0,0,0,0|1,0,0]=3 1289 B11R1.44 CO[C@@H]1CCN(C1)C(=O)CO 240690a_100000766984_100000210174 [0,2,0,0,0,0|2,0,0]=4 1290 B11R1.44 CO[C@@H]1CCN(C1)C(=O)CO 527a_100000766984_100000210174 [0,2,0,0,0,0|2,0,0]=4 1291 B11R1.44 O=C(CO)N1CCC(C1)CO 240690a_100000748654_100000210174 [0,2,0,0,0,0|2,0,0]=4 1292 B11R1.44 O=C(CO)N1CCC(C1)CO 527a_100000748654_100000210174 [0,2,0,0,0,0|2,0,0]=4 1293 B11R1.225 C=C1C[C@H](N(C1)C)C(=O)OC 2230a_100025771018_200000210301 [0,2,0,0,0,0|1,0,1]=4 1294 B11R1.225 C=C1C[C@H](N(C1)[13CH3])C(=O)OC 2230a_100025771018_200025704644 [0,2,0,0,0,0|1,0,1]=4 1295 B11R1.225 CCC(=O)[C@@H]1C[C@H](CN1C)O 1458a_100015191551_100000210202 [0,2,0,0,0,0|1,0,0]=3 1296 B11R1.225 CN1C[C@@H](C[C@H]1C(=O)CF)O 1458a_100015191551_100015361967 [0,2,0,0,0,0|1,0,0]=3 1297 B11R1.225 CNC(=O)[C@@H]1C[C@H](CN1C)O 240690a_100102657272_100015191551 [0,2,0,0,0,0|1,0,0]=3 1298 B11R1.225 COC(=O)[C@@H]1C[C@@H](CN1C)F 2230a_100000724535_200000210301 [0,2,0,0,0,0|1,0,0]=3 1299 B11R1.225 COC(=O)[C@@H]1C[C@@H](CN1C)F 269982a_100000724535_200000210301 [0,2,0,0,0,0|1,0,0]=3 1300 B11R1.225 COC(=O)[C@@H]1C[C@@H](CN1C)F 34a_100000724535_200000210301 [0,2,0,0,0,0|1,0,0]=3 1301 B11R1.225 COC(=O)[C@@H]1C[C@@H](CN1[13CH3])F 2230a_100000724535_200025704644 [0,2,0,0,0,0|1,0,0]=3 1302 B11R1.225 COC(=O)[C@@H]1C[C@@H](CN1[13CH3])F 269982a_100000724535_200025704644 [0,2,0,0,0,0|1,0,0]=3 1303 B11R1.225 COC(=O)[C@@H]1C[C@@H](CN1[13CH3])F 34a_100000724535_200025704644 [0,2,0,0,0,0|1,0,0]=3 1304 B11R1.225 COC(=O)[C@@H]1C[C@H](CN1C)O 2230a_100000753705_200000210301 [0,2,0,0,0,0|0,0,0]=2 1305 B11R1.225 COC(=O)[C@@H]1C[C@H](CN1C)O 269982a_100000753705_200000210301 [0,2,0,0,0,0|0,0,0]=2 1306 B11R1.225 COC(=O)[C@@H]1C[C@H](CN1[13CH3])O 2230a_100000753705_200025704644 [0,2,0,0,0,0|0,0,0]=2 1307 B11R1.225 COC(=O)[C@@H]1C[C@H](CN1[13CH3])O 269982a_100000753705_200025704644 [0,2,0,0,0,0|0,0,0]=2 1308 B11R1.226 C[C@@H]1CN(C[C@@H]1O)C(=O)CO 240690a_200015306588_100000210174 [0,2,0,0,0,0|2,0,0]=4 1309 B11R1.226 C[C@@H]1CN(C[C@@H]1O)C(=O)CO 527a_200015306588_100000210174 [0,2,0,0,0,0|2,0,0]=4 1310 B11R1.226 O=C(CO)N1C[C@@H]([C@H](C1)F)O 240690a_100020590056_100000210174 [0,2,0,0,0,0|2,0,0]=4 1311 B11R1.226 O=C(CO)N1C[C@@H]([C@H](C1)F)O 527a_100020590056_100000210174 [0,2,0,0,0,0|2,0,0]=4 1312 B11R1.226 O=C(CO)N1C[C@H]([C@H](C1)O)O 240690a_100015207562_100000210174 [0,2,0,0,0,0|2,0,0]=4 1313 B11R1.226 O=C(CO)N1C[C@H]([C@H](C1)O)O 527a_100015207562_100000210174 [0,2,0,0,0,0|2,0,0]=4 1314 B11R1.866 CC1(CCN(C1)C(=O)CO)O 240690a_100000718628_100000210174 [0,2,0,0,0,0|2,0,0]=4 1315 B11R1.866 CC1(CCN(C1)C(=O)CO)O 527a_100000718628_100000210174 [0,2,0,0,0,0|2,0,0]=4 1316 B11R1.50 CO[C@@H]1C[C@@H](N(C1)C)C(=O)C 1458a_200025715869_200000210301 [0,2,0,0,0,0|1,0,0]=3 1317 B11R1.50 CO[C@@H]1C[C@@H](N(C1)C)C(=O)[13CH3] 1458a_200025715869_200025704644 [0,2,0,0,0,0|1,0,0]=3 1318 B11R1.124 CCN[C@H]1CC[C@H](C1)C(=O)O 269956a_100015195206_100000210202 [0,2,0,0,0,0|2,0,0]=4 1319 B11R1.124 O=C(O)[C@@H]1CC[C@@H](C1)NCF 269956a_100015195206_100015361967 [0,2,0,0,0,0|2,0,0]=4 1320 B11R1.49 CCN1C[C@@H](C[C@H]1C(=O)N)O 2230a_100020587027_100000210202 [0,2,0,0,0,0|1,0,0]=3 1321 B11R1.49 CCN1C[C@@H](C[C@H]1C(=O)N)O 269982a_100020587027_100000204670 [0,2,0,0,0,0|1,0,0]=3 1322 B11R1.49 CCN1C[C@H](C[C@H]1C(=O)N)F 2230a_100020614896_100000210202 [0,2,0,0,0,0|2,0,0]=4 1323 B11R1.49 CCN1C[C@H](C[C@H]1C(=O)N)F 269982a_100020614896_100000204670 [0,2,0,0,0,0|2,0,0]=4 1324 B11R1.49 CCN1C[C@H](C[C@H]1C(=O)N)F 34a_100020614896_100000210202 [0,2,0,0,0,0|2,0,0]=4 1325 B11R1.49 CCN1C[C@H](C[C@H]1C(=O)O)F 269956a_100016993324_100000210202 [0,2,0,0,0,0|1,0,0]=3 1326 B11R1.49 CCN1C[C@H](C[C@H]1C(=O)O)O 269956a_100000750407_100000210202 [0,2,0,0,0,0|0,0,0]=2 1327 B11R1.49 NC(=O)[C@@H]1C[C@@H](CN1CF)F 269982a_100020614896_100015361967 [0,2,0,0,0,0|2,0,0]=4 1328 B11R1.49 NC(=O)[C@@H]1C[C@@H](CN1CF)F 34a_100020614896_100015361967 [0,2,0,0,0,0|2,0,0]=4 1329 B11R1.49 NC(=O)[C@@H]1C[C@H](CN1CF)O 269982a_100020587027_100015361967 [0,2,0,0,0,0|1,0,0]=3 1330 B11R1.49 O=C(O)[C@@H]1C[C@@H](CN1CF)F 269956a_100016993324_100015361967 [0,2,0,0,0,0|1,0,0]=3 1331 B11R1.49 O=C(O)[C@@H]1C[C@@H](CN1CF)O 269956a_100000750407_100015361967 [0,2,0,0,0,0|0,0,0]=2 1332 B11R1.488 CN1CC(C[C@H]1C(=O)N)(F)F 2230a_100015192519_200000210301 [0,2,0,0,0,0|2,0,0]=4 1333 B11R1.488 CN1CC(C[C@H]1C(=O)N)(F)F 269982a_100015192519_200000210301 [0,2,0,0,0,0|2,0,0]=4 1334 B11R1.488 CN1CC(C[C@H]1C(=O)N)(F)F 34a_100015192519_200000210301 [0,2,0,0,0,0|2,0,0]=4 1335 B11R1.488 CN1CC(C[C@H]1C(=O)O)(F)F 269956a_100016989020_200000210301 [0,2,0,0,0,0|1,0,0]=3 1336 B11R1.488 [13CH3]N1CC(C[C@H]1C(=O)N)(F)F 2230a_100015192519_200025704644 [0,2,0,0,0,0|2,0,0]=4 1337 B11R1.488 [13CH3]N1CC(C[C@H]1C(=O)N)(F)F 269982a_100015192519_200025704644 [0,2,0,0,0,0|2,0,0]=4 1338 B11R1.488 [13CH3]N1CC(C[C@H]1C(=O)N)(F)F 34a_100015192519_200025704644 [0,2,0,0,0,0|2,0,0]=4 1339 B11R1.488 [13CH3]N1CC(C[C@H]1C(=O)O)(F)F 269956a_100016989020_200025704644 [0,2,0,0,0,0|1,0,0]=3 1340 B9R1.6 CC(=O)C1CCCOC1 1458a_100000070787_100000693364 [0,0,1,1,0,0|2,0,0]=4 1341 B9R1.6 CC(=O)C1CCCOC1 1458a_100000741522_200000210301 [0,0,1,1,0,0|2,0,0]=4 1342 B9R1.6 CC(=O)C1COCCO1 1458a_100000045528_200000210301 [0,0,1,1,0,0|2,0,0]=4 1343 B9R1.6 [13CH3]C(=O)C1CCCOC1 1458a_100000741522_200025704644 [0,0,1,1,0,0|2,0,0]=4 1344 B9R1.6 [13CH3]C(=O)C1COCCO1 1458a_100000045528_200025704644 [0,0,1,1,0,0|2,0,0]=4 1345 B9R1.39 O=C1CCC1NCCF 34a_100000724931_100009892977 [0,0,1,1,0,0|2,0,0]=4 1346 B9R1.39 O=C1CCC1NCCO 34a_100016990907_100009892977 [0,0,1,1,0,0|1,0,0]=3 1347 B9R1.39 O=C1CCC1SCCO 62a_100000211926_100009892977 [0,0,1,1,0,0|2,0,0]=4 1348 B9R1.39 O=C1CCC1SCCO 62a_100009892977_100000211926 [0,0,1,1,0,0|2,0,0]=4 1349 B9R1.100 CC(NCCO)C1CO1 270004a_100000210304_100000031964 [0,0,1,1,0,0|1,0,1]=4 1350 B9R1.110 CC(=O)C(C)N1CCC1 269982a_100000754969_100009814033 [0,0,1,1,0,0|2,0,0]=4 1351 B9R1.110 CC(C(=O)N)N1CCC1 269982a_100000754969_100000184083 [0,0,1,1,0,0|2,0,0]=4 1352 B9R1.112 CC(NC1CC1)C(=O)N 34a_100000212008_100000702099 [0,0,1,1,0,0|2,0,0]=4 1353 B9R1.112 C[C@@H](NC1CC1)C(=O)N 34a_100000119354_100000211595 [0,0,1,1,0,0|2,0,0]=4 1354 B9R1.112 C[C@H](NC1CC1)C(=O)O 269956a_100000743915_100000211595 [0,0,1,1,0,0|1,0,0]=3 1355 B9R1.135 C[C@H]1[C@H](CN1CCO)O 2230a_206633788156_100000211926 [0,0,1,1,0,0|1,0,1]=4 1356 B9R1.135 C[C@H]1[C@H](CN1CCO)O 269982a_206633788156_100000211926 [0,0,1,1,0,0|1,0,1]=4 1357 B9R1.15 CNC1CCCCC1=O 34a_100102657272_100000754470 [0,0,1,1,0,0|2,0,0]=4 1358 B9R1.15 CNC1CCCCC1=O 7a_106832991635_100000204591 [0,0,1,1,0,0|2,0,0]=4 1359 B9R1.15 CNC1CCCNC1=O 2230a_100000747585_200000210301 [0,0,1,1,0,0|2,0,0]=4 1360 B9R1.15 CNC1CCCNC1=O 2230a_106832991635_100000687798 [0,0,1,1,0,0|2,0,0]=4 1361 B9R1.15 CNC1CCCNC1=O 34a_100000747585_200000210301 [0,0,1,1,0,0|2,0,0]=4 1362 B9R1.15 CNC1CCCNC1=O 34a_100102657272_100000687798 [0,0,1,1,0,0|2,0,0]=4 1363 B9R1.15 CNC1CCCNC1=O 7a_106832991635_100000687798 [0,0,1,1,0,0|2,0,0]=4 1364 B9R1.15 CN[C@@H]1CCOC[C@@H]1O 2230a_100016994285_200000210301 [0,0,1,1,0,0|1,0,1]=4 1365 B9R1.15 [13CH3]NC1CCCNC1=O 2230a_100000747585_200025704644 [0,0,1,1,0,0|2,0,0]=4 1366 B9R1.15 [13CH3]NC1CCCNC1=O 34a_100000747585_200025704644 [0,0,1,1,0,0|2,0,0]=4 1367 B9R1.15 [13CH3]N[C@@H]1CCOC[C@@H]1O 2230a_100016994285_200025704644 [0,0,1,1,0,0|1,0,1]=4 1368 B9R1.119 CNC1(CCC1)C(=O)O 269956a_100000688724_200000210301 [0,0,1,1,0,0|1,0,0]=3 1369 B9R1.119 [13CH3]NC1(CCC1)C(=O)O 269956a_100000688724_200025704644 [0,0,1,1,0,0|1,0,0]=3 1370 B9R1.53 C=C(C)CN1CC(C1)O 269982a_100000749847_100000748629 [0,0,1,1,0,0|2,0,0]=4 1371 B9R1.53 C=C(F)CN1CC(C1)O 269982a_100000749847_100009893438 [0,0,1,1,0,0|2,0,0]=4 1372 B9R1.53 CC(O)CN1CC(C1)O 269982a_100000749847_100011218427 [0,0,1,1,0,0|1,0,1]=4 1373 B9R1.53 CC1CN(C1)CC(=O)N 2230a_100000702820_100000747473 [0,0,1,1,0,0|2,0,0]=4 1374 B9R1.53 CC1CN(C1)CC(=O)N 269982a_100000702820_100000187820 [0,0,1,1,0,0|2,0,0]=4 1375 B9R1.53 CC1CN(C1)CC(=O)N 34a_100000702820_100000187820 [0,0,1,1,0,0|2,0,0]=4 1376 B9R1.53 CC1CN(C1)CC(=O)[O-] 269982a_100000702820_100020667443 [0,0,1,1,0,0|1,0,1]=4 1377 B9R1.53 CC1CN(C1)CC(=O)[O-] 34a_100000702820_100020667443 [0,0,1,1,0,0|1,0,1]=4 1378 B9R1.53 C[C@@H](O)CN1CC(C1)O 269982a_100000749847_100009817552 [0,0,1,1,0,0|1,0,1]=4 1379 B9R1.53 NC(=O)CN1CC(C1)F 2230a_100000690557_100000747473 [0,0,1,1,0,0|2,0,0]=4 1380 B9R1.53 NC(=O)CN1CC(C1)F 269982a_100000690557_100000187820 [0,0,1,1,0,0|2,0,0]=4 1381 B9R1.53 NC(=O)CN1CC(C1)F 34a_100000690557_100000187820 [0,0,1,1,0,0|2,0,0]=4 1382 B9R1.53 NC(=O)CN1CC(C1)O 269982a_100000749847_100000187820 [0,0,1,1,0,0|1,0,0]=3 1383 B9R1.53 O=C([O-])CN1CC(C1)F 269982a_100000690557_100020667443 [0,0,1,1,0,0|1,0,1]=4 1384 B9R1.53 O=C([O-])CN1CC(C1)F 34a_100000690557_100020667443 [0,0,1,1,0,0|1,0,1]=4 1385 B9R1.53 O=C([O-])CN1CC(C1)O 269982a_100000749847_100020667443 [0,0,1,1,0,0|0,0,1]=3 1386 B9R1.53 O=[N+]([O-])CN1CC(C1)O 269982a_100000749847_100000761209 [0,0,1,1,0,0|1,0,1]=4 1387 B9R1.85 CC(=O)CCCC1CO1 1458a_100000070787_100000733510 [0,0,1,1,0,0|2,0,0]=4 1388 B9R1.85 CC(=O)COCC1CO1 34a_100000211253_102125554688 [0,0,1,1,0,0|2,0,0]=4 1389 B9R1.85 CC(O)CNCC1CO1 2230a_100000210904_100011216344 [0,0,1,1,0,0|1,0,1]=4 1390 B9R1.85 CC(O)CNCC1CO1 34a_100000210904_102125554688 [0,0,1,1,0,0|1,0,1]=4 1391 B9R1.85 NC(=O)CNCC1CC1 2230a_100000711301_100000742324 [0,0,1,1,0,0|2,0,0]=4 1392 B9R1.85 NC(=O)CNCC1CC1 2230a_100000735609_100000747473 [0,0,1,1,0,0|2,0,0]=4 1393 B9R1.85 NC(=O)CNCC1CC1 34a_100000735609_100000187820 [0,0,1,1,0,0|2,0,0]=4 1394 B9R1.85 NC(=O)CNCC1CO1 2230a_100000711301_100011216344 [0,0,1,1,0,0|1,0,0]=3 1395 B9R1.85 NC(=O)COC[C@@H]1CO1 34a_100000757423_100000187820 [0,0,1,1,0,0|2,0,0]=4 1396 B9R1.85 NC(=O)CSCC1CO1 62a_100000747473_102125554688 [0,0,1,1,0,0|2,0,0]=4 1397 B9R1.85 NC(=O)CSCC1CO1 62a_102125554688_100000747473 [0,0,1,1,0,0|2,0,0]=4 1398 B9R1.85 NC(=O)CSC[C@@H]1CO1 62a_100000745022_100000747473 [0,0,1,1,0,0|2,0,0]=4 1399 B9R1.85 NC(=O)CSC[C@@H]1CO1 62a_100000747473_100000745022 [0,0,1,1,0,0|2,0,0]=4 1400 B9R1.85 O=C(O)CNCC1CC1 269956a_100016091260_100000742324 [0,0,1,1,0,0|1,0,0]=3 1401 B9R1.85 O=C(O)CNCC1CO1 269956a_100016091260_102125554688 [0,0,1,1,0,0|0,0,0]=2 1402 B9R1.85 O=C(O)CNCC1CS1 269956a_100016091260_100000031435 [0,0,1,1,0,0|0,1,0]=3 1403 B9R1.85 O=C(O)CNC[C@@H]1CO1 269956a_100016091260_100000745022 [0,0,1,1,0,0|0,0,0]=2 1404 B9R1.85 O=C([O-])CNCC1CC1 34a_100000735609_100020667443 [0,0,1,1,0,0|1,0,1]=4 1405 B9R1.85 O=C([O-])COC[C@@H]1CO1 34a_100000757423_100020667443 [0,0,1,1,0,0|1,0,1]=4 1406 B9R1.85 O=C([O-])CSCC1CO1 62a_100020667443_102125554688 [0,0,1,1,0,0|1,0,1]=4 1407 B9R1.85 O=C([O-])CSCC1CO1 62a_102125554688_100020667443 [0,0,1,1,0,0|1,0,1]=4 1408 B9R1.85 O=C([O-])CSC[C@@H]1CO1 62a_100000745022_100020667443 [0,0,1,1,0,0|1,0,1]=4 1409 B9R1.85 O=C([O-])CSC[C@@H]1CO1 62a_100020667443_100000745022 [0,0,1,1,0,0|1,0,1]=4 1410 B9R2.145 CC(=O)C12CC(C1)C2 1458a_100000137470_200000210301 [0,0,0,1,1,0|2,0,0]=4 1411 B9R2.145 [13CH3]C(=O)C12CC(C1)C2 1458a_100000137470_200025704644 [0,0,0,1,1,0|2,0,0]=4 1412 B7R1.10 CN[C@H]1C[C@@H](C1)O 2230a_100020629032_200000210301 [1,0,0,0,1,0|2,0,0]=4 1413 B7R1.10 [13CH3]N[C@H]1C[C@@H](C1)O 2230a_100020629032_200025704644 [1,0,0,0,1,0|2,0,0]=4 1414 B7R1.18 CC(=O)C1CCC1 1458a_100000070787_100000749161 [1,0,0,0,1,0|1,0,0]=3 1415 B7R1.18 CC(=O)C1CCC1 1458a_100000209988_200000210301 [1,0,0,0,1,0|1,0,0]=3 1416 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [1,0,0,0,1,0|2,0,0]=4 1417 B7R1.18 CC(=O)C1COC1 1458a_100000070787_100000687716 [1,0,0,0,1,0|2,0,0]=4 1418 B7R1.18 CC(=O)C1COC1 1458a_100000758290_200000210301 [1,0,0,0,1,0|2,0,0]=4 1419 B7R1.18 CC(=O)N1CCC1 11a_100000754969_100015343762 [1,0,0,0,1,0|2,0,0]=4 1420 B7R1.18 CC(=O)N1CCC1 240690a_100000754969_100015343762 [1,0,0,0,1,0|2,0,0]=4 1421 B7R1.18 CC(=O)N1CCC1 527a_100000754969_100103153847 [1,0,0,0,1,0|2,0,0]=4 1422 B7R1.18 [13CH3]C(=O)C1CCC1 1458a_100000209988_200025704644 [1,0,0,0,1,0|1,0,0]=3 1423 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [1,0,0,0,1,0|2,0,0]=4 1424 B7R1.18 [13CH3]C(=O)C1COC1 1458a_100000758290_200025704644 [1,0,0,0,1,0|2,0,0]=4 1425 B7R1.12 CC(=O)C1CC1C 1458a_100000211227_200000210301 [0,0,0,0,2,0|2,0,0]=4 1426 B7R1.12 CC(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200000210301 [0,0,0,0,2,0|2,0,0]=4 1427 B7R1.12 CC1CC1C(=O)[13CH3] 1458a_100000211227_200025704644 [0,0,0,0,2,0|2,0,0]=4 1428 B7R1.12 [13CH3]C(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200025704644 [0,0,0,0,2,0|2,0,0]=4 1429 B9R0.4 CC(=O)OC(C)SCCO 62a_100000211926_100009818208 [0,0,1,0,0,1|2,0,0]=4 1430 B9R0.4 CC(=O)OC(C)SCCO 62a_100009818208_100000211926 [0,0,1,0,0,1|2,0,0]=4 1431 B9R0.4 CN(CCCO)CC(=O)O 269956a_100000746989_100011215043 [0,0,1,0,0,1|2,0,0]=4 1432 B9R0.14 CCN(CCO)CC(=O)O 269956a_100000746405_100000211926 [0,0,1,0,0,1|2,0,0]=4 1433 B9R0.14 CCN(CCO)CC(=O)O 269956a_100000747938_100000210202 [0,0,1,0,0,1|2,0,0]=4 1434 B9R0.55 C=C(C)CCNCC(=O)O 269956a_100016091260_100000730704 [0,0,1,0,0,1|1,0,1]=4 1435 B9R0.55 C=C(C)CCNCC(C)O 2230a_100000210904_100000730704 [0,0,1,0,0,1|2,0,0]=4 1436 B9R0.55 C=C(C)CCNCC(C)O 34a_100000210904_100000730704 [0,0,1,0,0,1|2,0,0]=4 1437 B9R0.55 C=C(C)CNCCC(C)O 2230a_200000755665_100000748629 [0,0,1,0,0,1|2,0,0]=4 1438 B9R0.55 C=C(C)CNOCC(=O)O 269956a_100000106656_100000748629 [0,0,1,0,0,1|1,0,1]=4 1439 B9R0.55 C=C(F)CNCCC(C)O 2230a_200000755665_100009893438 [0,0,1,0,0,1|2,0,0]=4 1440 B9R0.55 CC(=CCNCC(=O)O)C 269956a_100016091260_100000761012 [0,0,1,0,0,1|1,0,1]=4 1441 B9R0.55 CC(=CCNCC(C)O)C 2230a_100000210904_100000761012 [0,0,1,0,0,1|2,0,0]=4 1442 B9R0.55 CC(=CCNCC(C)O)C 34a_100000210904_100000761012 [0,0,1,0,0,1|2,0,0]=4 1443 B9R0.55 CC(=CCNCC(C)O)C 34a_100000718196_100011218427 [0,0,1,0,0,1|2,0,0]=4 1444 B9R0.55 CC(=CCNC[C@@H](C)O)C 34a_100000718196_100009817552 [0,0,1,0,0,1|2,0,0]=4 1445 B9R0.55 CC(=O)CCNCC(=O)O 269956a_100016091260_100000053229 [0,0,1,0,0,1|0,0,2]=4 1446 B9R0.55 CC(=O)CCOCC(C)O 34a_100000759926_100011218427 [0,0,1,0,0,1|2,0,0]=4 1447 B9R0.55 CC(=O)CCOCC(C)O 7a_100000759926_100011218427 [0,0,1,0,0,1|2,0,0]=4 1448 B9R0.55 CC(=O)CCOC[C@@H](C)O 34a_100000759926_100009817552 [0,0,1,0,0,1|2,0,0]=4 1449 B9R0.55 CC(=O)CCOC[C@@H](C)O 7a_100000759926_100009817552 [0,0,1,0,0,1|2,0,0]=4 1450 B9R0.55 CC(=O)CCSCC(C)O 62a_100000053229_100011218427 [0,0,1,0,0,1|2,0,0]=4 1451 B9R0.55 CC(=O)CCSCC(C)O 62a_100011218427_100000053229 [0,0,1,0,0,1|2,0,0]=4 1452 B9R0.55 CC(=O)CCSC[C@@H](C)O 62a_100000053229_100009817552 [0,0,1,0,0,1|2,0,0]=4 1453 B9R0.55 CC(=O)CCSC[C@@H](C)O 62a_100009817552_100000053229 [0,0,1,0,0,1|2,0,0]=4 1454 B9R0.55 CC(=O)COCCC(C)O 34a_100000211253_100012276601 [0,0,1,0,0,1|2,0,0]=4 1455 B9R0.55 CC(=O)OCNCC(=O)O 269956a_100016091260_100000076356 [0,0,1,0,0,1|0,0,2]=4 1456 B9R0.55 CC(=O)OCNCC(C)C 34a_100000210953_100009813279 [0,0,1,0,0,1|2,0,0]=4 1457 B9R0.55 CC(=O)OCNCC(C)O 34a_100000210904_100009813279 [0,0,1,0,0,1|1,0,0]=3 1458 B9R0.55 CC(=O)OCSCC(C)O 62a_100000076356_100011218427 [0,0,1,0,0,1|2,0,0]=4 1459 B9R0.55 CC(=O)OCSCC(C)O 62a_100011218427_100000076356 [0,0,1,0,0,1|2,0,0]=4 1460 B9R0.55 CC(=O)OCSC[C@@H](C)O 62a_100000076356_100009817552 [0,0,1,0,0,1|2,0,0]=4 1461 B9R0.55 CC(=O)OCSC[C@@H](C)O 62a_100009817552_100000076356 [0,0,1,0,0,1|2,0,0]=4 1462 B9R0.55 CC(C)CCNCC(=O)N 2230a_100000711301_100000210312 [0,0,1,0,0,1|2,0,0]=4 1463 B9R0.55 CC(C)CCNCC(=O)O 269956a_100016091260_100000210312 [0,0,1,0,0,1|1,0,0]=3 1464 B9R0.55 CC(C)CNCCC(=O)N 2230a_100000210953_100000744528 [0,0,1,0,0,1|2,0,0]=4 1465 B9R0.55 CC(C)CNCCC(=O)N 34a_100000210953_100000731001 [0,0,1,0,0,1|2,0,0]=4 1466 B9R0.55 CC(C)CNOCC(=O)O 269956a_100000106656_100000210760 [0,0,1,0,0,1|1,0,0]=3 1467 B9R0.55 CC(C)OCNCC(=O)N 2230a_100000711301_100000709892 [0,0,1,0,0,1|2,0,0]=4 1468 B9R0.55 CC(C)OCNCC(=O)O 269956a_100016091260_100000709892 [0,0,1,0,0,1|1,0,0]=3 1469 B9R0.55 CC(O)CCNCC(=O)N 2230a_100000711301_100012276601 [0,0,1,0,0,1|1,0,0]=3 1470 B9R0.55 CC(O)CCNCC(=O)N 2230a_200000755665_100000747473 [0,0,1,0,0,1|1,0,0]=3 1471 B9R0.55 CC(O)CCNCC(=O)O 269956a_100016091260_100012276601 [0,0,1,0,0,1|0,0,0]=2 1472 B9R0.55 CC(O)CCNCC(C)O 2230a_100000210904_100012276601 [0,0,1,0,0,1|1,0,1]=4 1473 B9R0.55 CC(O)CCNCC(C)O 2230a_200000755665_100011218427 [0,0,1,0,0,1|1,0,1]=4 1474 B9R0.55 CC(O)CCNCC(C)O 34a_100000210904_100012276601 [0,0,1,0,0,1|1,0,1]=4 1475 B9R0.55 CC(O)CCNC[C@@H](C)O 2230a_200000755665_100009817552 [0,0,1,0,0,1|1,0,1]=4 1476 B9R0.55 CC(O)CCSCC(=O)N 62a_100000747473_100012276601 [0,0,1,0,0,1|2,0,0]=4 1477 B9R0.55 CC(O)CCSCC(=O)N 62a_100012276601_100000747473 [0,0,1,0,0,1|2,0,0]=4 1478 B9R0.55 CC(O)CCSCC(=O)[O-] 62a_100012276601_100020667443 [0,0,1,0,0,1|1,0,1]=4 1479 B9R0.55 CC(O)CCSCC(=O)[O-] 62a_100020667443_100012276601 [0,0,1,0,0,1|1,0,1]=4 1480 B9R0.55 CC(O)CNCCC(=O)N 2230a_100000210904_100000744528 [0,0,1,0,0,1|1,0,0]=3 1481 B9R0.55 CC(O)CNCCC(=O)N 34a_100000210904_100000731001 [0,0,1,0,0,1|1,0,0]=3 1482 B9R0.55 CC(O)CNOCC(=O)O 269956a_100000106656_100011218427 [0,0,1,0,0,1|0,0,0]=2 1483 B9R0.55 CC(O)COCCC(=O)N 34a_100000757172_100011218427 [0,0,1,0,0,1|2,0,0]=4 1484 B9R0.55 CC(O)COCCC(=O)N 7a_100000757172_100011218427 [0,0,1,0,0,1|2,0,0]=4 1485 B9R0.55 CC(O)CSCCC(=O)N 62a_100000744528_100011218427 [0,0,1,0,0,1|2,0,0]=4 1486 B9R0.55 CC(O)CSCCC(=O)N 62a_100011218427_100000744528 [0,0,1,0,0,1|2,0,0]=4 1487 B9R0.55 CN(C)CCNCC(=O)O 269956a_100016091260_100000755713 [0,0,1,0,0,1|2,0,0]=4 1488 B9R0.55 C[C@@H](O)CNOCC(=O)O 269956a_100000106656_100009817552 [0,0,1,0,0,1|0,0,0]=2 1489 B9R0.55 C[C@@H](O)COCCC(=O)N 34a_100000757172_100009817552 [0,0,1,0,0,1|2,0,0]=4 1490 B9R0.55 C[C@@H](O)COCCC(=O)N 7a_100000757172_100009817552 [0,0,1,0,0,1|2,0,0]=4 1491 B9R0.55 C[C@@H](O)CSCCC(=O)N 62a_100000744528_100009817552 [0,0,1,0,0,1|2,0,0]=4 1492 B9R0.55 C[C@@H](O)CSCCC(=O)N 62a_100009817552_100000744528 [0,0,1,0,0,1|2,0,0]=4 1493 B9R0.55 O=C(O)CONCC(F)F 269956a_100000106656_100011934356 [0,0,1,0,0,1|2,0,0]=4 1494 B9R1.13 CC(=O)CC1CCCC1 1458a_100000070787_100000740388 [1,0,0,0,0,1|2,0,0]=4 1495 B9R1.13 CC(=O)CC1CCCC1 1458a_100000210891_200000210301 [1,0,0,0,0,1|2,0,0]=4 1496 B9R1.13 CC(=O)CC1CCCO1 1458a_100000070787_100000203698 [1,0,0,0,0,1|2,0,0]=4 1497 B9R1.13 CC(=O)NC1CCCC1 11a_100000211070_100015343762 [1,0,0,0,0,1|2,0,0]=4 1498 B9R1.13 CC(=O)NC1CCCC1 1626a_100000211070_100015343762 [1,0,0,0,0,1|2,0,0]=4 1499 B9R1.13 CC(=O)NC1CCCC1 240690a_100000211070_100015343762 [1,0,0,0,0,1|2,0,0]=4 1500 B9R1.13 CC(=O)NC1CCCC1 527a_100000211070_100103153847 [1,0,0,0,0,1|2,0,0]=4 1501 B9R1.13 [13CH3]C(=O)CC1CCCC1 1458a_100000210891_200025704644 [1,0,0,0,0,1|2,0,0]=4 1502 B11R1.20 CC(=O)CC1CCC(CC1)O 1458a_100012184027_200000210301 [0,0,0,0,0,2|2,0,0]=4 1503 B11R1.20 CC(=O)N[C@H]1CC[C@H](CC1)O 1626a_100020628982_100015343762 [0,0,0,0,0,2|2,0,0]=4 1504 B11R1.20 CC(=O)N[C@H]1CC[C@H](CC1)O 240690a_100020628982_100015343762 [0,0,0,0,0,2|2,0,0]=4 1505 B11R1.20 [13CH3]C(=O)CC1CCC(CC1)O 1458a_100012184027_200025704644 [0,0,0,0,0,2|2,0,0]=4 1506 B11R1.75 NC(=O)CN[C@H]1CC[C@H](C1)O 2230a_100015195300_100000747473 [0,0,0,0,0,2|2,0,0]=4 1507 B11R1.157 CC(=O)NC1CCCC(C1)O 1626a_100015190357_100015343762 [0,0,0,0,0,2|2,0,0]=4 1508 B11R1.157 CC(=O)NC1CCCC(C1)O 240690a_100015190357_100015343762 [0,0,0,0,0,2|2,0,0]=4