0 B8R0.28 CC(=O)CCC=C(C)C D77716 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.28 CC(=O)CCCC(=O)O TD8115 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.28 CC(=O)CCCC(C)C D81757 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.28 CC(=O)CCOC(C)=O D84229 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.28 CC(=O)NCCC(=O)O 50398 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.28 CC(=O)OCCN(C)C D88355 [0,0,0,0,0,0|3,0,0]=3 6 B8R0.28 CC(=O)SCCC(=O)O N12196 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.28 CC(C)CNCC(C)C D89689 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.28 CC(C)COCC(=O)O D79193 [0,0,0,0,0,0|1,0,0]=1 9 B8R0.28 CC(C)C\C=C\B(O)O D95553 [0,0,0,0,0,0|1,0,3]=4 10 B8R0.28 CC(O)COCC(C)O D78446 [0,0,0,0,0,0|3,0,1]=4 11 B8R0.28 CN(C)CCCC(=O)O F14882 [0,0,0,0,0,0|1,0,0]=1 12 B8R0.28 CN(C)CCCN(C)C F20303 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.28 CN(C)CCSC(=N)N D89694 [0,0,0,0,0,0|4,0,0]=4 14 B8R0.28 CN(C)C\C=C\C(=O)O 23615 [0,0,0,0,0,0|1,0,2]=3 15 B8R0.28 N=C(N)NCCC(=O)O H10255 [0,0,0,0,0,0|3,0,1]=4 16 B8R0.28 N=C(N)SCCC(=O)O C15948 [0,0,0,0,0,0|3,0,1]=4 17 B8R0.28 O=C(O)CCCC(=O)O D70283 [0,0,0,0,0,0|2,0,1]=3 18 B8R0.28 O=C(O)COCC(=O)O 73725 [0,0,0,0,0,0|3,0,1]=4 19 B8R0.28 O=C(O)CSCC(=O)O AT13116 [0,0,0,0,0,0|3,0,1]=4 20 B7R0.4 C#CCCCC(=O)O F14123 [1,0,0,0,0,0|0,0,2]=3 21 B7R0.4 C=CCCCC(=O)O D86337 [1,0,0,0,0,0|0,0,2]=3 22 B7R0.4 C=CCNCC(=O)O 54025 [1,0,0,0,0,0|1,0,2]=4 23 B7R0.4 CC(=O)CCCC#N D91224 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.4 CC(=O)CCCCCl D89394 [1,0,0,0,0,0|2,0,0]=3 25 B7R0.4 CC(=O)OCCCCl 22019 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.4 CC(=O)SCCCO D86667 [1,0,0,0,0,0|3,0,0]=4 27 B7R0.4 CC(C)CCCCO D94723 [1,0,0,0,0,0|0,0,1]=2 28 B7R0.4 CC(C)NCCCO H11834 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.4 CCCCCB(O)O 33673 [1,0,0,0,0,0|1,0,1]=3 30 B7R0.4 CCCCCC(=O)[O-] D82015 [1,0,0,0,0,0|0,0,1]=2 31 B7R0.4 CCCCCC(N)=O D89187 [1,0,0,0,0,0|1,0,0]=2 32 B7R0.4 CCCCC[C@H](C)N D90921 [1,0,0,0,0,0|2,0,1]=4 33 B7R0.4 CCCCC[C@H](C)O D83253 [1,0,0,0,0,0|1,0,1]=3 34 B7R0.4 CCCCNC(N)=O D88864 [1,0,0,0,0,0|2,0,0]=3 35 B7R0.4 CCCCNC(N)=S T70321 [1,0,0,0,0,0|2,1,0]=4 36 B7R0.4 CCCCOC(=S)[S-] D82014 [1,0,0,0,0,0|1,2,0]=4 37 B7R0.4 CCCCOC(C)C D93400 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.4 CCCCOC(N)=O D89279 [1,0,0,0,0,0|2,0,0]=3 39 B7R0.4 CCCCSC(C)=O 79049 [1,0,0,0,0,0|2,0,0]=3 40 B7R0.4 CCC\C=C\C(=O)O C10700 [1,0,0,0,0,0|0,0,2]=3 41 B7R0.4 CCC\C=C\C(C)=O F17581 [1,0,0,0,0,0|1,0,2]=4 42 B7R0.4 CCO\C=C\C(=O)O 30211 [1,0,0,0,0,0|1,0,2]=4 43 B7R0.4 CC\C=C\CC(=O)O D82088 [1,0,0,0,0,0|0,0,2]=3 44 B7R0.4 CN(C)CCCC#N AC1843 [1,0,0,0,0,0|2,0,1]=4 45 B7R0.4 CN(C)CCCCN 76925 [1,0,0,0,0,0|2,0,1]=4 46 B7R0.4 CNCCCC(=O)O 20515 [1,0,0,0,0,0|1,0,0]=2 47 B7R0.4 CNCCCC(=O)O AB7427 [1,0,0,0,0,0|1,0,0]=2 48 B7R0.4 CNCCCN(C)C D94649 [1,0,0,0,0,0|3,0,0]=4 49 B7R0.4 C[C@H](O)CNCCO C13406 [1,0,0,0,0,0|2,0,1]=4 50 B7R0.4 N#CCCCC(=O)O RB3314 [1,0,0,0,0,0|1,0,1]=3 51 B7R0.4 NC(=O)COCCCl F15040 [1,0,0,0,0,0|3,0,0]=4 52 B7R0.4 NCCCCC(=O)O 76219 [1,0,0,0,0,0|1,0,0]=2 53 B7R0.4 NCCCCC(=O)O D78140 [1,0,0,0,0,0|1,0,0]=2 54 B7R0.4 NCCOCC(=O)O AT23391 [1,0,0,0,0,0|2,0,0]=3 55 B7R0.4 O=C(Cl)CCCCBr H11319 [1,0,0,0,0,0|2,0,0]=3 56 B7R0.4 O=C(Cl)CCCCCl D89459 [1,0,0,0,0,0|2,0,0]=3 57 B7R0.4 O=C(Cl)OCCCCl D89474 [1,0,0,0,0,0|3,0,0]=4 58 B7R0.4 O=C(O)CCCCBr 76255 [1,0,0,0,0,0|1,0,0]=2 59 B7R0.4 O=C(O)CCCCCl C10667 [1,0,0,0,0,0|1,0,0]=2 60 B7R0.4 O=C(O)CNCCO AB10154 [1,0,0,0,0,0|2,0,0]=3 61 B7R0.4 O=C(O)COCCCl 29961 [1,0,0,0,0,0|2,0,0]=3 62 B7R0.4 O=C([O-])CCCCO F13839 [1,0,0,0,0,0|1,0,1]=3 63 B9R0.1 C=C(C)CCCC(=O)OC C74671 [0,1,0,0,0,0|0,0,2]=3 64 B9R0.1 C=CC(=O)OCCN(C)C D78266 [0,1,0,0,0,0|3,0,0]=4 65 B9R0.1 COC(=O)CCCC(=O)Cl S11980 [0,1,0,0,0,0|2,0,1]=4 66 B9R0.1 COC(=O)CCCC(=O)O AC9189 [0,1,0,0,0,0|1,0,1]=3 67 B9R0.1 COC(=O)CCCC(C)=O AC8283 [0,1,0,0,0,0|1,0,1]=3 68 B9R0.1 COC(=O)CCC[N+](=O)[O-] W12509 [0,1,0,0,0,0|3,0,0]=4 69 B9R0.1 COC(=O)CSCC(=O)O D80849 [0,1,0,0,0,0|2,0,1]=4 70 B9R0.1 COC(=O)\C=C\CC(C)C W11675 [0,1,0,0,0,0|0,0,2]=3 71 B9R0.7 CC(=O)N(C)CCC(=O)O W18893 [0,1,0,0,0,0|2,0,1]=4 72 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50435 [0,1,0,0,0,0|2,0,1]=4 73 B9R0.7 CC(C)CC[C@H](N)C(=O)O 35603 [0,1,0,0,0,0|0,0,0]=1 74 B9R0.7 CC(C)CC[C@H](N)C(=O)O F11532 [0,1,0,0,0,0|0,0,0]=1 75 B9R0.7 CN(C)C(=S)SCC(=O)O T70881 [0,1,0,0,0,0|2,0,1]=4 76 B9R0.7 CS(=O)CC[C@H](N)C(=O)O F10841 [0,1,0,0,0,0|2,0,0]=3 77 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O T71598 [0,1,0,0,0,0|2,0,1]=4 78 B9R0.7 C[C@H](N)C(=O)NCC(=O)O T70131 [0,1,0,0,0,0|2,0,1]=4 79 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 23178 [0,1,0,0,0,0|2,0,1]=4 80 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 28640 [0,1,0,0,0,0|2,0,1]=4 81 B9R0.7 NC(=O)CC[C@H](N)C(=O)O D70833 [0,1,0,0,0,0|2,0,1]=4 82 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O FD21440 [0,1,0,0,0,0|2,0,1]=4 83 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 28645 [0,1,0,0,0,0|2,0,1]=4 84 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O AC7831 [0,1,0,0,0,0|2,0,1]=4 85 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O D70530 [0,1,0,0,0,0|2,0,1]=4 86 B9R0.53 CC(=O)CC(=O)CC(C)C D91362 [0,1,0,0,0,0|1,0,1]=3 87 B9R0.53 CC(=O)CC(=O)OC(C)C 43946 [0,1,0,0,0,0|2,0,1]=4 88 B9R0.53 CC(=O)C[C@@H](C)CC(C)C D95694 [0,1,0,0,0,0|1,0,0]=2 89 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52004 [0,1,0,0,0,0|0,0,0]=1 90 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52005 [0,1,0,0,0,0|0,0,0]=1 91 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52006 [0,1,0,0,0,0|0,0,0]=1 92 B9R0.53 CC(CC(=O)O)CC(=O)O 69331 [0,1,0,0,0,0|2,0,1]=4 93 B9R0.56 CC(=O)OCC[N+](C)(C)C D81773 [0,1,0,0,0,0|3,0,0]=4 94 B9R0.56 CC(=O)OCC[N+](C)(C)C D88210 [0,1,0,0,0,0|3,0,0]=4 95 B9R0.56 CC(=O)SCC[N+](C)(C)C C93437 [0,1,0,0,0,0|3,0,0]=4 96 B9R0.56 C[N+](C)(C)CCCC(=O)O D83216 [0,1,0,0,0,0|1,0,0]=2 97 B9R0.56 C[N+](C)(C)NCCC(=O)O D97823 [0,1,0,0,0,0|2,0,0]=3 98 B9R0.56 NS(=O)(=O)CCCC(=O)O F11129 [0,1,0,0,0,0|3,0,0]=4 99 B9R0.56 O=C(O)COCC(F)(F)F AC7962 [0,1,0,0,0,0|3,0,0]=4 100 B9R1.35 CC(=O)N1CC[C@H](N)C1 30699 [0,0,0,1,0,0|3,0,0]=4 101 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3001 [0,0,0,1,0,0|3,0,0]=4 102 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3002 [0,0,0,1,0,0|3,0,0]=4 103 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3003 [0,0,0,1,0,0|3,0,0]=4 104 B9R1.35 CC(C)[C@@H]1CNC(=O)C1 P19175 [0,0,0,1,0,0|2,0,0]=3 105 B9R1.35 CC(C)[C@@H]1COC(=O)N1 33734 [0,0,0,1,0,0|2,0,0]=3 106 B9R1.35 CC(C)[C@@H]1COC(=O)N1 TD8068 [0,0,0,1,0,0|2,0,0]=3 107 B9R1.35 CC(C)[C@@H]1COC(=O)N1 W10689 [0,0,0,1,0,0|2,0,0]=3 108 B9R1.35 CC(C)[C@@H]1CSC(=S)N1 63024 [0,0,0,1,0,0|2,1,0]=4 109 B9R1.35 CN1CC[C@H](C(=O)O)C1 25139 [0,0,0,1,0,0|1,0,0]=2 110 B9R1.35 CN1CC[C@H](C(=O)O)C1 28355 [0,0,0,1,0,0|1,0,0]=2 111 B9R1.35 CN1CC[C@H](C(=O)O)C1 38444 [0,0,0,1,0,0|1,0,0]=2 112 B9R1.35 NC(=O)[C@@H]1C[C@@H](O)CN1 32602 [0,0,0,1,0,0|3,0,0]=4 113 B9R1.35 NC(=O)[C@@H]1C[C@@H](O)CN1 P11754 [0,0,0,1,0,0|3,0,0]=4 114 B9R1.35 NC(=O)[C@@H]1C[C@H](F)CN1 80487 [0,0,0,1,0,0|3,0,0]=4 115 B9R1.35 NC1CCC(C(=O)O)C1 31351 [0,0,0,1,0,0|1,0,0]=2 116 B9R1.35 NC1CCC(C(=O)O)C1 38978 [0,0,0,1,0,0|1,0,0]=2 117 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 73672 [0,0,0,1,0,0|1,0,0]=2 118 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 F16405 [0,0,0,1,0,0|1,0,0]=2 119 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 61228 [0,0,0,1,0,0|2,0,0]=3 120 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 BL003740 [0,0,0,1,0,0|2,0,0]=3 121 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 62349 [0,0,0,1,0,0|2,0,0]=3 122 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 62350 [0,0,0,1,0,0|2,0,0]=3 123 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 62351 [0,0,0,1,0,0|2,0,0]=3 124 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P17905 [0,0,0,1,0,0|2,0,0]=3 125 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 28866 [0,0,0,1,0,0|2,0,0]=3 126 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 37923 [0,0,0,1,0,0|2,0,0]=3 127 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62301 [0,0,0,1,0,0|2,0,0]=3 128 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62310 [0,0,0,1,0,0|2,0,0]=3 129 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62487 [0,0,0,1,0,0|2,0,0]=3 130 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 62488 [0,0,0,1,0,0|2,0,0]=3 131 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 36689 [0,0,0,1,0,0|2,0,1]=4 132 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 D77751 [0,0,0,1,0,0|2,0,1]=4 133 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P17107 [0,0,0,1,0,0|2,0,1]=4 134 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 60501 [0,0,0,1,0,0|2,0,1]=4 135 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 78331 [0,0,0,1,0,0|2,0,1]=4 136 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 86330 [0,0,0,1,0,0|2,0,1]=4 137 B9R1.35 O=C1CC[C@H](C(=O)O)C1 24489 [0,0,0,1,0,0|1,0,1]=3 138 B9R1.35 O=C1CC[C@H](C(=O)O)C1 P12600 [0,0,0,1,0,0|1,0,1]=3 139 B9R1.35 O=C1CC[C@H](C(=O)O)C1 P12601 [0,0,0,1,0,0|1,0,1]=3 140 B9R1.35 O=C1CN[C@H](C(=O)O)C1 D87765 [0,0,0,1,0,0|2,0,1]=4 141 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P10333 [0,0,0,1,0,0|2,0,1]=4 142 B9R1.49 CN1CCCC(=O)CC1 34283 [0,0,0,1,0,0|2,0,0]=3 143 B9R1.49 CN1CCC[C@H](O)CC1 63485 [0,0,0,1,0,0|2,0,1]=4 144 B9R1.49 CN1CCNC(=O)CC1 64338 [0,0,0,1,0,0|3,0,0]=4 145 B9R1.66 CC1(C)CC(=O)CCN1 90148 [0,0,0,1,0,0|2,0,0]=3 146 B9R1.66 CC1(C)CC(=O)CCO1 58123 [0,0,0,1,0,0|2,0,0]=3 147 B9R1.66 CC1(C)CCCC(=O)C1 F14897 [0,0,0,1,0,0|1,0,0]=2 148 B9R1.66 CC1(C)COCC(=O)N1 AC2025 [0,0,0,1,0,0|2,0,0]=3 149 B9R1.66 C[C@]1(O)CCOC(=O)C1 C76125 [0,0,0,1,0,0|3,0,0]=4 150 B9R1.85 CC(C)COC[C@H]1CO1 D96039 [0,0,0,1,0,0|2,0,1]=4 151 B7R0.6 C=C(C)CCC(=O)O 80208 [0,0,0,0,1,0|0,0,2]=3 152 B7R0.6 CC(=O)CCC(=O)O D70802 [0,0,0,0,1,0|1,0,1]=3 153 B7R0.6 CC(=O)CCC(=O)[O-] H10799 [0,0,0,0,1,0|1,0,2]=4 154 B7R0.6 CC(=O)CCC(C)=O D71099 [0,0,0,0,1,0|2,0,1]=4 155 B7R0.6 CC(=O)CCN(C)C D82201 [0,0,0,0,1,0|2,0,0]=3 156 B7R0.6 CC(=O)NCC(=O)O AC8343 [0,0,0,0,1,0|2,0,1]=4 157 B7R0.6 CC(=O)OCC(=O)O D81772 [0,0,0,0,1,0|2,0,1]=4 158 B7R0.6 CC(=O)SCC(=O)O H12044 [0,0,0,0,1,0|2,0,1]=4 159 B7R0.6 CC(C)CCB(O)O D70604 [0,0,0,0,1,0|1,0,1]=3 160 B7R0.6 CC(C)CCC(=O)O 28835 [0,0,0,0,1,0|0,0,0]=1 161 B7R0.6 CC(C)CC[C@H](C)O D91520 [0,0,0,0,1,0|1,0,1]=3 162 B7R0.6 CC(C)COC(=S)[S-] D97186 [0,0,0,0,1,0|1,2,0]=4 163 B7R0.6 CC(C)\C=C\C(=O)O D91297 [0,0,0,0,1,0|0,0,2]=3 164 B7R0.6 CC(O)CCC(C)O F17534 [0,0,0,0,1,0|2,0,1]=4 165 B7R0.6 CN(C)CCC(=O)O 30383 [0,0,0,0,1,0|1,0,0]=2 166 B7R0.6 CN(C)CCC(=O)O 35949 [0,0,0,0,1,0|1,0,0]=2 167 B7R0.6 C[C@H](O)CC[C@H](C)O T71918 [0,0,0,0,1,0|2,0,1]=4 168 B7R0.6 C[S+](C)CCC(=O)O 74954 [0,0,0,0,1,0|1,0,0]=2 169 B7R0.6 O=C(O)CCC(=O)O AB7710 [0,0,0,0,1,0|2,0,1]=4 170 B7R0.6 O=C(O)CCC(=O)O D80729 [0,0,0,0,1,0|2,0,1]=4 171 B7R0.6 O=C(O)CC[N+](=O)[O-] F17743 [0,0,0,0,1,0|3,0,0]=4 172 B9R0.55 CC(=O)CCCCC(=O)O AT14509 [0,0,0,0,0,1|1,0,1]=3 173 B9R0.55 CC(=O)NCCCC(=O)O D87839 [0,0,0,0,0,1|1,0,1]=3 174 B9R0.55 CC(=O)NCCCN(C)C AC5885 [0,0,0,0,0,1|2,0,0]=3 175 B9R0.55 CN(C)CCCCC(=O)O 29149 [0,0,0,0,0,1|1,0,0]=2 176 B9R0.55 CN(C)CCCCC(=O)O 31841 [0,0,0,0,0,1|1,0,0]=2 177 B9R0.55 N=C(N)NCCCC(=O)O D84250 [0,0,0,0,0,1|2,0,1]=4 178 B9R0.55 O=C(O)CCCCC(=O)O D70505 [0,0,0,0,0,1|2,0,1]=4 179 B6R0.4 C#CCCC(=O)O 90045 [2,0,0,0,0,0|0,0,2]=4 180 B6R0.4 C=CCCC(=O)O O12040 [2,0,0,0,0,0|0,0,2]=4 181 B6R0.4 CC(=O)CCCCl D77754 [2,0,0,0,0,0|2,0,0]=4 182 B6R0.4 CC(=O)CCCO 24602 [2,0,0,0,0,0|1,0,1]=4 183 B6R0.4 CC(C)CCCBr O10389 [2,0,0,0,0,0|1,0,0]=3 184 B6R0.4 CC(C)CCCO F20439 [2,0,0,0,0,0|0,0,0]=2 185 B6R0.4 CC(C)NCCCl 20398 [2,0,0,0,0,0|2,0,0]=4 186 B6R0.4 CC(C)NCCO D78491 [2,0,0,0,0,0|1,0,0]=3 187 B6R0.4 CCC#CC(=O)O D84135 [2,0,0,0,0,0|0,0,2]=4 188 B6R0.4 CCCCB(O)O 33151 [2,0,0,0,0,0|1,0,1]=4 189 B6R0.4 CCCCC(=N)N 31933 [2,0,0,0,0,0|2,0,0]=4 190 B6R0.4 CCCCC(=N)N W16181 [2,0,0,0,0,0|2,0,0]=4 191 B6R0.4 CCCCC(=O)[O-] F16484 [2,0,0,0,0,0|0,0,1]=3 192 B6R0.4 CCCCC(N)=O A10835 [2,0,0,0,0,0|1,0,0]=3 193 B6R0.4 CCCNC(C)=O D97464 [2,0,0,0,0,0|2,0,0]=4 194 B6R0.4 CCCOC(N)=O F16337 [2,0,0,0,0,0|2,0,0]=4 195 B6R0.4 CCCSC(C)=O D92148 [2,0,0,0,0,0|2,0,0]=4 196 B6R0.4 CCOCC(C)C D93520 [2,0,0,0,0,0|1,0,1]=4 197 B6R0.4 CCSCC(=O)O D95699 [2,0,0,0,0,0|1,0,0]=3 198 B6R0.4 CC\C=C\C(=O)O D72497 [2,0,0,0,0,0|0,0,2]=4 199 B6R0.4 CC\C=C\C(=O)O P17755 [2,0,0,0,0,0|0,0,2]=4 200 B6R0.4 CN(C)CCCBr 25428 [2,0,0,0,0,0|2,0,0]=4 201 B6R0.4 CN(C)CCCCl 23626 [2,0,0,0,0,0|2,0,0]=4 202 B6R0.4 CN(C)CCCCl AC7814 [2,0,0,0,0,0|2,0,0]=4 203 B6R0.4 CN(C)CCCS D93440 [2,0,0,0,0,0|1,1,0]=4 204 B6R0.4 CNCCC(=O)O 29150 [2,0,0,0,0,0|1,0,0]=3 205 B6R0.4 CNCCC(=O)O C76064 [2,0,0,0,0,0|1,0,0]=3 206 B6R0.4 COCCC(=O)O F14687 [2,0,0,0,0,0|1,0,0]=3 207 B6R0.4 CSCCC(=O)O D87669 [2,0,0,0,0,0|1,0,0]=3 208 B6R0.4 CSCCC(C)=O D91573 [2,0,0,0,0,0|2,0,0]=4 209 B6R0.4 C[C@H](Br)CCCBr F14613 [2,0,0,0,0,0|2,0,0]=4 210 B6R0.4 C[C@H](O)CCCO 22874 [2,0,0,0,0,0|1,0,0]=3 211 B6R0.4 C\C=C\CC(=O)O D92067 [2,0,0,0,0,0|0,0,2]=4 212 B6R0.4 N#CCCC(=O)O 81998 [2,0,0,0,0,0|1,0,1]=4 213 B6R0.4 NCCCC(=O)O D70585 [2,0,0,0,0,0|1,0,0]=3 214 B6R0.4 O=C(Cl)CCCBr P19996 [2,0,0,0,0,0|2,0,0]=4 215 B6R0.4 O=C(O)CCCBr 20498 [2,0,0,0,0,0|1,0,0]=3 216 B6R0.4 O=C(O)CCCCl F19286 [2,0,0,0,0,0|1,0,0]=3 217 B6R0.4 O=C(O)CCCS F20547 [2,0,0,0,0,0|1,0,0]=3 218 B6R0.6 C=CCCCCBr F14895 [2,0,0,0,0,0|2,0,0]=4 219 B6R0.6 C=CCCCCCl N11935 [2,0,0,0,0,0|2,0,0]=4 220 B6R0.6 C=CCCCCO 35574 [2,0,0,0,0,0|2,0,0]=4 221 B6R0.6 CCCC=CC=O D78252 [2,0,0,0,0,0|0,0,2]=4 222 B6R0.6 CCCCCCI F20355 [2,0,0,0,0,0|1,0,1]=4 223 B6R0.6 CCCCCCN F19564 [2,0,0,0,0,0|1,0,1]=4 224 B6R0.6 CCCCCNC D91584 [2,0,0,0,0,0|2,0,0]=4 225 B6R0.6 CCCNCCO C10761 [2,0,0,0,0,0|1,0,1]=4 226 B6R0.6 CCNCCCO 31655 [2,0,0,0,0,0|1,0,1]=4 227 B6R0.6 CCOCCCO D95933 [2,0,0,0,0,0|1,0,1]=4 228 B6R0.6 CNCCCCO F10210 [2,0,0,0,0,0|1,0,1]=4 229 B6R0.6 COCCCCO D78159 [2,0,0,0,0,0|1,0,1]=4 230 B6R0.6 NCCCCCO I11482 [2,0,0,0,0,0|1,0,1]=4 231 B6R0.6 O=CCCCCCl C10094 [2,0,0,0,0,0|1,0,0]=3 232 B6R0.6 O=CCCCCO F19841 [2,0,0,0,0,0|1,0,0]=3 233 B6R0.6 OCCCCCBr 23140 [2,0,0,0,0,0|1,0,1]=4 234 B6R0.6 OCCCCCCl O11412 [2,0,0,0,0,0|1,0,1]=4 235 B8R0.5 CCOC(=O)CC(=O)O F20358 [1,1,0,0,0,0|1,0,1]=4 236 B8R0.5 CCS[C@@H](C)CC(=O)O D80779 [1,1,0,0,0,0|1,0,0]=3 237 B8R0.6 C#CCCCC(=O)OC C90747 [1,1,0,0,0,0|0,0,2]=4 238 B8R0.6 C=CC(=O)CCCCC D71008 [1,1,0,0,0,0|1,0,0]=3 239 B8R0.6 C=CC(=O)NCCCC D82024 [1,1,0,0,0,0|2,0,0]=4 240 B8R0.6 C=CCCCC(=O)OC H11902 [1,1,0,0,0,0|0,0,2]=4 241 B8R0.6 C=C[C@@H](O)CCCCC D91822 [1,1,0,0,0,0|1,0,1]=4 242 B8R0.6 CCCCC[C@@H](O)CC D78240 [1,1,0,0,0,0|1,0,1]=4 243 B8R0.6 CCCCNC(=O)CC D88679 [1,1,0,0,0,0|2,0,0]=4 244 B8R0.6 CCCCNC(=O)CCl 23765 [1,1,0,0,0,0|2,0,0]=4 245 B8R0.6 CCCCOC(=O)CN F52077 [1,1,0,0,0,0|2,0,0]=4 246 B8R0.6 CCCCOC(=O)CO D70201 [1,1,0,0,0,0|1,0,0]=3 247 B8R0.6 CCC\C=C\C(=O)OC 28979 [1,1,0,0,0,0|0,0,2]=4 248 B8R0.6 CCC\C=C\C(=O)OC AC7684 [1,1,0,0,0,0|0,0,2]=4 249 B8R0.6 CCNCCC(=O)OC 31591 [1,1,0,0,0,0|1,0,0]=3 250 B8R0.6 CC\C=C\CC(=O)OC D93382 [1,1,0,0,0,0|0,0,2]=4 251 B8R0.6 CNCCCC(=O)OC AB9747 [1,1,0,0,0,0|1,0,0]=3 252 B8R0.6 COC(=O)CCCC#N 32622 [1,1,0,0,0,0|1,0,1]=4 253 B8R0.6 COC(=O)CCCCBr 76669 [1,1,0,0,0,0|1,0,0]=3 254 B8R0.6 COC(=O)CCCCCl D75917 [1,1,0,0,0,0|1,0,0]=3 255 B8R0.6 COC(=O)CCCCN 76218 [1,1,0,0,0,0|1,0,0]=3 256 B8R0.6 COC(=O)COCCCl 39408 [1,1,0,0,0,0|2,0,0]=4 257 B8R0.6 COCCCC(=O)OC F14920 [1,1,0,0,0,0|1,0,0]=3 258 B8R0.6 OCCCC[C@H](O)CO 75130 [1,1,0,0,0,0|1,0,1]=4 259 B8R0.7 C#CCCCCC(=O)O 76366 [1,1,0,0,0,0|0,0,1]=3 260 B8R0.7 C=CCCCCC(=O)O I11996 [1,1,0,0,0,0|0,0,1]=3 261 B8R0.7 CC(=O)OCCCCBr F16811 [1,1,0,0,0,0|2,0,0]=4 262 B8R0.7 CC(=O)OCCCCCl H10679 [1,1,0,0,0,0|2,0,0]=4 263 B8R0.7 CC(C)CCCCCO A10851 [1,1,0,0,0,0|0,0,1]=3 264 B8R0.7 CC(C)NCCCCO F10470 [1,1,0,0,0,0|0,0,1]=3 265 B8R0.7 CCCCCCB(O)O 33195 [1,1,0,0,0,0|1,0,1]=4 266 B8R0.7 CCCCCCC(=O)Cl A10863 [1,1,0,0,0,0|1,0,0]=3 267 B8R0.7 CCCCCCC(=O)[O-] D90422 [1,1,0,0,0,0|0,0,1]=3 268 B8R0.7 CCCCCCC(N)=O D93021 [1,1,0,0,0,0|1,0,0]=3 269 B8R0.7 CCCCCC[C@H](C)O AC1155 [1,1,0,0,0,0|1,0,1]=4 270 B8R0.7 CCCCCC[C@H](C)O D71187 [1,1,0,0,0,0|1,0,1]=4 271 B8R0.7 CCCCCC[C@H](C)O D81747 [1,1,0,0,0,0|1,0,1]=4 272 B8R0.7 CCCCCOC(=O)Cl D89273 [1,1,0,0,0,0|1,0,0]=3 273 B8R0.7 CCCCCOC(=S)[S-] D88265 [1,1,0,0,0,0|0,2,0]=4 274 B8R0.7 CCCCOCC(=O)O AC1559 [1,1,0,0,0,0|0,0,0]=2 275 B8R0.7 CCCC\C=C\C(=O)O D90864 [1,1,0,0,0,0|0,0,1]=3 276 B8R0.7 COCCOCC(=O)O D74540 [1,1,0,0,0,0|1,0,0]=3 277 B8R0.7 CSCCCOC(C)=O D91595 [1,1,0,0,0,0|2,0,0]=4 278 B8R0.7 N#CCCNCC(=O)O AB6918 [1,1,0,0,0,0|1,0,1]=4 279 B8R0.7 NC(=O)CCCCCBr 74914 [1,1,0,0,0,0|1,0,0]=3 280 B8R0.7 NCCNCCC(=O)[O-] F16459 [1,1,0,0,0,0|1,0,1]=4 281 B8R0.7 O=C(Cl)CCCCCBr D88888 [1,1,0,0,0,0|1,0,0]=3 282 B8R0.7 O=C(O)CCCCCBr F11242 [1,1,0,0,0,0|0,0,0]=2 283 B8R0.7 O=C(O)CCCCCCl D77823 [1,1,0,0,0,0|0,0,0]=2 284 B8R0.7 O=C(O)CCCCCO S10488 [1,1,0,0,0,0|0,0,0]=2 285 B8R0.7 O=C(O)CCNCCO D94998 [1,1,0,0,0,0|1,0,0]=3 286 B8R0.7 O=C([O-])CCCCCO Y10610 [1,1,0,0,0,0|0,0,1]=3 287 B8R0.8 CCCC[C@H](Br)C(=O)O H11951 [1,1,0,0,0,0|0,0,0]=2 288 B8R0.8 CCCC[C@H](C)C(=O)O D91409 [1,1,0,0,0,0|0,0,0]=2 289 B8R0.8 CCCC[C@H](N)C(=O)O 73275 [1,1,0,0,0,0|0,0,0]=2 290 B8R0.8 CCCC[C@H](N)C(=O)O FD3031 [1,1,0,0,0,0|0,0,0]=2 291 B8R0.8 CCCC[C@H](N)C(=O)O FD3085 [1,1,0,0,0,0|0,0,0]=2 292 B8R0.8 CSCCC(O)C(=O)[O-] A51087 [1,1,0,0,0,0|1,0,1]=4 293 B8R0.8 CSCC[C@H](N)C(=O)O 30742 [1,1,0,0,0,0|1,0,0]=3 294 B8R0.8 CSCC[C@H](N)C(=O)O D70895 [1,1,0,0,0,0|1,0,0]=3 295 B8R0.8 CSCC[C@H](N)C(=O)O D72471 [1,1,0,0,0,0|1,0,0]=3 296 B8R0.8 CSCC[C@H](N)C(=O)[O-] D70450 [1,1,0,0,0,0|1,0,1]=4 297 B8R0.8 CSCC[C@H](N)C(N)=O F10669 [1,1,0,0,0,0|2,0,0]=4 298 B8R0.8 CSCC[C@H](O)C(=O)O H11809 [1,1,0,0,0,0|1,0,0]=3 299 B8R0.8 C[Se]CC[C@H](N)C(=O)O D92258 [1,1,0,0,0,0|1,0,0]=3 300 B8R0.8 NCCC[C@H](N)C(=O)O 28202 [1,1,0,0,0,0|1,0,0]=3 301 B8R0.8 NCCC[C@H](N)C(=O)O 28697 [1,1,0,0,0,0|1,0,0]=3 302 B8R0.8 NCCC[C@H](N)C(=O)O AC1496 [1,1,0,0,0,0|1,0,0]=3 303 B8R0.8 NCCC[C@H](N)C(=O)O D70545 [1,1,0,0,0,0|1,0,0]=3 304 B8R0.8 NCCC[C@H](N)C(=O)O D91796 [1,1,0,0,0,0|1,0,0]=3 305 B8R0.8 NCCC[C@H](N)C(=O)O F17224 [1,1,0,0,0,0|1,0,0]=3 306 B8R0.9 CCC(=O)CCC(=O)O D93322 [1,1,0,0,0,0|0,0,1]=3 307 B8R0.9 CN(C)CCN(C)C=O 60064 [1,1,0,0,0,0|2,0,0]=4 308 B8R0.9 COC(=O)CCC(=O)O 73736 [1,1,0,0,0,0|1,0,1]=4 309 B8R0.9 NCC(=O)CCC(=O)O 22878 [1,1,0,0,0,0|1,0,1]=4 310 B8R0.21 CC(C)(S)CCOC=O D70907 [1,1,0,0,0,0|1,0,0]=3 311 B8R0.21 CCCCCS(=O)(=O)[O-] F10023 [1,1,0,0,0,0|1,0,1]=4 312 B8R0.21 CCCCCS(=O)(=O)[O-] F10035 [1,1,0,0,0,0|1,0,1]=4 313 B8R0.21 O=S(=O)(O)CCCCO F11795 [1,1,0,0,0,0|2,0,0]=4 314 B8R0.23 CC(=O)C(=O)CC(C)C D84272 [0,1,0,0,1,0|1,0,1]=4 315 B8R0.23 CC(=O)CC(=O)C(C)C 76315 [0,1,0,0,1,0|1,0,1]=4 316 B8R0.23 CC(=O)C[C@H](C)C(=O)O P10084 [0,1,0,0,1,0|1,0,1]=4 317 B8R0.23 CC(=O)[C@@H](C)CC(=O)O T72797 [0,1,0,0,1,0|1,0,1]=4 318 B8R0.23 CC(C)CC(=O)C(=O)O D82408 [0,1,0,0,1,0|0,0,1]=3 319 B8R0.23 CC(C)CC(=O)C(=O)[O-] F10915 [0,1,0,0,1,0|0,0,2]=4 320 B8R0.23 CC(C)C[C@H](Br)C(=O)O 36197 [0,1,0,0,1,0|0,0,0]=2 321 B8R0.23 CC(C)C[C@H](Br)C(=O)O C74469 [0,1,0,0,1,0|0,0,0]=2 322 B8R0.23 CC(C)C[C@H](N)C(=O)O 29890 [0,1,0,0,1,0|0,0,0]=2 323 B8R0.23 CC(C)C[C@H](N)C(=O)O AC7886 [0,1,0,0,1,0|0,0,0]=2 324 B8R0.23 CC(C)C[C@H](N)C(N)=O 20044 [0,1,0,0,1,0|1,0,0]=3 325 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21869 [0,1,0,0,1,0|1,0,0]=3 326 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21910 [0,1,0,0,1,0|1,0,0]=3 327 B8R0.23 CC(C)C[C@H](N)C(N)=O FD3059 [0,1,0,0,1,0|1,0,0]=3 328 B8R0.23 CC(C)C[C@H](O)C(=O)O D87748 [0,1,0,0,1,0|0,0,0]=2 329 B8R0.23 CC(C)C[C@H](O)C(=O)O F14883 [0,1,0,0,1,0|0,0,0]=2 330 B8R0.23 CC(C)C[C@H](O)C(=O)O S10037 [0,1,0,0,1,0|0,0,0]=2 331 B8R0.23 CC(C)NC(=O)C(=O)O AC5819 [0,1,0,0,1,0|1,0,1]=4 332 B8R0.23 CC(C)[C@@H](N)CC(=O)O 28879 [0,1,0,0,1,0|0,0,0]=2 333 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62352 [0,1,0,0,1,0|0,0,0]=2 334 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62354 [0,1,0,0,1,0|0,0,0]=2 335 B8R0.23 CS(=O)C[C@H](N)C(=O)O D87103 [0,1,0,0,1,0|2,0,0]=4 336 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 25533 [0,1,0,0,1,0|1,0,0]=3 337 B8R0.23 C\C(=C/C(C)C)C(=O)O D83819 [0,1,0,0,1,0|0,0,2]=4 338 B8R0.29 CC(C)(C)CCC(=O)O AB7068 [0,1,0,0,1,0|0,0,0]=2 339 B8R0.29 CC(C)(C)NCC(=O)O FD21623 [0,1,0,0,1,0|1,0,0]=3 340 B8R0.29 CC(C)(C)OCC(=O)O D70768 [0,1,0,0,1,0|1,0,0]=3 341 B8R0.29 CC(C)(C)\C=C\C(=O)O Y13469 [0,1,0,0,1,0|0,0,2]=4 342 B8R0.29 CC(C)(N)CNC(N)=O 46043 [0,1,0,0,1,0|2,0,0]=4 343 B8R0.29 CC(C)CCS(=O)(=O)Cl D82374 [0,1,0,0,1,0|1,0,1]=4 344 B8R0.29 CS(=O)(=O)CCC(=O)O 71326 [0,1,0,0,1,0|2,0,0]=4 345 B8R0.29 O=C(O)CCC(Cl)(Cl)Cl D95675 [0,1,0,0,1,0|2,0,0]=4 346 B8R0.29 O=C(O)CCC(F)(F)F 69294 [0,1,0,0,1,0|2,0,0]=4 347 B10R0.55 C=CC(=O)NCCCN(C)C S12369 [0,1,0,0,0,1|2,0,0]=4 348 B10R0.55 COC(=O)CCCCC(=O)O O11605 [0,1,0,0,0,1|1,0,1]=4 349 B10R0.96 CC(=O)CC(=O)OCC(C)C D88331 [0,1,0,0,0,1|1,0,1]=4 350 B10R0.96 CC(C)CC(=O)NCC(=O)O S10569 [0,1,0,0,0,1|0,0,1]=3 351 B10R0.96 CN(C)NC(=O)CCC(=O)O H10499 [0,1,0,0,0,1|1,0,1]=4 352 B10R0.3 CCCC(=O)CCCC(=O)O D93029 [0,2,0,0,0,0|1,0,1]=4 353 B10R0.3 CCOC(=O)CCCC(=O)O 73291 [0,2,0,0,0,0|1,0,1]=4 354 B10R0.3 CCOC(=O)CCCC(C)=O 95732 [0,2,0,0,0,0|1,0,1]=4 355 B10R0.44 COC(=O)CC(=O)CC(C)C S11515 [0,2,0,0,0,0|0,0,1]=3 356 B10R0.44 COC(=O)C[C@@H](C)CC(=O)O 69426 [0,2,0,0,0,0|1,0,1]=4 357 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O 28878 [0,2,0,0,0,0|1,0,1]=4 358 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O 43933 [0,2,0,0,0,0|1,0,1]=4 359 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O FD21482 [0,2,0,0,0,0|1,0,1]=4 360 B10R0.65 C=C[C@@](C)(O)CCCC(C)C D92990 [0,2,0,0,0,0|1,0,1]=4 361 B10R0.65 CC[C@](C)(O)CCCC(C)C D78122 [0,2,0,0,0,0|1,0,1]=4 362 B10R0.77 CCN(CC)CCCC(C)=O F16219 [0,2,0,0,0,0|2,0,0]=4 363 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 23115 [0,2,0,0,0,0|1,0,1]=4 364 B10R0.82 COC(=O)CC[C@H](N)C(=O)O FD21425 [0,2,0,0,0,0|1,0,1]=4 365 B10R0.82 COC(=O)CC[C@H](N)C(=O)O FD21478 [0,2,0,0,0,0|1,0,1]=4 366 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O 74096 [0,2,0,0,0,0|1,0,0]=3 367 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O F10712 [0,2,0,0,0,0|1,0,0]=3 368 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O FD21239 [0,2,0,0,0,0|1,0,0]=3 369 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O FD21275 [0,2,0,0,0,0|1,0,0]=3 370 B10R0.92 CP(=O)(O)CCC(N)C(=O)O F20360 [0,2,0,0,0,0|2,0,0]=4 371 B10R0.92 CS(=O)(=O)CC[C@H](N)C(=O)O D91280 [0,2,0,0,0,0|2,0,0]=4 372 B10R0.92 CS(=O)(=O)CC[C@H](N)C(=O)O F11012 [0,2,0,0,0,0|2,0,0]=4 373 B10R0.31 CC(C)(C)OC(=O)CC(=O)O F14692 [0,2,0,0,0,0|1,0,1]=4 374 B10R0.31 C[C@H](CC(=O)Cl)CC(C)(C)C D92424 [0,2,0,0,0,0|1,0,0]=3 375 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)O D70668 [0,2,0,0,0,0|1,0,0]=3 376 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)O D95825 [0,2,0,0,0,0|1,0,0]=3 377 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)[O-] 43599 [0,2,0,0,0,0|1,0,1]=4 378 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)[O-] AC8488 [0,2,0,0,0,0|1,0,1]=4 379 B10R0.70 CC(C)C[C@H](CN)CC(=O)O 67949 [0,2,0,0,0,0|0,0,0]=2 380 B8R1.1 CC[C@H]1CCC(=O)O1 AC2069 [1,0,0,1,0,0|0,0,0]=2 381 B8R1.1 CN1CC[C@H](CO)C1 71688 [1,0,0,1,0,0|1,0,1]=4 382 B8R1.1 NC[C@H]1CCC(=O)N1 29046 [1,0,0,1,0,0|2,0,0]=4 383 B8R1.1 O=C1CC[C@H](CBr)N1 54799 [1,0,0,1,0,0|2,0,0]=4 384 B8R1.1 O=C1CC[C@H](CBr)N1 FD1199 [1,0,0,1,0,0|2,0,0]=4 385 B8R1.1 O=C1CC[C@H](CO)N1 65450 [1,0,0,1,0,0|2,0,0]=4 386 B8R1.1 O=C1CC[C@H](CO)N1 65451 [1,0,0,1,0,0|2,0,0]=4 387 B8R1.1 O=C1CC[C@H](CO)N1 78078 [1,0,0,1,0,0|2,0,0]=4 388 B8R1.1 O=C1CC[C@H](CO)O1 60100 [1,0,0,1,0,0|1,0,0]=3 389 B8R1.1 O=C1CC[C@H](CO)O1 60102 [1,0,0,1,0,0|1,0,0]=3 390 B8R1.1 O=C1NC[C@H](CCl)O1 74052 [1,0,0,1,0,0|2,0,0]=4 391 B8R1.1 O=C1NC[C@H](CCl)O1 D78281 [1,0,0,1,0,0|2,0,0]=4 392 B8R1.1 O=C1NC[C@H](CO)O1 30493 [1,0,0,1,0,0|2,0,0]=4 393 B8R1.1 O=C1OC[C@H](CO)O1 S12081 [1,0,0,1,0,0|2,0,0]=4 394 B8R1.4 CC1=CC(=O)CCC1 S10448 [1,0,0,1,0,0|0,0,2]=4 395 B8R1.4 CC1CC(O)CCO1 32162 [1,0,0,1,0,0|1,0,1]=4 396 B8R1.4 CC1CCCC(N)C1 33432 [1,0,0,1,0,0|1,0,1]=4 397 B8R1.4 CN1CCCC(=O)C1 25967 [1,0,0,1,0,0|1,0,0]=3 398 B8R1.4 CN1CCC[C@H](O)C1 37176 [1,0,0,1,0,0|1,0,1]=4 399 B8R1.4 CN1CCC[C@H](O)C1 37177 [1,0,0,1,0,0|1,0,1]=4 400 B8R1.4 CN1CCC[C@H](O)C1 37178 [1,0,0,1,0,0|1,0,1]=4 401 B8R1.4 CN1CCNC(=O)C1 23552 [1,0,0,1,0,0|2,0,0]=4 402 B8R1.4 CN1CCOC(=O)C1 70849 [1,0,0,1,0,0|2,0,0]=4 403 B8R1.4 C[C@H]1CC(=O)CCN1 55931 [1,0,0,1,0,0|1,0,0]=3 404 B8R1.4 C[C@H]1CCCC(=O)C1 33413 [1,0,0,1,0,0|0,0,0]=2 405 B8R1.4 C[C@H]1CCCC(=O)N1 P10077 [1,0,0,1,0,0|1,0,0]=3 406 B8R1.4 C[C@H]1CCCC(=O)O1 D90945 [1,0,0,1,0,0|0,0,0]=2 407 B8R1.4 C[C@H]1COCC(=O)N1 88852 [1,0,0,1,0,0|2,0,0]=4 408 B8R1.4 C[C@H]1COCC(=O)N1 88853 [1,0,0,1,0,0|2,0,0]=4 409 B8R1.4 C[C@H]1C[C@@H](O)CCO1 D78943 [1,0,0,1,0,0|1,0,1]=4 410 B8R1.4 NC1CCCC(O)C1 20373 [1,0,0,1,0,0|1,0,1]=4 411 B8R1.4 NC1CCCC(O)C1 51096 [1,0,0,1,0,0|1,0,1]=4 412 B8R1.4 N[C@H]1CCNC(=O)C1 28187 [1,0,0,1,0,0|2,0,0]=4 413 B8R1.4 N[C@H]1CCNC(=O)C1 62308 [1,0,0,1,0,0|2,0,0]=4 414 B8R1.4 O=C1CCCC(=O)C1 70018 [1,0,0,1,0,0|1,0,1]=4 415 B8R1.4 O=C1C[C@@H](O)CCN1 68726 [1,0,0,1,0,0|2,0,0]=4 416 B8R1.4 OC1CCCC(O)C1 F17088 [1,0,0,1,0,0|1,0,1]=4 417 B8R1.7 CC(=O)C1CCCC1 83754 [1,0,0,1,0,0|1,0,0]=3 418 B8R1.7 CC(=O)N1CCCC1 A12496 [1,0,0,1,0,0|2,0,0]=4 419 B8R1.7 CC(C)[C@@H]1CCCN1 AR1076 [1,0,0,1,0,0|1,0,1]=4 420 B8R1.7 C[C@H](O)C1CCCC1 W16248 [1,0,0,1,0,0|1,0,1]=4 421 B8R1.7 NC(=O)C1CCCC1 20928 [1,0,0,1,0,0|1,0,0]=3 422 B8R1.7 NC(=O)[C@@H]1CCCN1 59577 [1,0,0,1,0,0|2,0,0]=4 423 B8R1.7 NC(=O)[C@@H]1CCCN1 59579 [1,0,0,1,0,0|2,0,0]=4 424 B8R1.7 NC(=O)[C@@H]1CCCN1 59581 [1,0,0,1,0,0|2,0,0]=4 425 B8R1.7 NC(=O)[C@@H]1CCCN1 AC8100 [1,0,0,1,0,0|2,0,0]=4 426 B8R1.7 NC(=O)[C@@H]1CCCN1 F10562 [1,0,0,1,0,0|2,0,0]=4 427 B8R1.7 NC(=O)[C@@H]1CCCN1 P10052 [1,0,0,1,0,0|2,0,0]=4 428 B8R1.7 NC(=O)[C@@H]1CCCO1 30997 [1,0,0,1,0,0|2,0,0]=4 429 B8R1.7 NC(=O)[C@H]1CCNC1 37189 [1,0,0,1,0,0|2,0,0]=4 430 B8R1.7 NC(=O)[C@H]1CCNC1 83250 [1,0,0,1,0,0|2,0,0]=4 431 B8R1.7 O=C(Cl)C1CCCC1 D89509 [1,0,0,1,0,0|1,0,0]=3 432 B8R1.7 O=C(O)C1=CCCC1 C10074 [1,0,0,1,0,0|0,0,2]=4 433 B8R1.7 O=C(O)C1CC=CC1 68357 [1,0,0,1,0,0|0,0,2]=4 434 B8R1.7 O=C(O)C1CCCC1 34069 [1,0,0,1,0,0|0,0,0]=2 435 B8R1.7 O=C(O)[C@@H]1CCCN1 30759 [1,0,0,1,0,0|1,0,0]=3 436 B8R1.7 O=C(O)[C@@H]1CCCN1 69586 [1,0,0,1,0,0|1,0,0]=3 437 B8R1.7 O=C(O)[C@@H]1CCCN1 P17692 [1,0,0,1,0,0|1,0,0]=3 438 B8R1.7 O=C(O)[C@@H]1CCCO1 30805 [1,0,0,1,0,0|1,0,0]=3 439 B8R1.7 O=C(O)[C@@H]1CCCO1 66521 [1,0,0,1,0,0|1,0,0]=3 440 B8R1.7 O=C(O)[C@@H]1CCCO1 74188 [1,0,0,1,0,0|1,0,0]=3 441 B8R1.7 O=C(O)[C@@H]1CCCS1 72166 [1,0,0,1,0,0|1,0,0]=3 442 B8R1.7 O=C(O)[C@@H]1CSCN1 26064 [1,0,0,1,0,0|2,0,0]=4 443 B8R1.7 O=C(O)[C@@H]1CSCN1 D97373 [1,0,0,1,0,0|2,0,0]=4 444 B8R1.7 O=C(O)[C@@H]1CSCN1 O10231 [1,0,0,1,0,0|2,0,0]=4 445 B8R1.7 O=C(O)[C@H]1CCNC1 27256 [1,0,0,1,0,0|1,0,0]=3 446 B8R1.7 O=C(O)[C@H]1CCNC1 65300 [1,0,0,1,0,0|1,0,0]=3 447 B8R1.7 O=C(O)[C@H]1CCNC1 65301 [1,0,0,1,0,0|1,0,0]=3 448 B8R1.7 O=C(O)[C@H]1CCNC1 65434 [1,0,0,1,0,0|1,0,0]=3 449 B8R1.7 O=C(O)[C@H]1CCOC1 66518 [1,0,0,1,0,0|1,0,0]=3 450 B8R1.7 O=C(O)[C@H]1NCCS1 F10465 [1,0,0,1,0,0|2,0,0]=4 451 B8R1.7 OB(O)C1CCCC1 32725 [1,0,0,1,0,0|1,0,1]=4 452 B8R1.19 CC1(C)CCCC1=O F16056 [1,0,0,1,0,0|0,0,0]=2 453 B8R1.19 CC1(C)CCC[C@@H]1O D79629 [1,0,0,1,0,0|0,0,1]=3 454 B8R1.19 CC1(C)CCOC1=O 20702 [1,0,0,1,0,0|1,0,0]=3 455 B8R1.22 C=C1OCCCCO1 A10906 [1,0,0,1,0,0|2,0,0]=4 456 B8R1.22 C[C@H]1CCCNCC1 72644 [1,0,0,1,0,0|2,0,0]=4 457 B8R1.22 O=C1C=CCCCC1 S10329 [1,0,0,1,0,0|1,0,1]=4 458 B8R1.22 O=C1CCCCCN1 D70254 [1,0,0,1,0,0|1,0,0]=3 459 B8R1.22 O=C1CCCCCO1 D70255 [1,0,0,1,0,0|0,0,0]=2 460 B8R1.22 O=C1CCCNCC1 VT1100 [1,0,0,1,0,0|2,0,0]=4 461 B8R1.22 O=C1CCNCCN1 23498 [1,0,0,1,0,0|2,0,0]=4 462 B8R1.22 O=C1CCOCCN1 F13212 [1,0,0,1,0,0|2,0,0]=4 463 B8R1.22 O=C1CCSCCN1 W16383 [1,0,0,1,0,0|2,0,0]=4 464 B8R1.22 O=C1CNCCCN1 71619 [1,0,0,1,0,0|2,0,0]=4 465 B8R1.22 O=C1CNCCCN1 86465 [1,0,0,1,0,0|2,0,0]=4 466 B8R1.22 OC1CCCCCC1 D89285 [1,0,0,1,0,0|1,0,1]=4 467 B8R1.34 O=C(O)C=C1CCC1 37801 [1,0,0,1,0,0|0,0,2]=4 468 B8R1.34 O=C(O)CC1CCC1 AB3606 [1,0,0,1,0,0|0,0,0]=2 469 B8R1.35 O=C(O)CCC1CC1 68386 [1,0,0,1,0,0|0,0,0]=2 470 B8R1.35 O=C(O)\C=C\C1CC1 P15370 [1,0,0,1,0,0|0,0,2]=4 471 B8R1.72 CC1(C)CCCNC1 52404 [1,0,0,1,0,0|2,0,0]=4 472 B8R1.72 CC1(C)CNCCO1 P11839 [1,0,0,1,0,0|1,0,1]=4 473 B8R1.72 CC1(O)CCCCC1 FD14069 [1,0,0,1,0,0|1,0,1]=4 474 B8R1.3 CC1CCC(=O)CC1 P20542 [0,0,0,1,1,0|1,0,0]=3 475 B8R1.3 CN1CCC(=O)CC1 67677 [0,0,0,1,1,0|2,0,0]=4 476 B8R1.3 NC1CCC(=O)CC1 24439 [0,0,0,1,1,0|2,0,0]=4 477 B8R1.3 N[C@H]1CCC(=O)NC1 P10247 [0,0,0,1,1,0|2,0,0]=4 478 B8R1.3 O=C1CCC(O)CC1 24546 [0,0,0,1,1,0|2,0,0]=4 479 B8R1.3 O=C1CC[C@H](O)CN1 62216 [0,0,0,1,1,0|2,0,0]=4 480 B8R1.3 O=C1CC[C@H](O)CN1 62217 [0,0,0,1,1,0|2,0,0]=4 481 B8R1.23 C=C1CC(C(=O)O)C1 66669 [0,0,0,1,1,0|0,0,2]=4 482 B8R1.23 CC1CC(C(=O)O)C1 84166 [0,0,0,1,1,0|0,0,0]=2 483 B8R1.23 CN1CC(C(=O)O)C1 26233 [0,0,0,1,1,0|1,0,0]=3 484 B8R1.23 O=C(O)C1CC(Cl)C1 P10434 [0,0,0,1,1,0|1,0,0]=3 485 B8R1.23 O=C(O)C1CC(O)C1 25649 [0,0,0,1,1,0|1,0,0]=3 486 B8R1.23 O=C(O)[C@H]1C[C@@H](O)C1 38898 [0,0,0,1,1,0|1,0,0]=3 487 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 P12186 [0,0,0,1,1,0|1,0,0]=3 488 B8R1.23 O=C1CC(C(=O)O)C1 64806 [0,0,0,1,1,0|1,0,1]=4 489 B8R1.51 CC1(C)CNC(=O)C1 30628 [0,0,0,1,1,0|2,0,0]=4 490 B8R1.51 C[C@H]1CCS(=O)(=O)C1 F14688 [0,0,0,1,1,0|1,0,1]=4 491 B8R1.77 CC1(C)CC1C(N)=O 60322 [0,0,0,1,1,0|1,0,0]=3 492 B8R1.77 CC1(C)C[C@@H]1C(=O)O CL4550 [0,0,0,1,1,0|0,0,0]=2 493 B8R1.77 CC1(C)C[C@@H]1C(=O)O P17495 [0,0,0,1,1,0|0,0,0]=2 494 B8R1.77 CC1(C)C[C@@H]1C(N)=O 36676 [0,0,0,1,1,0|1,0,0]=3 495 B8R1.77 O=C(O)[C@H]1CC1(F)F 71486 [0,0,0,1,1,0|2,0,0]=4 496 B10R1.54 CC(C)CC1OCC(C)O1 D91211 [0,0,0,1,0,1|1,0,1]=4 497 B10R1.54 CC(C)C[C@@H]1CNC(=O)C1 21282 [0,0,0,1,0,1|1,0,0]=3 498 B10R1.54 CC(C)C[C@@H]1CNC(=O)C1 Y10581 [0,0,0,1,0,1|1,0,0]=3 499 B10R1.54 CC(C)C[C@H]1COC(=O)N1 AC1174 [0,0,0,1,0,1|1,0,0]=3 500 B10R1.113 CC(=O)N1CCC[C@H](N)C1 30730 [0,0,0,1,0,1|2,0,0]=4 501 B10R1.113 CC(C)N1CCC[C@H](O)C1 77867 [0,0,0,1,0,1|1,0,1]=4 502 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 I11596 [0,0,0,1,0,1|1,0,1]=4 503 B10R1.113 CC1CCCC(C(=O)O)N1 D81681 [0,0,0,1,0,1|1,0,0]=3 504 B10R1.113 CN1CCC[C@H](C(=O)O)C1 29837 [0,0,0,1,0,1|1,0,0]=3 505 B10R1.113 CN1CCC[C@H](C(=O)O)C1 AB1542 [0,0,0,1,0,1|1,0,0]=3 506 B10R1.113 NC(=O)C1CCCC(N)C1 D95138 [0,0,0,1,0,1|2,0,0]=4 507 B10R1.113 NC1CCCC(C(=O)O)C1 O10942 [0,0,0,1,0,1|1,0,0]=3 508 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 P11018 [0,0,0,1,0,1|1,0,0]=3 509 B10R1.113 O=C(O)C1CNCC(O)C1 30497 [0,0,0,1,0,1|1,0,0]=3 510 B10R1.113 O=C(O)C1CNCC(O)C1 69575 [0,0,0,1,0,1|1,0,0]=3 511 B10R1.113 O=C1C[C@@H](C(=O)O)CCN1 26238 [0,0,0,1,0,1|1,0,1]=4 512 B10R1.126 O=C(O)CCCCC1CC1 D84271 [0,0,0,1,0,1|0,0,0]=2 513 B10R1.128 C[N+]1(C)CCC[C@H]1C(=O)O 42937 [0,0,0,1,0,1|1,0,0]=3 514 B10R1.361 CC(=O)N1CC[C@H]1C(=O)O P20583 [0,0,0,1,0,1|1,0,1]=4 515 B10R1.361 CC(C)N1CC[C@H]1C(=O)O 62906 [0,0,0,1,0,1|0,0,0]=2 516 B10R1.13 CC(=O)C1CCN(C)CC1 C10124 [0,1,0,1,0,0|2,0,0]=4 517 B10R1.13 CC(C)C1CCC(=O)CC1 28968 [0,1,0,1,0,0|1,0,0]=3 518 B10R1.13 CC(C)C1CCC(O)CC1 D84253 [0,1,0,1,0,0|1,0,1]=4 519 B10R1.13 CC(C)N1CCC(=O)CC1 77866 [0,1,0,1,0,0|2,0,0]=4 520 B10R1.13 CC1CCC(C(=O)O)CC1 S12052 [0,1,0,1,0,0|0,0,0]=2 521 B10R1.13 CN(C)C1CCC(=O)CC1 25279 [0,1,0,1,0,0|2,0,0]=4 522 B10R1.13 CN1CCC(C(=O)O)CC1 64217 [0,1,0,1,0,0|1,0,0]=3 523 B10R1.13 CN1CCC(C(=O)O)CC1 AB1543 [0,1,0,1,0,0|1,0,0]=3 524 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CC1 71079 [0,1,0,1,0,0|0,0,0]=2 525 B10R1.13 NC1CCC(C(=O)O)CC1 20592 [0,1,0,1,0,0|1,0,0]=3 526 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 51515 [0,1,0,1,0,0|1,0,0]=3 527 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 51510 [0,1,0,1,0,0|1,0,0]=3 528 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 51511 [0,1,0,1,0,0|1,0,0]=3 529 B10R1.13 O=C(O)C1CCC(O)CC1 85341 [0,1,0,1,0,0|1,0,0]=3 530 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CC1 P10288 [0,1,0,1,0,0|1,0,0]=3 531 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 P10217 [0,1,0,1,0,0|1,0,0]=3 532 B10R1.13 O=C1CCC(C(=O)O)CC1 50103 [0,1,0,1,0,0|1,0,1]=4 533 B10R1.13 O=C1CC[C@H](C(=O)O)CN1 37581 [0,1,0,1,0,0|1,0,1]=4 534 B10R1.14 COC(=O)C1CCC(N)C1 31701 [0,1,0,1,0,0|1,0,0]=3 535 B10R1.14 COC(=O)[C@@H]1CC[C@H](N)C1 P15683 [0,1,0,1,0,0|1,0,0]=3 536 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 21005 [0,1,0,1,0,0|2,0,0]=4 537 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 28347 [0,1,0,1,0,0|2,0,0]=4 538 B10R1.14 COC(=O)[C@@H]1C[C@H](O)CN1 23840 [0,1,0,1,0,0|2,0,0]=4 539 B10R1.14 COC(=O)[C@@H]1C[C@H](O)CN1 62580 [0,1,0,1,0,0|2,0,0]=4 540 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 80143 [0,1,0,1,0,0|1,0,1]=4 541 B10R1.153 COC(=O)CCNC1CC1 32671 [0,1,0,1,0,0|1,0,0]=3 542 B10R1.194 CN1C(=O)CC[C@H]1C(=O)O 75217 [0,1,0,1,0,0|1,0,1]=4 543 B10R1.194 CN1CC[C@@H](C(=O)O)C1=O 79203 [0,1,0,1,0,0|1,0,1]=4 544 B10R1.301 C[C@H]1CCCC(C)(C)C1=O A10861 [0,1,0,1,0,0|1,0,1]=4 545 B10R1.408 COC(=O)C1CC1C(=O)O P15322 [0,1,0,1,0,0|1,0,1]=4 546 B10R1.359 CC1(C)OC[C@@H](C(=O)[O-])O1 RB3080 [0,1,0,1,0,0|1,0,1]=4 547 B10R1.359 O=C(O)[C@@H]1CC(F)(F)CN1 P10977 [0,1,0,1,0,0|2,0,0]=4 548 B10R1.359 O=C(O)[C@H]1CCC(F)(F)C1 80098 [0,1,0,1,0,0|1,0,0]=3 549 B10R1.359 O=C(O)[C@H]1CCS(=O)(=O)C1 F12823 [0,1,0,1,0,0|2,0,0]=4 550 B10R1.470 CN1CC[C@](C)(C(=O)O)C1 78872 [0,1,0,1,0,0|1,0,0]=3 551 B10R1.329 CC1(C)CC(=O)CC(=O)C1 D70508 [0,1,0,1,0,0|1,0,1]=4 552 B10R1.329 CC1(C)OC(=O)CC(=O)O1 CX1199 [0,1,0,1,0,0|1,0,1]=4 553 B10R1.329 CC1CC(O)CC(C)(C)C1 D92347 [0,1,0,1,0,0|1,0,1]=4 554 B10R1.329 C[C@@H]1CC(=O)CC(C)(C)C1 AT10301 [0,1,0,1,0,0|1,0,0]=3 555 B10R1.329 C[C@@H]1C[C@H](O)CC(C)(C)C1 D92410 [0,1,0,1,0,0|1,0,1]=4 556 B10R1.329 C[C@H]1C[C@H](O)CC(C)(C)C1 D92421 [0,1,0,1,0,0|1,0,1]=4 557 B10R1.55 CC(C)(C)[C@@H]1COC(=O)N1 AT13625 [0,1,0,1,0,0|2,0,0]=4 558 B10R2.14 O=C1C[C@H](C2CC2)CN1 Y10368 [0,0,0,2,0,0|2,0,0]=4 559 B10R2.179 CC12CCCC(=O)C1O2 63324 [0,0,0,2,0,0|2,0,0]=4 560 B6R0.2 CC(=O)NC(C)C N12028 [0,0,0,0,2,0|2,0,0]=4 561 B6R0.2 CC(C)=CC(=O)O D78089 [0,0,0,0,2,0|0,0,2]=4 562 B6R0.2 CC(C)CB(O)O 33194 [0,0,0,0,2,0|1,0,1]=4 563 B6R0.2 CC(C)CC(=O)O D78213 [0,0,0,0,2,0|0,0,0]=2 564 B6R0.2 CC(C)OC(N)=O D81825 [0,0,0,0,2,0|2,0,0]=4 565 B6R0.2 CN(C)CC(=O)Cl A50815 [0,0,0,0,2,0|2,0,0]=4 566 B6R0.2 CN(C)CC(=O)O 28781 [0,0,0,0,2,0|1,0,0]=3 567 B6R0.2 CN(C)CC(=O)O 73674 [0,0,0,0,2,0|1,0,0]=3 568 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [0,0,0,0,2,0|2,0,0]=4 569 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [0,0,0,0,2,0|1,0,0]=3 570 B6R0.2 C[C@H](N)CC(=O)O 62356 [0,0,0,0,2,0|1,0,0]=3 571 B6R0.2 C[C@H](N)CC(=O)O 62357 [0,0,0,0,2,0|1,0,0]=3 572 B6R0.2 C[C@H](N)CC(=O)O 62358 [0,0,0,0,2,0|1,0,0]=3 573 B6R0.2 C[C@H](N)CC(=O)O 62359 [0,0,0,0,2,0|1,0,0]=3 574 B6R0.2 C[C@H](N)CC(=O)O 62363 [0,0,0,0,2,0|1,0,0]=3 575 B6R0.2 C[C@H](O)CC(=O)O D84191 [0,0,0,0,2,0|1,0,0]=3 576 B6R0.2 C[C@H](O)CC(=O)O O10175 [0,0,0,0,2,0|1,0,0]=3 577 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [0,0,0,0,2,0|1,0,1]=4 578 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [0,0,0,0,2,0|1,0,1]=4 579 B10R0.97 CC(=O)CCCCCC(=O)O W15940 [0,0,0,0,0,2|1,0,1]=4 580 B10R0.97 CC(C)CCCCCC(=O)O D93038 [0,0,0,0,0,2|0,0,0]=2