0 B8R0.1 C=CCC[C@@H](O)CCC D93149 [0,1,0,0,0,0|2,0,1]=4 1 B8R0.4 NCCCCCCCO D74762 [0,1,0,0,0,0|1,0,0]=2 2 B8R0.7 CN(C)CCCCCN D83961 [0,1,0,0,0,0|3,0,0]=4 3 B8R0.7 NCCOCCC(=O)O C72750 [0,1,0,0,0,0|2,0,1]=4 4 B8R1.2 BrCC1CCSCC1 D84726 [0,0,0,1,0,0|3,0,0]=4 5 B8R1.2 C#C[C@H]1CCCOC1 P12240 [0,0,0,1,0,0|1,0,2]=4 6 B8R1.2 CC[C@H]1CCCCN1 Y10393 [0,0,0,1,0,0|2,0,0]=3 7 B8R1.2 CC[C@H]1CNCCN1 C12792 [0,0,0,1,0,0|2,0,0]=3 8 B8R1.2 CN[C@H]1CCCOC1 D96690 [0,0,0,1,0,0|2,0,0]=3 9 B8R1.2 FC[C@H]1CCCCN1 P12638 [0,0,0,1,0,0|2,0,0]=3 10 B8R1.2 FC[C@H]1CCCCN1 P14249 [0,0,0,1,0,0|2,0,0]=3 11 B8R1.2 FC[C@H]1CNCCN1 AT11399 [0,0,0,1,0,0|3,0,0]=4 12 B8R1.2 NC[C@H]1CCCOC1 P15860 [0,0,0,1,0,0|2,0,0]=3 13 B8R1.2 NC[C@H]1CCCOC1 P15862 [0,0,0,1,0,0|2,0,0]=3 14 B8R1.2 OC[C@H]1CCCCO1 92919 [0,0,0,1,0,0|0,0,0]=1 15 B8R1.2 OC[C@H]1CCCCO1 P13405 [0,0,0,1,0,0|0,0,0]=1 16 B8R1.2 OC[C@H]1CCCOC1 P13406 [0,0,0,1,0,0|2,0,0]=3 17 B8R1.2 OC[C@H]1CCCOC1 P13407 [0,0,0,1,0,0|2,0,0]=3 18 B8R1.5 C[C@@H]1CCNC[C@@H]1O 72843 [0,0,0,1,0,0|1,0,0]=2 19 B8R1.5 C[C@H]1CCCC[C@@H]1N P20880 [0,0,0,1,0,0|2,0,0]=3 20 B8R1.5 C[C@H]1CCCC[C@@H]1N P20881 [0,0,0,1,0,0|2,0,0]=3 21 B8R1.5 C[C@H]1CCNC[C@@H]1F 73144 [0,0,0,1,0,0|2,0,0]=3 22 B8R1.5 C[C@H]1CNCC[C@@H]1O P21141 [0,0,0,1,0,0|2,0,0]=3 23 B8R1.5 C[C@H]1COCC[C@@H]1N 38673 [0,0,0,1,0,0|2,0,0]=3 24 B8R1.5 C[C@H]1COCC[C@@H]1N P17478 [0,0,0,1,0,0|2,0,0]=3 25 B8R1.5 C[C@H]1NCCC[C@@H]1O D96985 [0,0,0,1,0,0|2,0,0]=3 26 B8R1.5 C[C@H]1NCCC[C@@H]1O D96986 [0,0,0,1,0,0|2,0,0]=3 27 B8R1.5 F[C@H]1CCNC[C@@H]1F P13600 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.5 F[C@H]1CNCC[C@H]1F P13601 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.5 N[C@@H]1CCCC[C@@H]1F P20115 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.5 N[C@@H]1CCCC[C@@H]1F P20239 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.5 N[C@@H]1CCOC[C@@H]1F P17093 [0,0,0,1,0,0|2,0,0]=3 32 B8R1.5 N[C@@H]1CCOC[C@@H]1F P17094 [0,0,0,1,0,0|2,0,0]=3 33 B8R1.5 N[C@@H]1CCOC[C@@H]1O 38663 [0,0,0,1,0,0|1,0,0]=2 34 B8R1.5 N[C@@H]1CCOC[C@@H]1O P15155 [0,0,0,1,0,0|1,0,0]=2 35 B8R1.5 N[C@@H]1COCC[C@@H]1O P16446 [0,0,0,1,0,0|2,0,0]=3 36 B8R1.5 N[C@@H]1COCC[C@@H]1O P21118 [0,0,0,1,0,0|2,0,0]=3 37 B8R1.5 N[C@@H]1COCC[C@@H]1O P21119 [0,0,0,1,0,0|2,0,0]=3 38 B8R1.5 N[C@H]1CCOC[C@@H]1F P14626 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.5 O[C@@H]1CCNC[C@@H]1F 73030 [0,0,0,1,0,0|3,0,0]=4 40 B8R1.5 O[C@@H]1CCOC[C@@H]1F P16658 [0,0,0,1,0,0|2,0,0]=3 41 B8R1.5 O[C@@H]1CNCC[C@@H]1F P15157 [0,0,0,1,0,0|2,0,0]=3 42 B8R1.5 O[C@@H]1CNCC[C@@H]1F P15750 [0,0,0,1,0,0|2,0,0]=3 43 B8R1.5 O[C@H]1CCNC[C@@H]1F 73096 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.5 O[C@H]1CCOC[C@@H]1F P17909 [0,0,0,1,0,0|2,0,0]=3 45 B8R1.8 CCC[C@H]1CCCN1 D85246 [0,0,0,1,0,0|2,0,0]=3 46 B8R1.8 NCC[C@H]1CCOC1 D96809 [0,0,0,1,0,0|3,0,0]=4 47 B8R1.10 FCCOC1CNC1 W16568 [0,0,0,1,0,0|2,0,0]=3 48 B8R1.10 OCCCC1CNC1 D96736 [0,0,0,1,0,0|2,0,0]=3 49 B8R1.11 CC1CCCC1CO 72730 [0,0,0,1,0,0|1,0,0]=2 50 B8R1.11 CO[C@@H]1CNC[C@@H]1F 72975 [0,0,0,1,0,0|3,0,0]=4 51 B8R1.11 CO[C@@H]1CNC[C@@H]1F P15714 [0,0,0,1,0,0|3,0,0]=4 52 B8R1.11 CO[C@H]1CCC[C@H]1N P19444 [0,0,0,1,0,0|3,0,0]=4 53 B8R1.11 CO[C@H]1CNC[C@@H]1O P19984 [0,0,0,1,0,0|2,0,0]=3 54 B8R1.11 CO[C@H]1CNC[C@H]1O P19606 [0,0,0,1,0,0|2,0,0]=3 55 B8R1.11 C[C@@H]1NCC[C@@H]1CO 73106 [0,0,0,1,0,0|2,0,0]=3 56 B8R1.11 C[C@@H]1OCC[C@@H]1CO 73087 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.11 C[C@H]1CNC[C@@H]1CO P18720 [0,0,0,1,0,0|2,0,0]=3 58 B8R1.11 NC[C@H]1CCC[C@@H]1F 73033 [0,0,0,1,0,0|3,0,0]=4 59 B8R1.11 OC[C@H]1NCC[C@@H]1O 95527 [0,0,0,1,0,0|2,0,0]=3 60 B8R1.12 OC[C@H]1CC[C@@H]1CO AT20082 [0,0,0,1,0,0|2,0,0]=3 61 B8R1.13 COC[C@@H]1CC[C@@H]1N P20527 [0,0,0,1,0,0|3,0,0]=4 62 B8R1.13 COC[C@@H]1CC[C@@H]1N P20692 [0,0,0,1,0,0|3,0,0]=4 63 B8R1.13 COC[C@H]1CC[C@@H]1N P19812 [0,0,0,1,0,0|3,0,0]=4 64 B8R1.13 COC[C@H]1CC[C@@H]1N P20526 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.22 C[C@H]1CCOCCN1 C90344 [0,0,0,1,0,0|1,0,0]=2 66 B8R1.22 F[C@H]1CCCCNC1 72929 [0,0,0,1,0,0|2,0,0]=3 67 B8R1.22 F[C@H]1CCCNCC1 72243 [0,0,0,1,0,0|3,0,0]=4 68 B8R1.22 N[C@H]1CCCCNC1 32198 [0,0,0,1,0,0|2,0,0]=3 69 B8R1.22 N[C@H]1CCCOCC1 33401 [0,0,0,1,0,0|2,0,0]=3 70 B5R0.2 CSCCCCl Y14621 [2,0,0,0,0,0|1,1,0]=4 71 B7R0.3 CNC(=O)CCCO F10217 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.4 CC(=O)OCCCO Y14698 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.4 NCCCOC(F)F 89965 [1,1,0,0,0,0|2,0,0]=4 74 B7R0.7 CCC[C@H](N)CC#N Y14537 [1,1,0,0,0,0|1,0,1]=4 75 B9R0.4 CCCC[C@H](N)CC(=O)O D85241 [0,2,0,0,0,0|1,0,1]=4 76 B9R0.4 CCCC[C@H](N)CC(=O)O D85242 [0,2,0,0,0,0|1,0,1]=4 77 B9R0.5 CCCCNC(=O)CCC D86376 [0,2,0,0,0,0|2,0,0]=4 78 B9R0.2 NC(=O)CCCCCCO AC4329 [0,2,0,0,0,0|1,0,1]=4 79 B7R1.1 C#C[C@H]1CCOC1 38451 [1,0,0,1,0,0|0,0,2]=4 80 B7R1.1 CC[C@H]1CCCN1 Y11636 [1,0,0,1,0,0|1,0,0]=3 81 B7R1.1 CC[C@H]1CCNC1 P14868 [1,0,0,1,0,0|1,0,0]=3 82 B7R1.1 FC[C@H]1CCNC1 P18732 [1,0,0,1,0,0|2,0,0]=4 83 B7R1.1 OC[C@@H]1C=CCC1 74782 [1,0,0,1,0,0|0,0,2]=4 84 B7R1.4 BrC1CCCC1Br D96921 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.4 C[C@@H]1NCC[C@@H]1O C77439 [1,0,0,1,0,0|1,0,0]=3 86 B7R1.4 C[C@@H]1OCC[C@@H]1N 73023 [1,0,0,1,0,0|1,0,0]=3 87 B7R1.4 C[C@H]1NCC[C@@H]1O AT22501 [1,0,0,1,0,0|1,0,0]=3 88 B7R1.4 C[C@H]1NCC[C@@H]1O P21062 [1,0,0,1,0,0|1,0,0]=3 89 B7R1.4 N[C@@H]1COC[C@@H]1N 27748 [1,0,0,1,0,0|2,0,0]=4 90 B7R1.4 N[C@@H]1COC[C@@H]1O P16454 [1,0,0,1,0,0|1,0,0]=3 91 B7R1.4 N[C@H]1CCC[C@@H]1F P18723 [1,0,0,1,0,0|2,0,0]=4 92 B7R1.4 O[C@@H]1CNC[C@@H]1F P15723 [1,0,0,1,0,0|2,0,0]=4 93 B7R1.6 BrCC[C@H]1CCO1 D79156 [1,0,0,1,0,0|1,0,0]=3 94 B7R1.6 ICC[C@H]1CCO1 D79155 [1,0,0,1,0,0|1,0,0]=3 95 B7R1.6 NCC[C@H]1CCO1 D79157 [1,0,0,1,0,0|1,0,0]=3 96 B7R1.6 NCC[C@H]1CCO1 P17247 [1,0,0,1,0,0|1,0,0]=3 97 B7R1.6 OCC[C@H]1CCO1 D84844 [1,0,0,1,0,0|1,0,0]=3 98 B7R1.6 OCC[C@H]1CCO1 P19429 [1,0,0,1,0,0|1,0,0]=3 99 B7R1.8 CN1CC[C@@H]1CN P13166 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.8 CO[C@H]1CC[C@@H]1N P20347 [1,0,0,1,0,0|2,0,0]=4 101 B7R1.8 NCC1CCC1F P18462 [1,0,0,1,0,0|2,0,0]=4 102 B7R1.8 OCC1CCC1F P19725 [1,0,0,1,0,0|1,0,0]=3 103 B7R1.8 OCC1CCC1O P20965 [1,0,0,1,0,0|1,0,0]=3 104 B7R1.9 NC[C@H]1C[C@H]1CN D79390 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.2 CN1CCO[C@@H](CN)C1 77630 [0,1,0,1,0,0|2,0,0]=4 106 B9R1.2 CN1CCO[C@@H](CN)C1 77631 [0,1,0,1,0,0|2,0,0]=4 107 B9R1.2 CO[C@H]1CCC[C@@H](O)C1 P18693 [0,1,0,1,0,0|2,0,0]=4 108 B9R1.2 C[C@@H]1CNC[C@H](CO)O1 AT18640 [0,1,0,1,0,0|1,0,0]=3 109 B9R1.7 NCCC1CCC(F)C1 AC4332 [0,1,0,1,0,0|2,0,0]=4 110 B9R1.7 O[C@H]1CCN(CCCl)C1 D78904 [0,1,0,1,0,0|2,0,0]=4 111 B9R1.8 C=CC[C@H]1CCCCN1 D81549 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.8 C=CC[C@H]1CCCCN1 Y11433 [0,1,0,1,0,0|2,0,0]=4 113 B9R1.8 CCCN1CCNCC1 D87901 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.8 CCC[C@H]1CCCCN1 Y10909 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.8 COC[C@H]1CCCCN1 C76178 [0,1,0,1,0,0|1,0,0]=3 116 B9R1.8 COC[C@H]1CNCCO1 C72983 [0,1,0,1,0,0|1,0,0]=3 117 B9R1.8 FCCN1CCNCC1 C73542 [0,1,0,1,0,0|2,0,0]=4 118 B9R1.15 CN1CCOC[C@@H]1CN 77626 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.15 CN1CCOC[C@@H]1CO 77627 [0,1,0,1,0,0|1,0,0]=3 120 B9R1.15 CO[C@@H]1CCNC[C@@H]1F D79663 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.15 CO[C@H]1CCCC[C@H]1N P20242 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.15 CO[C@H]1COCC[C@H]1N P15827 [0,1,0,1,0,0|1,0,0]=3 123 B9R1.15 C[C@@H]1OCCN[C@H]1CO 77688 [0,1,0,1,0,0|1,0,0]=3 124 B9R1.15 NC1CCOCC1CO P19367 [0,1,0,1,0,0|1,0,0]=3 125 B9R1.15 N[C@H]1CCCC[C@@H]1CO AC1009 [0,1,0,1,0,0|1,0,0]=3 126 B9R1.15 N[C@H]1CCCC[C@H]1CO F18294 [0,1,0,1,0,0|1,0,0]=3 127 B9R1.15 OC[C@@H]1CCNC[C@@H]1F 37990 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.5 CC1CNCCCC1O 73109 [0,1,0,1,0,0|1,0,0]=3 129 B9R1.89 OC[C@H]1CNCCCO1 32455 [0,1,0,1,0,0|0,0,0]=2 130 B9R1.89 OC[C@H]1CNCCCO1 53531 [0,1,0,1,0,0|0,0,0]=2 131 B9R1.1 C[C@H]1CC[C@@H](CO)CC1 P18076 [0,1,0,1,0,0|1,0,0]=3 132 B9R1.1 C[C@H]1CC[C@H](CO)CN1 W19702 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.1 NCC1CCC(O)CC1 32841 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.1 N[C@H]1CC[C@H](CO)OC1 P20704 [0,1,0,1,0,0|0,0,0]=2 135 B9R1.11 N[C@@H](CO)C1CCCC1 N11333 [0,1,0,1,0,0|1,0,0]=3 136 B9R1.21 OCC1CCC(CO)O1 D85677 [0,1,0,1,0,0|2,0,0]=4 137 B9R1.118 OC[C@]1(F)CCCNC1 69591 [0,1,0,1,0,0|2,0,0]=4 138 B9R1.6 C[C@H](O)[C@@H]1CNCCN1 79803 [0,1,0,1,0,0|2,0,0]=4 139 B9R1.24 OC[C@@H]1NCCC1(F)F P18630 [0,1,0,1,0,0|2,0,0]=4 140 B9R1.40 CC1(C)COCC[C@@H]1O Y13542 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.40 CC1CNCCC1(C)O 73158 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.40 C[C@H]1CCNCC1(F)F 72715 [0,1,0,1,0,0|2,0,0]=4 143 B9R1.40 C[C@]1(O)CCNC[C@H]1F 73153 [0,1,0,1,0,0|2,0,0]=4 144 B9R1.40 O[C@H]1CCCCC1(F)F P20251 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.40 O[C@H]1CNCCC1(F)F D77167 [0,1,0,1,0,0|2,0,0]=4 146 B9R1.40 O[C@H]1CNCCC1(F)F P12738 [0,1,0,1,0,0|2,0,0]=4 147 B9R1.41 CN(C)[C@H]1CCC[C@@H]1O D79450 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.41 C[C@H](O)[C@@H]1CCCN1C P20727 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O D74783 [0,1,0,1,0,0|1,0,1]=4 150 B9R1.148 C[C@]1(F)CCCNCC1 73027 [0,1,0,1,0,0|2,0,0]=4 151 B9R1.148 C[C@]1(O)CCCCNC1 73110 [0,1,0,1,0,0|1,0,0]=3 152 B9R1.148 C[C@]1(O)CCCCNC1 D95213 [0,1,0,1,0,0|1,0,0]=3 153 B9R1.148 C[C@]1(O)CNCCOC1 73163 [0,1,0,1,0,0|1,0,0]=3 154 B9R2.49 C1CC2CNC1CO2 W10120 [0,0,0,2,0,0|1,0,0]=3 155 B9R2.49 C1C[C@H]2CN[C@@H]1CO2 D96774 [0,0,0,2,0,0|1,0,0]=3 156 B9R2.49 C1C[C@H]2CN[C@@H]1CO2 D96775 [0,0,0,2,0,0|1,0,0]=3 157 B9R2.50 C1CN2CC[C@H]2CN1 P12586 [0,0,0,2,0,0|2,0,0]=4 158 B9R2.53 OC1C2CNCC1C2 38098 [0,0,0,2,0,0|2,0,0]=4 159 B9R2.65 OC[C@H]1[C@H]2CNC[C@@H]12 P11773 [0,0,0,2,0,0|2,0,0]=4 160 B9R2.68 C1CC2CSCC1N2 P18566 [0,0,0,2,0,0|1,1,0]=4 161 B9R2.68 C1CN2CC[C@@H](C2)N1 P13919 [0,0,0,2,0,0|2,0,0]=4 162 B9R2.68 C1CN2CC[C@H](C2)N1 P20456 [0,0,0,2,0,0|2,0,0]=4 163 B9R2.68 C1NCC2CC1CO2 P19043 [0,0,0,2,0,0|2,0,0]=4 164 B9R2.70 OC[C@@H]1NC[C@@H]2C[C@@H]21 P11774 [0,0,0,2,0,0|1,0,0]=3 165 B9R2.70 OC[C@@H]1NC[C@@H]2C[C@@H]21 P13087 [0,0,0,2,0,0|1,0,0]=3 166 B9R2.70 OC[C@@H]1NC[C@@H]2C[C@@H]21 P15747 [0,0,0,2,0,0|1,0,0]=3 167 B9R2.70 OC[C@@H]1NC[C@H]2C[C@H]21 P15792 [0,0,0,2,0,0|1,0,0]=3 168 B9R2.123 NC1C2CCCCC12 P18023 [0,0,0,2,0,0|2,0,0]=4 169 B9R2.174 C1COCC2(CC2)N1 80459 [0,0,0,2,0,0|1,0,0]=3 170 B9R2.6 OC12CNCCC1C2 D96795 [0,0,0,2,0,0|1,0,0]=3 171 B9R2.39 OC1CC2CNC1C2 P15968 [0,0,0,2,0,0|2,0,0]=4 172 B9R2.39 O[C@H]1C[C@@H]2CC[C@H]1N2 P15209 [0,0,0,2,0,0|2,0,0]=4 173 B9R2.39 O[C@H]1C[C@H]2CC[C@@H]1N2 P15722 [0,0,0,2,0,0|2,0,0]=4 174 B9R2.109 F[C@H]1CNC[C@H]2C[C@H]21 W14421 [0,0,0,2,0,0|2,0,0]=4 175 B9R2.2 C1CN[C@H](C2CC2)C1 Y14781 [0,0,0,2,0,0|2,0,0]=4 176 B9R2.2 C1CN[C@H](C2CC2)C1 Y14782 [0,0,0,2,0,0|2,0,0]=4 177 B9R2.3 C1C[C@@H]2CNC[C@@H]2O1 D79340 [0,0,0,2,0,0|1,0,0]=3 178 B9R2.173 C1COC2(C1)CNC2 38554 [0,0,0,2,0,0|2,0,0]=4 179 B9R2.173 C1COC2(C1)CNC2 A11655 [0,0,0,2,0,0|2,0,0]=4 180 B9R2.140 O=C1COC12CCC2 D96666 [0,0,0,2,0,0|0,0,2]=4 181 B9R2.140 O[C@H]1CCC12CNC2 97369 [0,0,0,2,0,0|2,0,0]=4 182 B9R2.140 O[C@H]1COC12CCC2 D96667 [0,0,0,2,0,0|0,0,0]=2 183 B9R2.157 C1CC1OC2CNC2 57767 [0,0,0,2,0,0|2,0,0]=4 184 B9R2.5 O[C@H]1CCCC12CC2 92334 [0,0,0,2,0,0|1,0,0]=3 185 B9R2.5 O[C@H]1CNCC12CC2 AT21566 [0,0,0,2,0,0|1,0,0]=3 186 B9R2.5 O[C@H]1CNCC12CC2 D96898 [0,0,0,2,0,0|1,0,0]=3 187 B9R2.5 O[C@H]1CNCC12CC2 D96899 [0,0,0,2,0,0|1,0,0]=3 188 B9R2.5 O[C@H]1CNCC12CC2 P16107 [0,0,0,2,0,0|1,0,0]=3 189 B9R2.14 FC12CCC1CNC2 P18031 [0,0,0,2,0,0|2,0,0]=4 190 B9R2.36 OC1CCC1C2CC2 84015 [0,0,0,2,0,0|1,0,0]=3