0 B7R0.4 CC(=O)OCCCO Y14698 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.4 O=C(O)\C=C\CF AT12709 [1,0,0,0,0,0|1,0,2]=4 2 B6R0.4 O=C(O)\C=C\CO AT11505 [1,0,0,0,0,0|1,0,2]=4 3 B8R0.5 CCC[C@H](N)CC(=O)O Y13601 [0,1,0,0,0,0|0,0,0]=1 4 B8R0.7 CN(C)CCCCCN D83961 [0,1,0,0,0,0|3,0,0]=4 5 B8R0.7 NCCOCCC(=O)O C72750 [0,1,0,0,0,0|1,0,0]=2 6 B8R0.8 N[C@@H](CCCO)C(=O)O 51288 [0,1,0,0,0,0|1,0,0]=2 7 B8R0.9 C=C[C@@H](N)CCC(=O)O 20252 [0,1,0,0,0,0|0,0,2]=3 8 B8R0.9 C=C[C@@H](N)CCC(=O)O 33474 [0,1,0,0,0,0|0,0,2]=3 9 B8R0.9 C=C[C@@H](N)CCC(=O)O D87124 [0,1,0,0,0,0|0,0,2]=3 10 B8R0.28 NC(=O)CNCC(=O)O A10558 [0,1,0,0,0,0|2,0,1]=4 11 B8R1.1 CC[C@H]1COC(=O)N1 D75525 [0,0,0,1,0,0|2,0,0]=3 12 B8R1.1 CN[C@@H]1CNC(=O)C1 P19248 [0,0,0,1,0,0|3,0,0]=4 13 B8R1.1 NC[C@@H]1CNC(=O)C1 38946 [0,0,0,1,0,0|3,0,0]=4 14 B8R1.1 NC[C@@H]1CNC(=O)C1 P14159 [0,0,0,1,0,0|3,0,0]=4 15 B8R1.1 O=C1C[C@H](CO)CO1 72726 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.1 O=C1NC[C@H](CO)O1 P14223 [0,0,0,1,0,0|2,0,0]=3 17 B8R1.4 CC1=CCCC(=O)C1 D79894 [0,0,0,1,0,0|1,0,2]=4 18 B8R1.4 C[C@H]1CC(=O)CCO1 P13205 [0,0,0,1,0,0|2,0,0]=3 19 B8R1.4 C[C@H]1CCCC(=O)N1 D85681 [0,0,0,1,0,0|1,0,0]=2 20 B8R1.4 C[C@H]1CCC[C@H](C)N1 P19345 [0,0,0,1,0,0|2,0,1]=4 21 B8R1.4 C[C@H]1CCC[C@H](C)N1 P20082 [0,0,0,1,0,0|2,0,1]=4 22 B8R1.4 C[C@H]1C[C@@H](O)CCN1 38753 [0,0,0,1,0,0|2,0,1]=4 23 B8R1.4 C[C@H]1C[C@@H](O)CCN1 38754 [0,0,0,1,0,0|2,0,1]=4 24 B8R1.4 N[C@@H]1CCC[C@H](O)C1 AT10758 [0,0,0,1,0,0|2,0,1]=4 25 B8R1.4 N[C@@H]1CCC[C@H](O)C1 D77153 [0,0,0,1,0,0|2,0,1]=4 26 B8R1.4 N[C@@H]1COCC(=O)C1 91465 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.4 N[C@H]1CCC[C@H](O)C1 C73496 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.7 NC(=O)[C@H]1CCNC1 30954 [0,0,0,1,0,0|2,0,0]=3 29 B8R1.7 O=C(O)C1CSSC1 D82957 [0,0,0,1,0,0|2,0,0]=3 30 B8R1.19 C[C@]1(O)CCC[C@@H]1N D84856 [0,0,0,1,0,0|2,0,1]=4 31 B8R1.31 CC1CCC1C(=O)O D96793 [0,0,0,1,0,0|0,0,0]=1 32 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P16380 [0,0,0,1,0,0|1,0,0]=2 33 B8R1.31 O=C(O)C1CCC1F P19066 [0,0,0,1,0,0|1,0,0]=2 34 B8R1.34 O=C(O)C[C@H]1CCO1 P19430 [0,0,0,1,0,0|1,0,0]=2 35 B8R1.43 O=C(O)C1CC1CF P19356 [0,0,0,1,0,0|1,0,0]=2 36 B8R1.48 NC[C@H]1CCS1(=O)=O P19377 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.48 O=S1(=O)CC[C@@H]1CO P19878 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.72 CP1(=O)CCNCC1 W19671 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.72 C[C@]1(O)CCCNC1 AT10307 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.72 C[C@]1(O)CCCNC1 D97149 [0,0,0,1,0,0|2,0,1]=4 41 B5R0.2 CSCCCCl Y14621 [2,0,0,0,0,0|2,0,0]=4 42 B5R0.2 N#CCCC=O F20778 [2,0,0,0,0,0|1,0,1]=4 43 B7R0.3 CNC(=O)CCCO F10217 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.6 O=C(O)COC(F)F 89985 [1,1,0,0,0,0|2,0,0]=4 45 B7R0.7 CCC[C@H](N)CC#N Y14537 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.4 CCCC[C@H](N)CC(=O)O D85241 [0,2,0,0,0,0|0,0,0]=2 47 B9R0.4 CCCC[C@H](N)CC(=O)O D85242 [0,2,0,0,0,0|0,0,0]=2 48 B9R0.53 CC(C)C[C@H](O)CC(=O)O D96477 [0,2,0,0,0,0|0,0,0]=2 49 B9R0.58 CCCS(=O)(=O)CC(C)=O 79567 [0,2,0,0,0,0|2,0,0]=4 50 B9R0.5 CCCCNC(=O)CCC D86376 [0,2,0,0,0,0|2,0,0]=4 51 B9R0.2 NC(=O)CCCCCCO AC4329 [0,2,0,0,0,0|1,0,0]=3 52 B7R1.2 C[C@@H]1COC(=O)C1 64712 [1,0,0,1,0,0|2,0,0]=4 53 B7R1.2 C[C@@H]1COC(=O)C1 69011 [1,0,0,1,0,0|2,0,0]=4 54 B7R1.2 N[C@@H]1CCC(=O)N1 D72820 [1,0,0,1,0,0|2,0,0]=4 55 B7R1.10 O=C1C[C@H](CI)N1 W18669 [1,0,0,1,0,0|2,0,0]=4 56 B7R1.10 O=C1C[C@H](CO)N1 AT19035 [1,0,0,1,0,0|2,0,0]=4 57 B7R1.10 O=C1C[C@H](CO)N1 AT19036 [1,0,0,1,0,0|2,0,0]=4 58 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O 55219 [1,0,0,1,0,0|0,0,0]=2 59 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P17920 [1,0,0,1,0,0|0,0,0]=2 60 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3132 [1,0,0,1,0,0|1,0,0]=3 61 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I D79124 [1,0,0,1,0,0|1,0,0]=3 62 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P14126 [1,0,0,1,0,0|1,0,0]=3 63 B7R1.18 O=C(O)[C@@H]1CCO1 P18794 [1,0,0,1,0,0|1,0,0]=3 64 B7R1.18 O=C(O)[C@@H]1CCO1 P18795 [1,0,0,1,0,0|1,0,0]=3 65 B7R1.1 CC[C@H]1CCCN1 Y11636 [1,0,0,1,0,0|1,0,1]=4 66 B7R1.1 CC[C@H]1CCNC1 P14868 [1,0,0,1,0,0|2,0,0]=4 67 B7R1.1 OC[C@@H]1C=CCC1 74782 [1,0,0,1,0,0|2,0,0]=4 68 B7R1.4 C[C@@H]1NCC[C@@H]1O C77439 [1,0,0,1,0,0|1,0,1]=4 69 B7R1.4 C[C@H]1CCNC1=O D72754 [1,0,0,1,0,0|1,0,0]=3 70 B7R1.4 C[C@H]1NCC[C@@H]1O AT22501 [1,0,0,1,0,0|1,0,1]=4 71 B7R1.4 C[C@H]1NCC[C@@H]1O P21062 [1,0,0,1,0,0|1,0,1]=4 72 B7R1.6 BrCC[C@H]1CCO1 D79156 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.6 ICC[C@H]1CCO1 D79155 [1,0,0,1,0,0|1,0,1]=4 74 B7R1.6 NCC[C@H]1CCO1 D79157 [1,0,0,1,0,0|1,0,1]=4 75 B7R1.6 NCC[C@H]1CCO1 P17247 [1,0,0,1,0,0|1,0,1]=4 76 B7R1.6 OCC[C@H]1CCO1 D84844 [1,0,0,1,0,0|1,0,1]=4 77 B7R1.6 OCC[C@H]1CCO1 P19429 [1,0,0,1,0,0|1,0,1]=4 78 B7R1.8 OCC1CCC1F P19725 [1,0,0,1,0,0|1,0,1]=4 79 B7R1.8 OCC1CCC1O P20965 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)N1 P12608 [0,1,0,1,0,0|2,0,0]=4 81 B9R1.41 C[C@H](O)[C@@H]1CCCN1C P20727 [0,1,0,1,0,0|1,0,1]=4 82 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O D74783 [0,1,0,1,0,0|0,0,0]=2 83 B9R1.41 C[C@H]1NCC[C@@H]1C(=O)O P20919 [0,1,0,1,0,0|0,0,0]=2 84 B9R1.41 N[C@@H]1CCN[C@@H]1C(=O)O 51134 [0,1,0,1,0,0|1,0,0]=3 85 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 97382 [0,1,0,1,0,0|0,0,0]=2 86 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O F12971 [0,1,0,1,0,0|0,0,0]=2 87 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1F P19512 [0,1,0,1,0,0|1,0,0]=3 88 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O P12195 [0,1,0,1,0,0|1,0,0]=3 89 B9R1.41 O=C(O)[C@H]1NCC[C@H]1F D76328 [0,1,0,1,0,0|1,0,0]=3 90 B9R1.41 O=C(O)[C@H]1NCC[C@H]1F P21065 [0,1,0,1,0,0|1,0,0]=3 91 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O P19954 [0,1,0,1,0,0|1,0,0]=3 92 B9R1.59 CCO[C@H]1C[C@@H]1C(=O)O P20096 [0,1,0,1,0,0|0,0,0]=2 93 B9R1.2 CC[C@H]1CCCC(=O)N1 D96357 [0,1,0,1,0,0|1,0,0]=3 94 B9R1.2 CO[C@H]1CCC[C@@H](O)C1 P18693 [0,1,0,1,0,0|1,0,1]=4 95 B9R1.2 O=C1COC[C@H](CO)N1 AT10102 [0,1,0,1,0,0|2,0,0]=4 96 B9R1.5 C[C@@H]1NCCCNC1=O Y14885 [0,1,0,1,0,0|2,0,0]=4 97 B9R1.5 C[C@H]1CNCCCC1=O 73108 [0,1,0,1,0,0|2,0,0]=4 98 B9R1.5 N[C@H]1COCCNC1=O 58513 [0,1,0,1,0,0|2,0,0]=4 99 B9R1.5 O=C1CCCNC[C@@H]1F 72716 [0,1,0,1,0,0|2,0,0]=4 100 B9R1.5 O=C1CCNCC[C@@H]1F 73001 [0,1,0,1,0,0|2,0,0]=4 101 B9R1.11 N[C@@H](CO)C1CCCC1 N11333 [0,1,0,1,0,0|1,0,1]=4 102 B9R1.49 N[C@H]1CCCC(=O)NC1 F19780 [0,1,0,1,0,0|1,0,0]=3 103 B9R1.81 COC(=O)[C@@H]1CC[C@@H]1N P15218 [0,1,0,1,0,0|1,0,0]=3 104 B9R1.132 CN1C(=O)CC[C@@H]1CN 94191 [0,1,0,1,0,0|2,0,0]=4 105 B9R1.132 CN1C(=O)CC[C@@H]1CN 94192 [0,1,0,1,0,0|2,0,0]=4 106 B9R1.6 O=C(O)[C@H]1CCCOC1 85696 [0,1,0,1,0,0|0,0,0]=2 107 B9R1.6 O=C(O)[C@H]1CCCOC1 85697 [0,1,0,1,0,0|0,0,0]=2 108 B9R1.40 CC1CNCCC1(C)O 73158 [0,1,0,1,0,0|1,0,1]=4 109 B9R1.148 C[C@]1(O)CCCCNC1 73110 [0,1,0,1,0,0|1,0,1]=4 110 B9R1.148 C[C@]1(O)CCCCNC1 D95213 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.35 C[C@@H]1CC[C@@H](C(=O)O)N1 P17548 [0,1,0,1,0,0|0,0,0]=2 112 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 S11070 [0,1,0,1,0,0|0,0,2]=4 113 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 H11003 [0,1,0,1,0,0|0,0,0]=2 114 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 D97082 [0,1,0,1,0,0|0,0,0]=2 115 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 P19451 [0,1,0,1,0,0|0,0,0]=2 116 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 P17325 [0,1,0,1,0,0|1,0,0]=3 117 B9R1.35 O=C1CC[C@@H](C(=O)O)S1 P12403 [0,1,0,1,0,0|1,0,1]=4 118 B9R1.35 O=C1CC[C@H](C(F)F)C1 W19610 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.69 C[C@@H]1OC(=O)COC1=O D75679 [0,1,0,1,0,0|1,0,1]=4 120 B9R1.95 N#CC1CC(C(=O)O)C1 86884 [0,1,0,1,0,0|1,0,1]=4 121 B9R1.95 NC[C@H]1C[C@@H](C(=O)O)C1 D77011 [0,1,0,1,0,0|1,0,0]=3 122 B9R1.110 N[C@H](C(=O)O)C1COC1 CS3555 [0,1,0,1,0,0|1,0,0]=3 123 B9R1.112 O=C(O)[C@@H](O)CC1CC1 69647 [0,1,0,1,0,0|0,0,0]=2 124 B9R1.112 O=C(O)[C@@H](O)CC1CC1 AT26814 [0,1,0,1,0,0|0,0,0]=2 125 B9R1.163 C[C@@]1(C(=O)O)CCCO1 P20957 [0,1,0,1,0,0|1,0,0]=3 126 B9R1.163 N[C@@]1(C(=O)O)CCOC1 C12093 [0,1,0,1,0,0|1,0,0]=3 127 B9R1.161 O=C(O)C1CC1C(F)F P19011 [0,1,0,1,0,0|1,0,0]=3 128 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(F)F P19173 [0,1,0,1,0,0|1,0,0]=3 129 B9R1.161 O=C(O)[C@H]1C[C@H]1C(F)F P20099 [0,1,0,1,0,0|1,0,0]=3 130 B9R1.166 CC1(C)CC[C@@H]1C(=O)O W15641 [0,1,0,1,0,0|0,0,0]=2 131 B9R1.166 CC1(C)CN[C@@H]1C(=O)O D79163 [0,1,0,1,0,0|1,0,0]=3 132 B9R1.166 O=C(O)[C@H]1CCC1(F)F P10782 [0,1,0,1,0,0|1,0,0]=3 133 B9R2.139 O=C1CC2(CC2)CN1 87107 [0,0,0,2,0,0|2,0,0]=4 134 B9R2.139 O=C1CCC2(CC2)C1 P20949 [0,0,0,2,0,0|1,0,0]=3 135 B9R2.139 O=C1NC2(CC2)CO1 F30496 [0,0,0,2,0,0|2,0,0]=4 136 B9R2.139 O[C@H]1CCC2(CC2)C1 P19906 [0,0,0,2,0,0|1,0,1]=4 137 B9R2.8 O=C1CC2CC(C1)C2 P20287 [0,0,0,2,0,0|1,0,0]=3 138 B9R2.7 O=C1NC2CCCC12 D70003 [0,0,0,2,0,0|1,0,0]=3 139 B9R2.138 O=C1CC2(CSC2)C1 38218 [0,0,0,2,0,0|2,0,0]=4