0 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 18728 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 29936 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 18730 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 18731 [0,0,0,0,0,0|2,0,0]=2 4 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 18392 [0,0,0,0,0,0|1,0,0]=1 5 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 21927 [0,0,0,0,0,0|1,0,0]=1 6 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 10982 [0,0,0,0,0,0|0,0,0]=0 7 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 26320 [0,0,0,0,0,0|0,1,0]=1 8 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 18395 [0,0,0,0,0,0|1,0,0]=1 9 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 12571 [0,0,0,0,0,0|0,0,0]=0 10 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 26283 [0,0,0,0,0,0|0,1,0]=1 11 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 12607 [0,0,0,0,0,0|0,0,0]=0 12 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 19691 [0,0,0,0,0,0|0,0,0]=0 13 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 8292 [0,0,0,0,0,0|0,0,0]=0 14 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 13973 [0,0,0,0,0,0|0,0,0]=0 15 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 9966 [0,0,0,0,0,0|0,0,0]=0 16 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,0,0,0,0,0|1,0,2]=3 17 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,0,0,0,0,0|2,0,2]=4 18 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,0,0,0,0,0|2,0,2]=4 19 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,0,0,0,0,0|2,0,2]=4 20 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,0,0,0,0,0|2,0,2]=4 21 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,0,0,0,0,0|2,0,2]=4 22 B9R1.35 O=C1CN[C@H](C(=O)O)C1 14289 [0,0,0,0,0,0|0,0,2]=2 23 B8R1.1 OC[C@@H]1C[C@@H](O)CN1 14165 [1,0,0,0,0,0|0,0,1]=2 24 B8R1.1 OC[C@@H]1C[C@@H](O)CN1 35211 [1,0,0,0,0,0|0,0,1]=2 25 B8R1.1 OC[C@@H]1C[C@H](F)CN1 23643 [1,0,0,0,0,0|1,0,1]=3 26 B8R1.7 CC(=O)C1CCCC1 16480 [1,0,0,0,0,0|2,0,0]=3 27 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [1,0,0,0,0,0|1,0,0]=2 28 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [1,0,0,0,0,0|1,0,0]=2 29 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [1,0,0,0,0,0|1,0,0]=2 30 B8R1.7 O=C(Cl)C1CCCC1 13237 [1,0,0,0,0,0|2,0,0]=3 31 B8R1.7 O=C(Cl)C1CCOC1 30317 [1,0,0,0,0,0|3,0,0]=4 32 B8R1.7 O=C(O)C1CCCC1 14153 [1,0,0,0,0,0|1,0,0]=2 33 B8R1.7 O=C(O)C1CCCN1 20613 [1,0,0,0,0,0|0,0,0]=1 34 B8R1.7 O=C(O)C1CCCO1 7088 [1,0,0,0,0,0|1,0,0]=2 35 B8R1.7 O=C(O)C1CCNC1 10439 [1,0,0,0,0,0|2,0,0]=3 36 B8R1.7 O=C(O)C1CCNC1 16223 [1,0,0,0,0,0|2,0,0]=3 37 B8R1.7 O=C(O)C1CCOC1 22077 [1,0,0,0,0,0|2,0,0]=3 38 B8R1.7 O=C(O)[C@@H]1C=CCN1 13924 [1,0,0,0,0,0|0,0,2]=3 39 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [1,0,0,0,0,0|1,0,0]=2 40 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [1,0,0,0,0,0|2,0,0]=3 41 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [1,0,0,0,0,0|2,0,0]=3 42 B8R1.7 O=C(O)[C@@H]1COCN1 16415 [1,0,0,0,0,0|1,0,0]=2 43 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [1,0,0,0,0,0|1,0,0]=2 44 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [1,0,0,0,0,0|0,0,0]=1 45 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [1,0,0,0,0,0|1,0,0]=2 46 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [1,0,0,0,0,0|2,0,0]=3 47 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [1,0,0,0,0,0|2,0,0]=3 48 B8R1.7 OB(O)C1CCCC1 7792 [1,0,0,0,0,0|2,0,1]=4 49 B10R1.14 COC(=O)C1CCC(=O)C1 15798 [0,1,0,0,0,0|1,0,2]=4 50 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 14917 [0,1,0,0,0,0|0,0,0]=1 51 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [0,0,1,0,0,0|3,0,0]=4 52 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [0,0,1,0,0,0|3,0,0]=4 53 B8R0.8 NCCCC(N)C(=O)O 36401 [0,0,1,0,0,0|3,0,0]=4 54 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [0,0,1,0,0,0|3,0,0]=4 55 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [0,0,1,0,0,0|3,0,0]=4 56 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [0,0,1,0,0,0|3,0,0]=4 57 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,0,1,0,0,0|0,0,2]=3 58 B8R0.9 NCC(=O)NCC(=O)O 14973 [0,0,1,0,0,0|1,0,2]=4 59 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [0,0,1,0,0,0|1,0,2]=4 60 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [0,0,1,0,0,0|1,0,2]=4 61 B8R0.23 CC(C)CC(N)B(O)O 33618 [0,0,1,0,0,0|2,0,1]=4 62 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,0,1,0,0,0|1,0,0]=2 63 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,0,1,0,0,0|2,0,0]=3 64 B8R0.23 CC(C)C[C@@H](N)B(O)O 33656 [0,0,1,0,0,0|2,0,1]=4 65 B8R0.23 CC(C)C[C@@H](N)B(O)O 33657 [0,0,1,0,0,0|2,0,1]=4 66 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,0,1,0,0,0|1,0,0]=2 67 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,0,1,0,0,0|2,0,0]=3 68 B8R0.23 CC(C)C[C@H](N)B(O)O 33650 [0,0,1,0,0,0|2,0,1]=4 69 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,0,1,0,0,0|1,0,0]=2 70 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,0,1,0,0,0|2,0,0]=3 71 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,0,1,0,0,0|2,0,0]=3 72 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,0,1,0,0,0|1,0,2]=4 73 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,0,1,0,0,0|1,0,2]=4 74 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,0,1,0,0,0|1,0,2]=4 75 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,0,1,0,0,0|1,0,2]=4 76 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,0,1,0,0,0|1,0,2]=4 77 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,0,1,0,0,0|1,0,1]=3 78 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,0,1,0,0,0|1,0,2]=4 79 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,0,1,0,0,0|1,0,1]=3 80 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,0,1,0,0,0|1,0,2]=4 81 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,0,1,0,0,0|1,0,2]=4 82 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,0,1,0,0,0|1,0,1]=3 83 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,0,1,0,0,0|2,0,1]=4 84 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,0,1,0,0,0|2,0,1]=4 85 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,0,1,0,0,0|2,0,1]=4 86 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,0,1,0,0,0|2,0,1]=4 87 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,0,1,0,0,0|2,0,1]=4 88 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,0,1,0,0,0|2,0,1]=4 89 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,1,0,0,0|2,0,0]=3 90 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,1,0,0,0|3,0,0]=4 91 B8R0.28 O=C(O)CCCC(=O)O 18989 [0,0,1,0,0,0|2,0,1]=4 92 B8R0.28 O=C(O)CNCC(=O)O 35020 [0,0,1,0,0,0|1,0,1]=3 93 B8R0.28 O=C(O)COCC(O)=S 10792 [0,0,1,0,0,0|2,0,1]=4 94 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,0,0,0,1,0|1,0,1]=3 95 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,0,1,0|1,0,0]=2 96 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,0,0,0,1,0|2,0,0]=3 97 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,0,0,0,1,0|1,0,0]=2 98 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,0,0,0,1,0|0,0,2]=3 99 B10R1.13 CN1CCC(C(=O)O)CC1 7222 [0,0,0,0,0,1|3,0,0]=4 100 B10R1.13 CN1CCC(C(=O)O)CC1 8007 [0,0,0,0,0,1|3,0,0]=4 101 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CC1 2493 [0,0,0,0,0,1|2,0,0]=3 102 B10R1.13 NC1CCC(C(=O)O)CC1 23274 [0,0,0,0,0,1|2,0,0]=3 103 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 21310 [0,0,0,0,0,1|2,0,0]=3 104 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 14085 [0,0,0,0,0,1|2,0,0]=3 105 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 4022 [0,0,0,0,0,1|1,0,0]=2 106 B10R1.13 O=C1CCC(C(=O)O)CC1 12606 [0,0,0,0,0,1|1,0,2]=4 107 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 31801 [0,0,0,0,0,1|0,0,2]=3 108 B10R1.113 CN1CCCC(C(=O)O)C1 8008 [0,0,0,0,0,1|3,0,0]=4 109 B10R1.113 C[C@@H]1CCN[C@@H](C(=O)O)C1 35803 [0,0,0,0,0,1|1,0,0]=2 110 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21565 [0,0,0,0,0,1|2,0,0]=3 111 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21587 [0,0,0,0,0,1|2,0,0]=3 112 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 21566 [0,0,0,0,0,1|2,0,0]=3 113 B10R1.113 O=C(O)[C@@H]1C[C@@H](O)CCN1 20831 [0,0,0,0,0,1|0,0,0]=1 114 B10R1.113 O=C(O)[C@H]1C[C@@H](O)CCN1 16279 [0,0,0,0,0,1|0,0,0]=1 115 B7R0.3 CC(CO)CCCO 25460 [1,0,1,0,0,0|1,0,1]=4 116 B7R0.4 C#CCCCC(=O)O 35033 [1,0,1,0,0,0|1,0,1]=4 117 B7R0.4 C=CCNCC(=O)O 22903 [1,0,1,0,0,0|0,0,2]=4 118 B7R0.4 CC(=O)CCCCCl 29051 [1,0,1,0,0,0|2,0,0]=4 119 B7R0.4 CCCCCC(=O)Cl 21359 [1,0,1,0,0,0|2,0,0]=4 120 B7R0.4 NCCCCC(=O)O 18964 [1,0,1,0,0,0|0,0,0]=2 121 B7R0.4 NCCCCC(=O)O 31880 [1,0,1,0,0,0|0,0,0]=2 122 B7R0.4 O=C(Cl)CCCCBr 36169 [1,0,1,0,0,0|2,0,0]=4 123 B7R0.4 O=C(Cl)CCCCCl 10919 [1,0,1,0,0,0|2,0,0]=4 124 B7R0.4 O=C(O)CCCCBr 3843 [1,0,1,0,0,0|1,0,0]=3 125 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [1,0,1,0,0,0|0,0,2]=4 126 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [1,0,1,0,0,0|0,0,2]=4 127 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [1,0,1,0,0,0|0,0,2]=4 128 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [1,0,1,0,0,0|0,0,2]=4 129 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [1,0,1,0,0,0|0,0,2]=4 130 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [1,0,1,0,0,0|0,0,2]=4 131 B7R0.5 CCCC(C)C(=O)Cl 21794 [1,0,1,0,0,0|2,0,0]=4 132 B7R0.5 CCCC(C)C(=O)O 2465 [1,0,1,0,0,0|1,0,0]=3 133 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,0,1,0,0,0|1,0,0]=3 134 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,0,1,0,0,0|0,0,0]=2 135 B7R0.5 NC(CCO)C(=O)O 13833 [1,0,1,0,0,0|0,0,0]=2 136 B7R0.5 NC(CCS)C(=O)O 19432 [1,0,1,0,0,0|0,1,0]=3 137 B7R0.5 NCCC(N)C(=O)O 13824 [1,0,1,0,0,0|1,0,0]=3 138 B7R0.5 NCCC(N)C(=O)O 14752 [1,0,1,0,0,0|1,0,0]=3 139 B7R0.5 NCCC(O)C(=O)O 23215 [1,0,1,0,0,0|2,0,0]=4 140 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [1,0,1,0,0,0|1,0,0]=3 141 B7R0.5 NCC[C@H](N)C(=O)O 35110 [1,0,1,0,0,0|1,0,0]=3 142 B7R0.5 NCC[C@H](O)C(=O)O 5719 [1,0,1,0,0,0|2,0,0]=4 143 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [1,0,1,0,0,0|1,0,0]=3 144 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [1,0,1,0,0,0|0,0,0]=2 145 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [1,0,1,0,0,0|0,1,0]=3 146 B7R0.5 N[C@H](CCO)C(=O)O 13826 [1,0,1,0,0,0|0,0,0]=2 147 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [1,0,1,0,0,0|1,0,0]=3 148 B7R0.6 CC(=O)CCC(=O)O 11206 [1,0,1,0,0,0|0,0,2]=4 149 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,0,1,0,0,0|2,0,0]=4 150 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [1,0,1,0,0,0|1,0,1]=4 151 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,0,1,0,0,0|2,0,0]=4 152 B7R0.15 CC[C@H](CO)C(=O)O 14232 [1,0,1,0,0,0|1,0,0]=3 153 B7R0.2 CC(C)C[C@@H](N)CO 12435 [1,0,1,0,0,0|1,0,1]=4 154 B7R0.2 CC(C)C[C@H](N)CO 25957 [1,0,1,0,0,0|1,0,1]=4 155 B7R1.1 N#CC1CCCN1 9421 [2,0,0,0,0,0|1,0,1]=4 156 B7R1.1 NC[C@H]1CCCN1 16320 [2,0,0,0,0,0|1,0,1]=4 157 B7R1.1 O=CC1CCCC1 27475 [2,0,0,0,0,0|1,0,0]=3 158 B7R1.1 O=CC1CCCO1 27177 [2,0,0,0,0,0|1,0,0]=3 159 B7R1.1 OCC1CCCC1 3097 [2,0,0,0,0,0|1,0,1]=4 160 B7R1.1 OCC1CCCO1 7086 [2,0,0,0,0,0|1,0,1]=4 161 B7R1.1 OC[C@@H]1CCCN1 6910 [2,0,0,0,0,0|0,0,1]=3 162 B7R1.1 OC[C@@H]1CCCO1 26288 [2,0,0,0,0,0|1,0,1]=4 163 B7R1.1 OC[C@H]1CCCN1 6912 [2,0,0,0,0,0|0,0,1]=3 164 B7R1.1 OC[C@H]1CCCO1 26287 [2,0,0,0,0,0|1,0,1]=4 165 B7R1.2 NC1CNC(=O)C1 31656 [2,0,0,0,0,0|1,0,1]=4 166 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [2,0,0,0,0,0|2,0,0]=4 167 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [2,0,0,0,0,0|2,0,0]=4 168 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [2,0,0,0,0,0|2,0,0]=4 169 B7R1.2 O=C1CC(O)CO1 35886 [2,0,0,0,0,0|1,0,1]=4 170 B7R1.2 O=C1C[C@@H](O)CN1 6351 [2,0,0,0,0,0|0,0,1]=3 171 B7R1.2 O=C1C[C@@H](O)CO1 6051 [2,0,0,0,0,0|1,0,1]=4 172 B7R1.2 O=C1C[C@@H](S)CN1 26289 [2,0,0,0,0,0|0,1,1]=4 173 B7R1.2 O=C1C[C@H](O)CN1 19064 [2,0,0,0,0,0|0,0,1]=3 174 B7R1.2 O=C1C[C@H](O)CO1 6050 [2,0,0,0,0,0|1,0,1]=4 175 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [0,1,1,0,0,0|1,0,1]=4 176 B9R0.13 CCCC[C@H](CO)C(=O)O 14233 [0,1,1,0,0,0|2,0,0]=4 177 B9R0.47 N[C@@H](CCCCO)C(=O)O 29947 [0,1,1,0,0,0|2,0,0]=4 178 B9R0.23 CC[C@@H](O)[C@@H](N)CC(=O)O 24539 [0,1,1,0,0,0|1,0,0]=3 179 B9R0.23 CC[C@@H](O)[C@H](N)CC(=O)O 24537 [0,1,1,0,0,0|1,0,0]=3 180 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,1,1,0,0,0|2,0,0]=4 181 B9R0.23 CC[C@H](O)[C@@H](N)CC(=O)O 24538 [0,1,1,0,0,0|1,0,0]=3 182 B9R0.23 CC[C@H](O)[C@H](N)CC(=O)O 24536 [0,1,1,0,0,0|1,0,0]=3 183 B9R0.57 CC(C)(C)CC(N)C(=O)O 30143 [0,1,1,0,0,0|1,0,0]=3 184 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 30263 [0,1,1,0,0,0|1,0,0]=3 185 B9R0.79 CC(C(=O)O)C(N)C(=O)O 10166 [0,1,1,0,0,0|1,0,1]=4 186 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,1,1,0,0,0|2,0,0]=4 187 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,1,1,0,0,0|2,0,0]=4 188 B9R0.53 CN(CC(=O)O)CC(=O)O 4905 [0,1,1,0,0,0|1,0,1]=4 189 B9R1.11 COC(=O)C1=CCCC1 2487 [1,1,0,0,0,0|1,0,1]=4 190 B9R1.11 COC(=O)C1CCCO1 2380 [1,1,0,0,0,0|1,0,0]=3 191 B9R1.11 COC(=O)C1CCNC1 18897 [1,1,0,0,0,0|2,0,0]=4 192 B9R1.11 COC(=O)[C@@H]1CCCN1 10887 [1,1,0,0,0,0|0,0,0]=2 193 B9R1.11 COC(=O)[C@@H]1CCNC1 20164 [1,1,0,0,0,0|2,0,0]=4 194 B9R1.11 COC(=O)[C@H]1CCCN1 10888 [1,1,0,0,0,0|0,0,0]=2 195 B9R1.41 NC1=C(C(=O)O)CCC1 19543 [1,1,0,0,0,0|1,0,1]=4 196 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O 23256 [1,1,0,0,0,0|1,0,0]=3 197 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 19520 [1,1,0,0,0,0|1,0,0]=3 198 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 23258 [1,1,0,0,0,0|1,0,0]=3 199 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 23259 [1,1,0,0,0,0|1,0,0]=3 200 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 27193 [1,1,0,0,0,0|1,0,0]=3 201 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 23257 [1,1,0,0,0,0|1,0,0]=3 202 B9R1.163 CC(=O)C1(O)CCCC1 17644 [1,1,0,0,0,0|2,0,0]=4 203 B9R1.163 C[C@@]1(C(=O)O)CCCN1 22259 [1,1,0,0,0,0|0,0,0]=2 204 B9R1.163 C[C@@]1(C(=O)O)CCCN1 29353 [1,1,0,0,0,0|0,0,0]=2 205 B9R1.163 NC1(C(=O)O)CCCC1 13875 [1,1,0,0,0,0|1,0,0]=3 206 B9R1.163 NC1(C(=O)O)CCOC1 15117 [1,1,0,0,0,0|2,0,0]=4 207 B9R1.163 N[C@@]1(C(=O)O)CCOC1 24358 [1,1,0,0,0,0|2,0,0]=4 208 B9R1.163 N[C@]1(C(=O)O)CCOC1 24359 [1,1,0,0,0,0|2,0,0]=4 209 B9R1.163 O=C(O)C1(F)CCCC1 34790 [1,1,0,0,0,0|1,0,0]=3 210 B9R1.82 COC(=O)C1CC(=O)C1 27149 [0,1,0,0,1,0|0,0,2]=4 211 B11R1.3 CC[C@H]1CC[C@H](C(=O)O)CC1 2491 [0,1,0,0,0,1|2,0,0]=4 212 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 19810 [0,1,0,0,0,1|2,0,0]=4 213 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 26469 [0,1,0,0,0,1|2,0,0]=4 214 B11R1.22 COC(=O)C1CCC(O)CC1 18773 [0,1,0,0,0,1|1,0,0]=3 215 B11R1.22 COC(=O)[C@H]1CC[C@@H](N)CC1 31722 [0,1,0,0,0,1|2,0,0]=4 216 B11R1.727 O=C(O)C1CCC(F)(F)CC1 15915 [0,1,0,0,0,1|2,0,0]=4 217 B11R1.15 CCOC(=O)[C@H]1C[C@@H](O)CN1 5632 [0,2,0,0,0,0|0,0,0]=2 218 B11R1.175 O=C(O)C1CCC(C(=O)O)C1 17655 [0,2,0,0,0,0|1,0,0]=3 219 B11R1.175 O=C(O)C1CCC(C(=O)O)C1 22355 [0,2,0,0,0,0|1,0,0]=3 220 B11R1.175 O=C(O)C1CNC(C(=O)O)C1 24487 [0,2,0,0,0,0|0,0,0]=2 221 B11R1.175 O=C(O)[C@@H]1CN[C@@H](C(=O)O)C1 24486 [0,2,0,0,0,0|0,0,0]=2 222 B11R1.175 O=C(O)[C@@H]1CN[C@H](C(=O)O)C1 24485 [0,2,0,0,0,0|0,0,0]=2 223 B11R1.175 O=C(O)[C@@H]1C[C@@H](C(=O)O)CN1 24476 [0,2,0,0,0,0|0,0,0]=2 224 B11R1.175 O=C(O)[C@H]1CN[C@@H](C(=O)O)C1 24475 [0,2,0,0,0,0|0,0,0]=2 225 B9R1.6 NC(=O)C1CCCCN1 11795 [0,0,1,1,0,0|2,0,0]=4 226 B9R1.6 O=C(O)C1CCCCC1 10570 [0,0,1,1,0,0|2,0,0]=4 227 B9R1.6 O=C(O)C1CCCCN1 7628 [0,0,1,1,0,0|1,0,0]=3 228 B9R1.6 O=C(O)C1CCCCN1 7717 [0,0,1,1,0,0|1,0,0]=3 229 B9R1.6 O=C(O)C1CCCCO1 19589 [0,0,1,1,0,0|2,0,0]=4 230 B9R1.6 O=C(O)C1CCCNC1 6793 [0,0,1,1,0,0|2,0,0]=4 231 B9R1.6 O=C(O)C1CCCOC1 19540 [0,0,1,1,0,0|1,0,0]=3 232 B9R1.6 O=C(O)C1CNCCN1 8582 [0,0,1,1,0,0|1,0,0]=3 233 B9R1.6 O=C(O)C1CSCCN1 11027 [0,0,1,1,0,0|0,1,0]=3 234 B9R1.6 O=C(O)[C@@H]1CC=CCN1 22632 [0,0,1,1,0,0|1,0,1]=4 235 B9R1.6 O=C(O)[C@@H]1CC=CCN1 22633 [0,0,1,1,0,0|1,0,1]=4 236 B9R1.6 O=C(O)[C@@H]1CCCCN1 5567 [0,0,1,1,0,0|1,0,0]=3 237 B9R1.6 O=C(O)[C@@H]1CCCNC1 5658 [0,0,1,1,0,0|2,0,0]=4 238 B9R1.6 O=C(O)[C@@H]1CNCCN1 13115 [0,0,1,1,0,0|1,0,0]=3 239 B9R1.6 O=C(O)[C@@H]1CNCCN1 15229 [0,0,1,1,0,0|1,0,0]=3 240 B9R1.6 O=C(O)[C@H]1CCCCN1 5635 [0,0,1,1,0,0|1,0,0]=3 241 B9R1.6 O=C(O)[C@H]1CCCNC1 5657 [0,0,1,1,0,0|2,0,0]=4 242 B9R1.6 O=C(O)[C@H]1CNCCN1 13117 [0,0,1,1,0,0|1,0,0]=3 243 B9R1.6 O=C(O)[C@H]1CNCCN1 6078 [0,0,1,1,0,0|1,0,0]=3 244 B9R1.6 O=C(O)[C@H]1COCCN1 27275 [0,0,1,1,0,0|0,0,0]=2 245 B9R1.15 CCC1CCCOC1=O 26311 [0,0,1,1,0,0|2,0,0]=4 246 B9R2.39 OC1CC2C=CC1C2 21613 [1,0,0,1,0,0|2,0,0]=4 247 B11R2.1839 O=C(O)C12CCC(CC1)C2 21646 [0,0,0,1,0,1|2,0,0]=4 248 B11R2.845 O=C(O)C1CC2CCC1C2 34357 [0,0,0,1,0,1|2,0,0]=4 249 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,0,1,0,1,0|1,0,0]=3 250 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,0,1,0,1,0|2,0,0]=4 251 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,0,1,0,1,0|2,0,0]=4 252 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,0,1,0,1,0|1,0,0]=3 253 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,0,1,0,1,0|2,0,0]=4 254 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,0,1,0,1,0|2,0,0]=4 255 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,0,1,0,1,0|0,0,0]=2 256 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,0,1,0,1,0|0,0,0]=2 257 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,0,1,0,1,0|0,0,0]=2 258 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,0,1,0,1,0|0,0,0]=2 259 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,0,1,0,1,0|0,0,0]=2 260 B7R1.10 N[C@H]1C[C@@H](CO)C1 26630 [1,0,0,0,1,0|1,0,1]=4 261 B7R1.18 CC(O)C1CCC1 16458 [1,0,0,0,1,0|1,0,1]=4 262 B7R1.18 NC(=O)C1CNC1 29374 [1,0,0,0,1,0|2,0,0]=4 263 B7R1.18 NC(=O)C1CNC1 29375 [1,0,0,0,1,0|2,0,0]=4 264 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,0,1,0|0,0,0]=2 265 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,0,1,0|0,0,0]=2 266 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,0,1,0|0,0,0]=2 267 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,0,1,0|1,0,0]=3 268 B7R1.18 O=C(O)C1CNC1 10160 [1,0,0,0,1,0|1,0,0]=3 269 B7R1.18 O=C(O)C1CNC1 30447 [1,0,0,0,1,0|1,0,0]=3 270 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,0,1,0|0,0,0]=2 271 B7R1.18 OB(O)C1CCC1 30320 [1,0,0,0,1,0|1,0,1]=4 272 B9R1.13 O=C(Cl)OC1CCCC1 25250 [1,0,0,0,0,1|2,0,0]=4 273 B9R1.13 O=C(O)CC1C=CCC1 31950 [1,0,0,0,0,1|1,0,1]=4 274 B9R1.13 O=C(O)CC1CCCO1 15380 [1,0,0,0,0,1|1,0,0]=3 275 B9R1.13 O=C(O)C[C@@H]1CCCN1 15697 [1,0,0,0,0,1|0,0,0]=2 276 B11R1.20 CC(=O)OC1CCC(O)CC1 24998 [0,0,0,0,0,2|2,0,0]=4