0 B7R0.2 C=C(C)CC(C)CC 5312AL [0,0,0,0,0,0|2,0,0]=2 1 B7R0.2 C=CC(C)CC(=O)O 9796AA [0,0,0,0,0,0|0,0,2]=2 2 B7R0.2 C=CC(C)OC(C)=O 6010AL [0,0,0,0,0,0|2,0,2]=4 3 B7R0.2 CC(CO)CN(C)C 0615AE [0,0,0,0,0,0|4,0,0]=4 4 B7R0.2 CCC(C)CC(C)C 5322AL [0,0,0,0,0,0|2,0,1]=3 5 B7R0.2 CCC(N)CC(=O)O 2363AL [0,0,0,0,0,0|1,0,0]=1 6 B7R0.2 CCN(C)CC(C)=O 9608AC [0,0,0,0,0,0|2,0,0]=2 7 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [0,0,0,0,0,0|1,0,0]=1 8 B7R0.2 CC[C@H](N)CC(=O)O 9250AJ [0,0,0,0,0,0|1,0,0]=1 9 B7R0.2 CNC(=O)CC(=O)O 3048AE [0,0,0,0,0,0|2,0,1]=3 10 B7R0.2 CN\C(C)=C\C(C)=O 3696AC [0,0,0,0,0,0|2,0,2]=4 11 B7R0.2 COC(C)CC(=O)O 0132AA [0,0,0,0,0,0|1,0,0]=1 12 B7R0.2 NCC(N)CC(=O)O 5843AA [0,0,0,0,0,0|2,0,0]=2 13 B6R0.1 C#CCC(O)CC 6781AL [1,0,0,0,0,0|2,0,1]=4 14 B6R0.1 CCC(O)CNN 2943AE [1,0,0,0,0,0|3,0,0]=4 15 B6R0.1 CCCC(Br)CC 3975AB [1,0,0,0,0,0|2,0,1]=4 16 B6R0.1 CCCC(C)CC 7810AF [1,0,0,0,0,0|1,0,1]=3 17 B6R0.1 CCCC(C)CO 1207AA [1,0,0,0,0,0|2,0,1]=4 18 B6R0.1 CCCC(O)CC 7557AF [1,0,0,0,0,0|2,0,1]=4 19 B6R0.1 CCNC(C)CC 7145AD [1,0,0,0,0,0|2,0,1]=4 20 B6R0.1 CCOC(C)CC 8956AL [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 CC[C@H](C)CCO 4202AL [1,0,0,0,0,0|0,0,1]=2 22 B6R0.1 CNC(C)CCO 8891AD [1,0,0,0,0,0|1,0,1]=3 23 B6R0.1 CNCC(C)OC 1691AF [1,0,0,0,0,0|3,0,0]=4 24 B6R0.1 OCC[C@@H](O)CO W7968 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.2 CC(=O)CC(=O)[O-] 8151AL [1,0,0,0,0,0|1,0,2]=4 26 B6R0.2 CC(C)CC(C)Br 3157AB [1,0,0,0,0,0|2,0,1]=4 27 B6R0.2 CC(C)CC(C)C 7809AF [1,0,0,0,0,0|2,0,1]=4 28 B6R0.2 CC(O)C[N+](=O)[O-] 0004AE [1,0,0,0,0,0|2,0,1]=4 29 B6R0.2 CN(C)CC(=O)[O-] 9593AA [1,0,0,0,0,0|1,0,1]=3 30 B6R0.2 CN(C)NC(N)=O 4373AL [1,0,0,0,0,0|3,0,0]=4 31 B6R0.2 C[C@H](Br)CC(=O)O V0016 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.2 NC(=O)CC(=O)O 1571AB [1,0,0,0,0,0|2,0,1]=4 33 B6R0.4 C#CCCC(=O)[O-] 4056AH [1,0,0,0,0,0|0,0,3]=4 34 B6R0.4 C=C(C)CCCC 5699AL [1,0,0,0,0,0|2,0,0]=3 35 B6R0.4 CC(=O)CCCBr W5938 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.4 CC(=O)NCCCl W8163 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 CC(=O)OCCCl 7237AF [1,0,0,0,0,0|3,0,0]=4 38 B6R0.4 CC(=O)SCCN 5884AD [1,0,0,0,0,0|3,0,0]=4 39 B6R0.4 CCCC=C(C)C 5704AL [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 CCCCC(=O)Br 7391AF [1,0,0,0,0,0|1,0,0]=2 41 B6R0.4 CCCCC(C)Br 5535AL [1,0,0,0,0,0|2,0,1]=4 42 B6R0.4 CCCCC(C)C 5734AL [1,0,0,0,0,0|2,0,1]=4 43 B6R0.4 CCCCC(C)Cl 5578AL [1,0,0,0,0,0|2,0,1]=4 44 B6R0.4 CCCCC(C)N 7573AF [1,0,0,0,0,0|2,0,1]=4 45 B6R0.4 CCCCC(C)O 9467AB [1,0,0,0,0,0|1,0,1]=3 46 B6R0.4 CCCO[N+](=O)[O-] X5340 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.4 CC\C=C\C(=O)O 6805AA [1,0,0,0,0,0|0,0,2]=3 48 B6R0.4 CSCCC(=O)Cl 6126AL [1,0,0,0,0,0|2,0,0]=3 49 B6R0.4 O=C(O)C#CCO 1204AC [1,0,0,0,0,0|1,0,2]=4 50 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O E693 [0,1,0,0,0,0|0,0,0]=1 51 B8R0.2 COC(=O)C(C)C(=O)O 2314AJ [0,1,0,0,0,0|2,0,1]=4 52 B8R0.5 C#CC[C@@H](N)CC(=O)O 3836AB [0,1,0,0,0,0|1,0,1]=3 53 B8R0.5 C#CC[C@H](N)CC(=O)O 3835AB [0,1,0,0,0,0|1,0,1]=3 54 B8R0.5 C=C(C)CC(C)CCC 5311AL [0,1,0,0,0,0|2,0,0]=3 55 B8R0.5 C=CC[C@@H](N)CC(=O)O Z5979 [0,1,0,0,0,0|1,0,1]=3 56 B8R0.5 C=CC[C@H](N)CC(=O)O Z5808 [0,1,0,0,0,0|1,0,1]=3 57 B8R0.5 CCCC(C)CC(C)C 5321AL [0,1,0,0,0,0|2,0,1]=4 58 B8R0.5 CN(CCO)CC(=O)O 8726AD [0,1,0,0,0,0|1,0,0]=2 59 B8R0.16 C=CC(CC)OC(C)=O 4942AL [0,1,0,0,0,0|2,0,1]=4 60 B8R0.16 CCN(CC)CC(=O)O 5131AD [0,1,0,0,0,0|1,0,0]=2 61 B8R0.16 CCN(CC)CC(=O)[O-] 8434AL [0,1,0,0,0,0|1,0,1]=3 62 B8R0.16 COC(CC(C)O)OC 6025AJ [0,1,0,0,0,0|2,0,1]=4 63 B8R0.19 CCC(C)NC(=O)CN 1865AD [0,1,0,0,0,0|2,0,0]=3 64 B8R0.19 CCN(C)CC(=O)NN 0866AD [0,1,0,0,0,0|2,0,0]=3 65 B8R0.19 COC(=O)C[C@H](O)CO 5051AC [0,1,0,0,0,0|2,0,0]=3 66 B8R0.19 COC(=O)\C=C(/C)OC 3885AE [0,1,0,0,0,0|1,0,2]=4 67 B8R0.23 CC(=O)CC(C)C(=O)O 7660AE [0,1,0,0,0,0|2,0,1]=4 68 B8R0.23 CC(=O)N(C)CC(=O)O 6236AE [0,1,0,0,0,0|1,0,1]=3 69 B8R0.23 CC(C)[C@@H](N)CC(=O)O 0469AP [0,1,0,0,0,0|1,0,0]=2 70 B8R0.23 CC(C)[C@@H](N)CC(=O)O Z5862 [0,1,0,0,0,0|1,0,0]=2 71 B8R0.23 CC(C)[C@H](N)CC(=O)O Z5766 [0,1,0,0,0,0|1,0,0]=2 72 B8R0.23 CN(CC(=O)O)C(N)=O 9654AD [0,1,0,0,0,0|2,0,1]=4 73 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 9975AA [0,1,0,0,0,0|1,0,0]=2 74 B8R0.23 C[C@H](CC(=O)O)C(=O)O 9223AJ [0,1,0,0,0,0|1,0,1]=3 75 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 6580AH [0,1,0,0,0,0|2,0,1]=4 76 B8R0.24 CCC(C)CC(C)(C)C 5091AL [0,1,0,0,0,0|2,0,1]=4 77 B8R0.34 CCC(C)(O)CC(C)C 5937AL [0,1,0,0,0,0|2,0,1]=4 78 B8R0.34 COC(C)(C)CC(C)O 7818AF [0,1,0,0,0,0|2,0,1]=4 79 B8R0.34 CSC(C)(C)CC(C)=O U806 [0,1,0,0,0,0|2,0,0]=3 80 B8R1.1 CCC1COC(=O)N1 5157AD [0,0,0,1,0,0|1,0,0]=2 81 B8R1.1 CCC1CSC(C)=N1 5718AL [0,0,0,1,0,0|2,1,0]=4 82 B8R1.1 NCC1CCC(=O)N1 X3339 [0,0,0,1,0,0|3,0,0]=4 83 B8R1.1 O=C1CC(CO)CN1 7314AE [0,0,0,1,0,0|2,0,0]=3 84 B8R1.1 O=C1CCC(CO)C1 W1896 [0,0,0,1,0,0|2,0,0]=3 85 B8R1.1 O=C1CCC(CO)N1 9405AB [0,0,0,1,0,0|3,0,0]=4 86 B8R1.1 O=C1NCC(CO)O1 V7609 [0,0,0,1,0,0|3,0,0]=4 87 B8R1.1 OCC1CCC(O)C1 W1894 [0,0,0,1,0,0|2,0,1]=4 88 B8R1.4 CC1CC(=O)CCN1 1072AC [0,0,0,1,0,0|2,0,0]=3 89 B8R1.4 CC1CC(O)CCN1 1810AJ [0,0,0,1,0,0|2,0,1]=4 90 B8R1.4 CC1CCCC(=O)N1 6454AJ [0,0,0,1,0,0|2,0,0]=3 91 B8R1.4 CC1CCCC(N)C1 V8849 [0,0,0,1,0,0|2,0,1]=4 92 B8R1.4 CC1CCCC(N)C1 W7860 [0,0,0,1,0,0|2,0,1]=4 93 B8R1.4 CC1CCOC(C)O1 5310AL [0,0,0,1,0,0|2,0,1]=4 94 B8R1.4 CC1COCC(=O)N1 V7159 [0,0,0,1,0,0|3,0,0]=4 95 B8R1.4 CN1CCC=C(Br)C1 1699AE [0,0,0,1,0,0|3,0,0]=4 96 B8R1.4 CN1CCC=C(Br)C1 2180AJ [0,0,0,1,0,0|3,0,0]=4 97 B8R1.4 CN1CCCC(=O)C1 9933AH [0,0,0,1,0,0|2,0,0]=3 98 B8R1.4 CN1CCCC(=O)C1 9934AH [0,0,0,1,0,0|2,0,0]=3 99 B8R1.4 CN1CCC[C@H](O)C1 Z2139 [0,0,0,1,0,0|2,0,1]=4 100 B8R1.4 C[C@@H]1CCC[C@@H](C)C1 9192AL [0,0,0,1,0,0|2,0,1]=4 101 B8R1.4 C[C@@H]1CNCC(=O)N1 9027AH [0,0,0,1,0,0|3,0,0]=4 102 B8R1.4 C[C@@H]1COCC(=O)N1 3435AA [0,0,0,1,0,0|3,0,0]=4 103 B8R1.4 C[C@H]1CCC[C@@H](C)C1 7412AL [0,0,0,1,0,0|2,0,1]=4 104 B8R1.4 C[C@H]1COCC(=O)N1 Z8132 [0,0,0,1,0,0|3,0,0]=4 105 B8R1.4 NC1CCNC(=O)C1 X9664 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.4 O[C@H]1CCC[C@@H](O)C1 7408AL [0,0,0,1,0,0|2,0,1]=4 107 B8R1.18 CC1CC(=O)NC1=O 2461AL [0,0,0,1,0,0|2,0,1]=4 108 B8R1.18 O=C1OC(Cl)C(Cl)O1 2585AL [0,0,0,1,0,0|3,0,0]=4 109 B8R1.34 CC(=O)OC1CNC1 9055AE [0,0,0,1,0,0|3,0,0]=4 110 B8R1.34 O=C(O)C=C1CCC1 1680AJ [0,0,0,1,0,0|0,0,2]=3 111 B8R1.34 O=C(O)CC1CNC1 1241AJ [0,0,0,1,0,0|1,0,0]=2 112 B6R0.3 C=C(CBr)C(=O)O 1795AL [0,0,0,0,1,0|1,0,2]=4 113 B6R0.3 CC(=O)C(N)CO 6844AC [0,0,0,0,1,0|3,0,0]=4 114 B6R0.3 CC(CS)C(=O)O Y3236 [0,0,0,0,1,0|1,0,0]=2 115 B6R0.3 CCC(Br)C(N)=O 5224AE [0,0,0,0,1,0|2,0,0]=3 116 B6R0.3 CCC(C)C(C)=O U423 [0,0,0,0,1,0|1,0,0]=2 117 B6R0.3 CCC(C)C(C)C 5239AL [0,0,0,0,1,0|2,0,1]=4 118 B6R0.3 CCC(O)C(=O)[O-] 8154AL [0,0,0,0,1,0|1,0,1]=3 119 B6R0.3 CCC(S)C(C)=O 9471AJ [0,0,0,0,1,0|2,0,0]=3 120 B6R0.3 CCN(C)C(=N)N 8784AC [0,0,0,0,1,0|3,0,0]=4 121 B6R0.3 CC[C@@H](C)C(=O)O 1204AL [0,0,0,0,1,0|0,0,0]=1 122 B6R0.3 CC[C@@H](C)C(N)=O 5046AB [0,0,0,0,1,0|1,0,0]=2 123 B6R0.3 CC[C@@H](Cl)C(=O)O 4152AL [0,0,0,0,1,0|1,0,0]=2 124 B6R0.3 CC[C@H](Cl)C(=O)O Z6043 [0,0,0,0,1,0|1,0,0]=2 125 B6R0.3 CN[C@H](C)C(=O)O Z5607 [0,0,0,0,1,0|1,0,0]=2 126 B6R0.3 CSC(C)C(=O)O 6148AE [0,0,0,0,1,0|1,0,0]=2 127 B6R0.3 CSC(C)C(C)=O 6125AL [0,0,0,0,1,0|2,0,0]=3 128 B6R0.3 C[C@@H](CN)C(=O)O 5862AB [0,0,0,0,1,0|1,0,0]=2 129 B6R0.3 C\C=C(/C)C(C)=O 6105AL [0,0,0,0,1,0|1,0,2]=4 130 B6R0.3 C\C=C(\C)C(=O)O 8382AJ [0,0,0,0,1,0|0,0,2]=3 131 B6R0.3 NC(=O)C(Br)CBr 5213AL [0,0,0,0,1,0|3,0,0]=4 132 B6R0.3 NC(=O)C(N)CO 2131AB [0,0,0,0,1,0|3,0,0]=4 133 B6R0.3 NC[C@H](N)C(=O)O 0179AB [0,0,0,0,1,0|2,0,0]=3 134 B6R0.3 N[C@@H](CCl)C(=O)O Z5908 [0,0,0,0,1,0|2,0,0]=3 135 B6R0.3 N[C@@H](CO)C(=O)O Z6084 [0,0,0,0,1,0|2,0,0]=3 136 B6R0.3 N[C@H](CCl)C(=O)O 5119AB [0,0,0,0,1,0|2,0,0]=3 137 B6R0.3 O=C(O)C(Br)CF 0454AQ [0,0,0,0,1,0|2,0,0]=3 138 B6R0.3 O=C(O)C(Cl)CO 0455AQ [0,0,0,0,1,0|2,0,0]=3 139 B6R0.3 O=C(O)C(O)CCl 2399AL [0,0,0,0,1,0|2,0,0]=3 140 B6R0.3 O=C([O-])C(O)CO 7310AL [0,0,0,0,1,0|2,0,1]=4 141 B8R0.9 CCC(=O)CCC(C)=O 8738AA [0,0,0,0,0,1|2,0,1]=4 142 B8R0.9 CCC(=O)COC(C)=O X5648 [0,0,0,0,0,1|2,0,1]=4 143 B8R0.9 CCC(=O)NCC(=O)O 7387AD [0,0,0,0,0,1|1,0,1]=3 144 B8R0.9 CCC(C)CCC(C)C 5380AL [0,0,0,0,0,1|2,0,1]=4 145 B8R0.9 CCC(C)CCC(C)O 6794AL [0,0,0,0,0,1|1,0,1]=3 146 B8R0.9 CCC(C)COC(C)=O 1426AQ [0,0,0,0,0,1|1,0,0]=2 147 B8R0.9 CNC(=O)CCC(=O)O 5678AE [0,0,0,0,0,1|2,0,1]=4 148 B5R0.1 C=CCC(C)C 6595AL [2,0,0,0,0,0|1,0,0]=3 149 B5R0.1 C=CCC(C)O 7318AF [2,0,0,0,0,0|2,0,0]=4 150 B5R0.1 C=COC(C)C 3476AL [2,0,0,0,0,0|2,0,0]=4 151 B5R0.1 CC(C)CCCl 7326AF [2,0,0,0,0,0|1,0,1]=4 152 B5R0.1 CNCC(C)=O 4565AF [2,0,0,0,0,0|2,0,0]=4 153 B5R0.1 CNCC(C)C 8603AL [2,0,0,0,0,0|2,0,0]=4 154 B5R0.1 C[C@H](N)CCO 3502AC [2,0,0,0,0,0|1,0,1]=4 155 B5R0.1 C\C=C\C(C)C 7501AF [2,0,0,0,0,0|1,0,1]=4 156 B5R0.1 NC(=O)CCO 8063AJ [2,0,0,0,0,0|2,0,0]=4 157 B5R0.1 O=C(O)CCF 6350AB [2,0,0,0,0,0|1,0,0]=3 158 B5R0.2 C=CCCCN 7616AH [2,0,0,0,0,0|2,0,0]=4 159 B5R0.2 C=CCOCC 5601AE [2,0,0,0,0,0|2,0,0]=4 160 B5R0.2 CCCCOC 7303AL [2,0,0,0,0,0|2,0,0]=4 161 B5R0.2 CCC\C=N\O 7272AF [2,0,0,0,0,0|1,0,1]=4 162 B5R0.3 CC(CN)CN 1710AB [2,0,0,0,0,0|2,0,0]=4 163 B5R0.3 CC(CN)CO 0163AC [2,0,0,0,0,0|1,0,0]=3 164 B5R0.3 CCC(=O)CO X5132 [2,0,0,0,0,0|1,0,1]=4 165 B5R0.3 CCC(C)CCl U282 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.3 CCC(C)NN 9798AD [2,0,0,0,0,0|2,0,0]=4 167 B5R0.3 CCC(Cl)CCl 4449AL [2,0,0,0,0,0|2,0,0]=4 168 B5R0.3 CCC(O)CBr 4766AL [2,0,0,0,0,0|2,0,0]=4 169 B5R0.3 CCC(S)CS 4441AL [2,0,0,0,0,0|1,1,0]=4 170 B5R0.3 CC[C@H](C)CCl 4194AL [2,0,0,0,0,0|1,0,0]=3 171 B5R0.3 C\C=C(/C)CC 0241AQ [2,0,0,0,0,0|1,0,1]=4 172 B5R0.3 C\C=C(/C)CC 9220AL [2,0,0,0,0,0|1,0,1]=4 173 B5R0.3 C\C=C(\C)CC 7440AL [2,0,0,0,0,0|1,0,1]=4 174 B7R0.3 CCCCC(C)CC 6251AE [1,1,0,0,0,0|1,0,1]=4 175 B7R0.3 CCN(C)CCCO 4272AE [1,1,0,0,0,0|1,0,1]=4 176 B7R0.3 CC[C@H](C)CCCO 4203AL [1,1,0,0,0,0|0,0,1]=3 177 B7R0.5 CC(CCO)N(C)C 9228AD [1,1,0,0,0,0|1,0,1]=4 178 B7R0.7 CCCC(C)CCO 6091AL [1,1,0,0,0,0|0,0,1]=3 179 B7R0.7 CCC[C@H](N)CCO 0636AC [1,1,0,0,0,0|1,0,1]=4 180 B7R0.10 C=CC(C)C(C)CC 5904AL [1,1,0,0,0,0|1,0,0]=3 181 B7R0.10 CCC(C)C(C)CC 5907AL [1,1,0,0,0,0|1,0,1]=4 182 B7R0.12 C=CCN(CC)CC 8432AL [1,1,0,0,0,0|2,0,0]=4 183 B7R0.9 CC(=O)CC(C)(C)N 7542AF [1,1,0,0,0,0|1,0,0]=3 184 B7R0.9 CC(C)(N)CC(=O)O W7151 [1,1,0,0,0,0|0,0,0]=2 185 B7R0.16 CC(C(=O)O)N(C)C 5353AD [1,1,0,0,0,0|1,0,0]=3 186 B7R0.16 CC(C)C(=O)C(=O)[O-] 4739AB [1,1,0,0,0,0|0,0,2]=4 187 B7R0.16 CC(C)C(F)C(=O)O W3426 [1,1,0,0,0,0|0,0,0]=2 188 B7R0.4 C=C(C)CCCCC 5698AL [1,1,0,0,0,0|2,0,0]=4 189 B7R0.4 C=CCSCC(=O)O 6981AD [1,1,0,0,0,0|0,0,2]=4 190 B7R0.4 CC(=O)CCCC#N 6789AL [1,1,0,0,0,0|1,0,1]=4 191 B7R0.4 CC(=O)NCCCN V5818 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.4 CC(=O)NCCCN V6432 [1,1,0,0,0,0|2,0,0]=4 193 B7R0.4 CC(=O)NCCCO 8280AC [1,1,0,0,0,0|2,0,0]=4 194 B7R0.4 CCCCNC(C)=O 7541AF [1,1,0,0,0,0|1,0,0]=3 195 B7R0.4 CCOCCC(C)=O 6489AL [1,1,0,0,0,0|1,0,0]=3 196 B7R0.4 CCSCCC(=O)O 8721AE [1,1,0,0,0,0|0,0,0]=2 197 B7R0.4 COCCNC(N)=O V4427 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.6 C=C(C)CCC(C)C 5371AL [1,1,0,0,0,0|2,0,0]=4 199 B7R0.6 CC(=O)CCN(C)C 8474AD [1,1,0,0,0,0|2,0,0]=4 200 B7R0.6 CC(=O)SCC(=O)O Y7206 [1,1,0,0,0,0|1,0,1]=4 201 B7R0.6 C[C@H](O)CC[C@H](C)O 4119AB [1,1,0,0,0,0|1,0,1]=4 202 B7R0.8 O=P(O)(O)CCCBr 4063AL [1,1,0,0,0,0|2,0,0]=4 203 B7R0.13 C#CC(C)(C)C(=O)O Z3525 [0,1,0,0,1,0|0,0,2]=4 204 B7R0.13 CC(C)(CN)C(=O)O 9909AA [0,1,0,0,1,0|1,0,0]=3 205 B7R0.13 CCC(C)(N)C(=O)O V6829 [0,1,0,0,1,0|0,0,0]=2 206 B7R0.13 COC(C)(C)C(C)=O X6059 [0,1,0,0,1,0|2,0,0]=4 207 B7R0.13 NCC(F)(F)C(=O)O 5777AJ [0,1,0,0,1,0|2,0,0]=4 208 B7R0.15 CCC(OC)C(=O)O 8292AB [0,1,0,0,1,0|0,0,0]=2 209 B7R0.15 CN[C@H](CO)C(=O)O 0556AP [0,1,0,0,1,0|1,0,0]=3 210 B9R0.7 CC(C)C(=O)NCC(=O)O 8005AA [0,1,0,0,0,1|1,0,1]=4 211 B9R0.7 CC(C)N(C)CCC(=O)O 8219AD [0,1,0,0,0,1|1,0,0]=3 212 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O 4199AL [0,1,0,0,0,1|1,0,1]=4 213 B9R0.7 C[C@H](CCC(=O)O)C(=O)O 4125AL [0,1,0,0,0,1|1,0,1]=4 214 B9R0.23 CCC(=O)N(C)CC(=O)O 3841AE [0,1,0,0,0,1|1,0,1]=4 215 B9R0.23 CCC(C)C(N)CC(=O)O 2728AE [0,1,0,0,0,1|0,0,0]=2 216 B9R0.42 CCC(=O)NC(C)C(=O)O 5709AE [0,1,0,0,0,1|1,0,1]=4 217 B9R0.42 CCN(C)CC(C)C(=O)O 0859AF [0,1,0,0,0,1|1,0,0]=3 218 B9R0.48 CCCC(C)CCC(C)=O 6799AL [0,1,0,0,0,1|1,0,0]=3 219 B9R0.6 CCOC(=O)C(C)C(=O)O 2263AJ [0,2,0,0,0,0|1,0,1]=4 220 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC 2134AB [0,2,0,0,0,0|0,0,0]=2 221 B9R0.32 COC(C)(C)C(Br)C(=O)O 1051AQ [0,2,0,0,0,0|1,0,0]=3 222 B9R0.41 CCC(CC)C(N)C(=O)O 4313AD [0,2,0,0,0,0|0,0,0]=2 223 B9R0.41 CCN(CC)C(=O)C(=O)O 5537AE [0,2,0,0,0,0|1,0,1]=4 224 B9R0.79 CC(C(=O)O)C(C)C(=O)O X7355 [0,2,0,0,0,0|1,0,1]=4 225 B9R0.79 CC(C(=O)O)C(N)C(=O)O 0243AC [0,2,0,0,0,0|1,0,1]=4 226 B9R0.79 CC(C)[C@H](O)[C@H](N)C(=O)O Z3806 [0,2,0,0,0,0|1,0,0]=3 227 B9R0.79 C[C@H](C(=O)O)[C@@H](C)C(=O)O X7354 [0,2,0,0,0,0|1,0,1]=4 228 B9R0.4 CCCCC(N)CC(=O)O 8056AC [0,2,0,0,0,0|1,0,0]=3 229 B9R0.4 COCCN(C)CC(=O)O 9512AL [0,2,0,0,0,0|1,0,0]=3 230 B9R0.34 CCC(C)NC(=O)CNC 1462AD [0,2,0,0,0,0|2,0,0]=4 231 B9R0.34 CCCC(=O)OC(C)CC 8954AL [0,2,0,0,0,0|2,0,0]=4 232 B9R0.34 CCOC(=O)C[C@H](O)CBr 6466AC [0,2,0,0,0,0|2,0,0]=4 233 B9R0.34 C\C=C\C(=O)OC(C)CC 7496AL [0,2,0,0,0,0|2,0,0]=4 234 B9R0.53 CC(=O)NC(C)CC(=O)O 4009AD [0,2,0,0,0,0|0,0,1]=3 235 B9R0.53 CC(=O)OC(C)CC(C)C 7965AF [0,2,0,0,0,0|2,0,0]=4 236 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 5270AC [0,2,0,0,0,0|1,0,0]=3 237 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 5354AA [0,2,0,0,0,0|1,0,0]=3 238 B9R0.39 CNC(CC(=O)O)C(=O)O V5028 [0,2,0,0,0,0|1,0,1]=4 239 B9R0.10 CC(C)(C)C(N)CC(=O)O 0472AB [0,2,0,0,0,0|1,0,0]=3 240 B9R0.10 CC(CC(=O)O)C(F)(F)F 1092AE [0,2,0,0,0,0|1,0,0]=3 241 B9R0.10 CN(CC(=O)O)S(C)(=O)=O Z7720 [0,2,0,0,0,0|2,0,0]=4 242 B9R0.10 O=C(O)CC(O)C(F)(F)F 3672AC [0,2,0,0,0,0|2,0,0]=4 243 B7R1.1 BrCC1CCOC1 8390AA [1,0,0,1,0,0|1,0,1]=4 244 B7R1.1 CCC1CCCC1 7901AL [1,0,0,1,0,0|1,0,1]=4 245 B7R1.1 CCC1CCNC1 9496AE [1,0,0,1,0,0|1,0,1]=4 246 B7R1.1 CNC1CCOC1 Z5570 [1,0,0,1,0,0|1,0,1]=4 247 B7R1.1 CN[C@@H]1CCOC1 2045AJ [1,0,0,1,0,0|1,0,1]=4 248 B7R1.1 CN[C@@H]1CCOC1 9048AH [1,0,0,1,0,0|1,0,1]=4 249 B7R1.2 CC1CNC(=O)C1 X7991 [1,0,0,1,0,0|1,0,0]=3 250 B7R1.2 CC1CNC(=O)O1 8398AC [1,0,0,1,0,0|2,0,0]=4 251 B7R1.2 C[C@H]1C[C@H](O)CN1 1991AA [1,0,0,1,0,0|1,0,1]=4 252 B7R1.2 NC1CCC(O)C1 6561AA [1,0,0,1,0,0|1,0,1]=4 253 B7R1.2 NC1CNC(=O)C1 9509AL [1,0,0,1,0,0|2,0,0]=4 254 B7R1.2 N[C@H]1CC[C@@H](O)C1 5418AA [1,0,0,1,0,0|1,0,1]=4 255 B7R1.2 O=C1CCC(I)C1 3588AC [1,0,0,1,0,0|1,0,0]=3 256 B7R1.2 O=C1CCC(O)N1 W1140 [1,0,0,1,0,0|2,0,0]=4 257 B7R1.3 CC1C=CCCC1 6090AL [1,0,0,1,0,0|1,0,1]=4 258 B7R1.3 CC1CCOCO1 8171AJ [1,0,0,1,0,0|1,0,1]=4 259 B7R1.3 C[C@@H]1CCCNC1 Z4441 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.3 NC1CC=CCC1 3966AJ [1,0,0,1,0,0|2,0,0]=4 261 B7R1.6 CNCC1CCC1 3149AD [1,0,0,1,0,0|2,0,0]=4 262 B7R1.6 O=CCC1CCC1 0019AC [1,0,0,1,0,0|0,0,0]=2 263 B7R1.6 OCCN1CCC1 0462AC [1,0,0,1,0,0|1,0,1]=4 264 B7R1.10 C=C1CC(CN)C1 5243AD [1,0,0,1,0,0|2,0,0]=4 265 B7R1.10 CCN1CC(O)C1 2284AJ [1,0,0,1,0,0|1,0,1]=4 266 B7R1.10 NC[C@H]1C[C@H](O)C1 2731AD [1,0,0,1,0,0|1,0,1]=4 267 B7R1.10 O=C1CC(CCl)C1 2253AL [1,0,0,1,0,0|1,0,0]=3 268 B7R1.10 O=C1CC(CO)C1 9616AA [1,0,0,1,0,0|1,0,0]=3 269 B7R1.18 N=C(N)C1CCC1 9638AJ [1,0,0,1,0,0|2,0,0]=4 270 B7R1.18 NC(=O)C1CCN1 Z9521 [1,0,0,1,0,0|2,0,0]=4 271 B7R1.18 NC(=O)C1CNC1 1496AC [1,0,0,1,0,0|2,0,0]=4 272 B7R1.18 NC(=O)C1CNC1 Z4019 [1,0,0,1,0,0|2,0,0]=4 273 B7R1.18 O=C(O)C1CCN1 0741AC [1,0,0,1,0,0|1,0,0]=3 274 B7R1.18 O=C(O)C1CCO1 3540AC [1,0,0,1,0,0|1,0,0]=3 275 B9R1.1 CCC1CCC(O)CC1 6248AB [0,0,0,1,0,1|1,0,1]=4 276 B9R1.1 CNC1CCC(=O)CC1 Y5985 [0,0,0,1,0,1|2,0,0]=4 277 B9R1.1 O=C1CCC(CO)CN1 7233AA [0,0,0,1,0,1|2,0,0]=4 278 B9R1.35 CC1NC(C(=O)O)CS1 2967AE [0,0,0,1,0,1|1,0,0]=3 279 B9R1.35 CN1CC[C@H](C(=O)O)C1 6382AC [0,0,0,1,0,1|1,0,0]=3 280 B9R1.35 NC1CNC(C(=O)O)C1 Y7723 [0,0,0,1,0,1|2,0,0]=4 281 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 Y6730 [0,0,0,1,0,1|1,0,0]=3 282 B9R1.35 N[C@@H]1CN[C@@H](C(=O)O)C1 W4980 [0,0,0,1,0,1|2,0,0]=4 283 B9R1.35 O=C(O)C1CCC(O)C1 0331AA [0,0,0,1,0,1|1,0,0]=3 284 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 Z5831 [0,0,0,1,0,1|2,0,0]=4 285 B9R1.35 O=C(O)[C@H]1C[C@H](F)CN1 U345 [0,0,0,1,0,1|2,0,0]=4 286 B9R1.35 O=C1CC[C@@H](C(=O)O)C1 Y8727 [0,0,0,1,0,1|1,0,1]=4 287 B9R1.35 O=C1CC[C@H](C(=O)O)C1 V2781 [0,0,0,1,0,1|1,0,1]=4 288 B9R1.49 CN1CCCC(=O)CC1 W4017 [0,0,0,1,0,1|2,0,0]=4 289 B9R1.69 CC1CC(=O)CCC1O 4918AC [0,0,0,1,0,1|2,0,0]=4 290 B9R1.84 O=[N+]([O-])CCC1CCC1 0886AA [0,0,0,1,0,1|1,0,1]=4 291 B9R1.95 COC1CC(C(=O)O)C1 6586AB [0,0,0,1,0,1|1,0,0]=3 292 B9R1.41 CN1CSCC1C(=O)O 6486AE [0,1,0,1,0,0|1,0,0]=3 293 B9R1.41 O=C(O)C1CSCC1=O 3411AD [0,1,0,1,0,0|1,0,1]=4 294 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O 8555AH [0,1,0,1,0,0|1,0,0]=3 295 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O 8692AH [0,1,0,1,0,0|1,0,0]=3 296 B9R1.110 NC(C(=O)O)C1CCC1 X5232 [0,1,0,1,0,0|0,0,0]=2 297 B9R1.110 N[C@@H](C(=O)O)C1CCC1 X5301 [0,1,0,1,0,0|0,0,0]=2 298 B9R1.7 COC[C@@H]1COC(=O)O1 4142AL [0,1,0,1,0,0|1,0,0]=3 299 B9R1.7 COC[C@H]1CNC(=O)O1 1743AB [0,1,0,1,0,0|2,0,0]=4 300 B9R1.7 COC[C@H]1COC(=O)O1 4184AL [0,1,0,1,0,0|1,0,0]=3 301 B9R1.13 CC(=O)CC1C=CCC1 7924AF [0,1,0,1,0,0|1,0,1]=4 302 B9R1.13 CC(=O)OC1CCNC1 1432AD [0,1,0,1,0,0|2,0,0]=4 303 B9R1.13 O=C(O)C=C1CCCC1 9908AA [0,1,0,1,0,0|0,0,2]=4 304 B9R1.13 O=C(O)CC1CCCN1 8327AB [0,1,0,1,0,0|0,0,0]=2 305 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 2070AL [0,1,0,1,0,0|1,0,0]=3 306 B9R1.34 CC1CC(=O)CC(C)N1 1417AJ [0,1,0,1,0,0|1,0,0]=3 307 B9R1.34 CC1CC(O)CC(C)O1 0633AE [0,1,0,1,0,0|1,0,1]=4 308 B9R1.48 CC1CC(=O)NCCN1 Y4643 [0,1,0,1,0,0|1,0,0]=3 309 B9R1.66 CC1(C)CC(=O)CCN1 1326AJ [0,1,0,1,0,0|2,0,0]=4 310 B9R1.137 CC(=CC(=O)O)C1CC1 Y5784 [0,1,0,1,0,0|0,0,2]=4 311 B9R1.2 CCC1CCCC(O)C1 5870AJ [0,1,0,1,0,0|1,0,1]=4 312 B9R1.2 COC1=CCCN(C)C1 6375AJ [0,1,0,1,0,0|2,0,0]=4 313 B9R1.2 NCC1CCCC(=O)N1 3336AJ [0,1,0,1,0,0|2,0,0]=4 314 B9R1.2 O=C1CC(CO)CCN1 5141AE [0,1,0,1,0,0|1,0,0]=3 315 B9R1.2 O=C1CCCC(CO)N1 3344AJ [0,1,0,1,0,0|2,0,0]=4 316 B9R1.2 O=C1CCC[C@@H](CO)N1 5437AA [0,1,0,1,0,0|2,0,0]=4 317 B9R1.79 COC(=O)CC1CNC1 4710AC [0,1,0,1,0,0|1,0,0]=3 318 B9R1.79 NCC(=O)NC1CCC1 4992AH [0,1,0,1,0,0|2,0,0]=4 319 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O 7217AA [0,1,0,1,0,0|1,0,1]=4 320 B9R1.114 O=S(=O)(Cl)CC1CCC1 4196AA [0,1,0,1,0,0|1,0,1]=4 321 B9R2.109 O=C1CCCC2CC12 3165AL [0,0,0,2,0,0|1,0,0]=3 322 B9R2.138 O=C1CC2(CCC2)C1 4503AJ [0,0,0,2,0,0|1,0,0]=3 323 B9R2.143 O=C(O)C1CC12CC2 8844AA [0,0,0,2,0,0|0,0,0]=2 324 B5R0.5 C=C(C)C(C)C 5230AL [1,0,0,0,1,0|2,0,0]=4 325 B5R0.5 CC(=O)C(C)F 0085AF [1,0,0,0,1,0|2,0,0]=4 326 B5R0.5 CC(O)C(=O)O Y1768 [1,0,0,0,1,0|1,0,0]=3 327 B5R0.5 C[C@H](N)C(N)=O 7048AH [1,0,0,0,1,0|2,0,0]=4 328 B5R0.5 O=C(O)C(Cl)Br 8168AB [1,0,0,0,1,0|2,0,0]=4 329 B5R0.5 O=C(O)C(F)Br 8446AJ [1,0,0,0,1,0|2,0,0]=4 330 B5R0.5 O=C(O)C(F)Cl 4068AE [1,0,0,0,1,0|2,0,0]=4