0 B7R0.7 CCC[C@H](N)CCO A43513 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.7 CCOC(=O)CCBr E39188 [0,0,0,0,0,0|2,1,1]=4 2 B7R0.7 CCOC(=O)CCI E41273 [0,0,0,0,0,0|2,1,1]=4 3 B7R0.7 CCOC(=O)CCO E36682 [0,0,0,0,0,0|1,1,1]=3 4 B7R0.7 COCC(N)COC D40447 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.7 O=C(CCCl)CCCl D67616 [0,0,0,0,0,0|2,1,1]=4 6 B6R0.1 C=CC[C@@H](N)CO A41325 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.1 CCC[C@@H](Cl)CC C63946 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.1 CCC[C@H](N)CO A40443 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.1 CCC[C@H](N)CO A66421 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.1 CCOC(=O)CO E37817 [1,0,0,0,0,0|1,1,1]=4 11 B6R0.1 CNC[C@H](O)CO M37886 [1,0,0,0,0,0|1,1,0]=3 12 B6R0.1 COC(=O)CCO M24551 [1,0,0,0,0,0|1,1,1]=4 13 B6R0.1 CO[C@@H](C)CCO M68623 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.6 BrCCNCCBr B28721 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.6 C#CCCCCI K43321 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.6 C#CCCCCO H41456 [1,0,0,0,0,0|0,0,2]=3 17 B6R0.6 C=CCCCCBr B9212 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.6 C=CCCCCO H41549 [1,0,0,0,0,0|0,0,2]=3 19 B6R0.6 C=CCCCC[Mg+] H5025 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.6 CC=CCCCO H41548 [1,0,0,0,0,0|0,0,2]=3 21 B6R0.6 CCCCCC[Mg+] H31703 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.6 CCCCCNC M41618 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.6 CCCCN=[N+]=[N-] A1814 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.6 CCC\C=C\CO H41550 [1,0,0,0,0,0|0,0,2]=3 25 B6R0.6 CCOCCC#N E41255 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.6 CNCCCCBr B40429 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.6 CNCCCCO M38840 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.6 COCCCCBr B40422 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.6 ClCCCCCBr B39164 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.6 ClCCNCCCl B69332 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.6 FCCCCCBr B37978 [1,0,0,0,0,0|2,0,0]=3 32 B6R0.6 ICCCCCI D24633 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.6 N#CCCCCBr B41217 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.6 N#CCCCCCl C69554 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.6 N#CCCCCN A6983 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.6 NCCNCCO A68374 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.6 NCCOCCN X39968 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.6 NCCOCCN X40357 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.6 O=CCCCCCl C41277 [1,0,0,0,0,0|1,0,2]=4 40 B6R0.6 O=CCCCCO H32202 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.6 OCCOCCCl C60784 [1,0,0,0,0,0|2,0,0]=3 42 B6R0.6 OCCOCCO D43939 [1,0,0,0,0,0|2,0,0]=3 43 B8R0.1 C#CCCC(=O)CCO H6251 [0,1,0,0,0,0|0,1,2]=4 44 B8R0.1 CCCC[C@H](N)CCO A62132 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.3 CCOC(=O)[C@@H](N)CO E69027 [0,1,0,0,0,0|1,1,1]=4 46 B8R0.3 CCOC(=O)[C@@H](N)CO S41337 [0,1,0,0,0,0|1,1,1]=4 47 B8R0.3 CCOC(=O)[C@H](N)CO E69611 [0,1,0,0,0,0|1,1,1]=4 48 B8R0.5 CCC[C@H](N)CC(=O)O A43488 [0,1,0,0,0,0|1,0,1]=3 49 B8R0.5 CCOC(=O)C[C@@H](C)O E64944 [0,1,0,0,0,0|1,1,1]=4 50 B8R0.22 CCCN(C=O)CCC D43905 [0,1,0,0,0,0|2,1,0]=4 51 B8R0.30 O=S(=O)(CCO)CCO S69177 [0,1,0,0,0,0|2,1,0]=4 52 B8R1.4 CC1CC(N)CCO1 M26284 [0,0,0,1,0,0|1,0,0]=2 53 B8R1.4 CC1CC(O)CCN1 M11589 [0,0,0,1,0,0|1,1,0]=3 54 B8R1.4 CC1CC(O)CCO1 M14345 [0,0,0,1,0,0|0,1,0]=2 55 B8R1.4 CC1CNCC(C)C1 D39299 [0,0,0,1,0,0|3,0,0]=4 56 B8R1.4 CN1CCC[C@@H](N)C1 A1653 [0,0,0,1,0,0|3,0,0]=4 57 B8R1.4 CN1CCC[C@@H](N)C1 M16827 [0,0,0,1,0,0|3,0,0]=4 58 B8R1.4 CN1CCC[C@@H](O)C1 H1521 [0,0,0,1,0,0|2,0,0]=3 59 B8R1.4 CN1CCC[C@H](N)C1 A0282 [0,0,0,1,0,0|3,0,0]=4 60 B8R1.4 CN1CCC[C@H](N)C1 A1654 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.4 CN1CCC[C@H](N)C1 A7504 [0,0,0,1,0,0|3,0,0]=4 62 B8R1.4 CN1CCC[C@H](O)C1 H0286 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.4 CN1CCC[C@H](O)C1 H1522 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.4 C[C@@H]1CC(=O)CCN1 M10735 [0,0,0,1,0,0|1,1,1]=4 65 B8R1.4 C[C@@H]1CC(=O)CCO1 M11329 [0,0,0,1,0,0|0,1,1]=3 66 B8R1.4 C[C@@H]1CN(C)CCN1 D27738 [0,0,0,1,0,0|3,0,0]=4 67 B8R1.4 C[C@@H]1CN(C)CCN1 D62333 [0,0,0,1,0,0|3,0,0]=4 68 B8R1.4 C[C@@H]1C[C@H](O)CCN1 M31245 [0,0,0,1,0,0|1,1,0]=3 69 B8R1.4 C[C@H]1CC(=O)CCN1 M10734 [0,0,0,1,0,0|1,1,1]=4 70 B8R1.4 C[C@H]1CC(=O)CCN1 M19737 [0,0,0,1,0,0|1,1,1]=4 71 B8R1.4 C[C@H]1CC(=O)CCN1 M8156 [0,0,0,1,0,0|1,1,1]=4 72 B8R1.4 C[C@H]1CC(=O)CCO1 M11328 [0,0,0,1,0,0|0,1,1]=3 73 B8R1.4 C[C@H]1CC(=O)CCO1 M14197 [0,0,0,1,0,0|0,1,1]=3 74 B8R1.4 C[C@H]1CN(C)CCN1 D41607 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.4 C[C@H]1C[C@@H](O)CCN1 M11590 [0,0,0,1,0,0|1,1,0]=3 76 B8R1.4 C[C@H]1C[C@@H](O)CCN1 M8079 [0,0,0,1,0,0|1,1,0]=3 77 B8R1.4 NC1CCCC(O)C1 A24893 [0,0,0,1,0,0|1,0,0]=2 78 B8R1.4 NC1CCCC(O)C1 A43477 [0,0,0,1,0,0|1,0,0]=2 79 B8R1.4 N[C@@H]1CCC[C@@H](O)C1 A17953 [0,0,0,1,0,0|1,0,0]=2 80 B8R1.4 N[C@@H]1CCC[C@H](O)C1 A24958 [0,0,0,1,0,0|1,0,0]=2 81 B8R1.4 N[C@@H]1CCC[C@H](O)C1 A32382 [0,0,0,1,0,0|1,0,0]=2 82 B8R1.4 N[C@H]1CCC[C@@H](N)C1 C23932 [0,0,0,1,0,0|2,0,0]=3 83 B8R1.4 N[C@H]1CCC[C@@H](O)C1 A31661 [0,0,0,1,0,0|1,0,0]=2 84 B8R1.4 N[C@H]1CCC[C@H](N)C1 C29966 [0,0,0,1,0,0|2,0,0]=3 85 B8R1.4 O=C1C[C@@H](O)CCN1 H38902 [0,0,0,1,0,0|1,1,1]=4 86 B8R1.4 O=C1C[C@@H](O)CCN1 H41262 [0,0,0,1,0,0|1,1,1]=4 87 B8R1.6 CCOC1CC(N)C1 E15188 [0,0,0,1,0,0|3,0,0]=4 88 B8R1.6 CCO[C@H]1C[C@@H](N)C1 E19476 [0,0,0,1,0,0|3,0,0]=4 89 B8R1.6 CCO[C@H]1C[C@H](N)C1 E15190 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.6 CN1CC(CCO)C1 M7516 [0,0,0,1,0,0|2,0,0]=3 91 B8R1.6 NC1CN(CCO)C1 A19490 [0,0,0,1,0,0|3,0,0]=4 92 B8R1.8 BrCCC1OCCO1 B41267 [0,0,0,1,0,0|2,1,0]=4 93 B8R1.8 CCO[C@@H]1CCNC1 E13930 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.8 CCO[C@H]1CCNC1 E14045 [0,0,0,1,0,0|3,0,0]=4 95 B8R1.8 CNC[C@H]1CCOC1 M1347 [0,0,0,1,0,0|2,0,0]=3 96 B8R1.8 COC[C@@H]1CCCN1 M14243 [0,0,0,1,0,0|3,0,0]=4 97 B8R1.8 COC[C@@H]1CCNC1 M14792 [0,0,0,1,0,0|3,0,0]=4 98 B8R1.8 COC[C@@H]1CCNC1 M31656 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.8 COC[C@H]1CCCN1 M14242 [0,0,0,1,0,0|3,0,0]=4 100 B8R1.8 COC[C@H]1CCNC1 M14793 [0,0,0,1,0,0|3,0,0]=4 101 B8R1.8 COC[C@H]1CCNC1 M26667 [0,0,0,1,0,0|3,0,0]=4 102 B8R1.8 COC[C@H]1CCNC1 M41581 [0,0,0,1,0,0|3,0,0]=4 103 B8R1.8 ClCCN1CCCC1 C41544 [0,0,0,1,0,0|3,0,0]=4 104 B8R1.8 NCCC1CCCC1 C46503 [0,0,0,1,0,0|2,0,0]=3 105 B8R1.8 NCCN1CCCC1 P41605 [0,0,0,1,0,0|3,0,0]=4 106 B8R1.8 NCC[C@H]1CCCO1 T1128 [0,0,0,1,0,0|1,1,0]=3 107 B8R1.8 OCC[C@H]1CCCN1 P11010 [0,0,0,1,0,0|1,0,0]=2 108 B8R1.8 OCC[C@H]1CCNC1 P29904 [0,0,0,1,0,0|2,0,0]=3 109 B8R1.11 CC[C@H]1CCCC1=O E43799 [0,0,0,1,0,0|1,1,1]=4 110 B8R1.11 CN1CCC[C@@H]1CN M8172 [0,0,0,1,0,0|3,0,0]=4 111 B8R1.11 CN1CCC[C@@H]1CO M14129 [0,0,0,1,0,0|2,0,0]=3 112 B8R1.11 CN1CCC[C@@H]1CO M41582 [0,0,0,1,0,0|2,0,0]=3 113 B8R1.11 CN1CCC[C@H]1CBr B41540 [0,0,0,1,0,0|3,0,0]=4 114 B8R1.11 CN1CCC[C@H]1CN M0297 [0,0,0,1,0,0|3,0,0]=4 115 B8R1.11 CN1CCC[C@H]1CN M43564 [0,0,0,1,0,0|3,0,0]=4 116 B8R1.11 CN1CCC[C@H]1CO M12480 [0,0,0,1,0,0|2,0,0]=3 117 B8R1.11 CO[C@H]1CCC[C@H]1N M60050 [0,0,0,1,0,0|3,0,0]=4 118 B8R1.11 C[C@@H]1CNC[C@H]1CO M41583 [0,0,0,1,0,0|2,0,0]=3 119 B8R1.11 C[C@H]1CNC[C@@H]1CO M60070 [0,0,0,1,0,0|2,0,0]=3 120 B8R1.11 N#C[C@@H]1CCC[C@@H]1N A13659 [0,0,0,1,0,0|2,0,1]=4 121 B8R1.11 N#C[C@H]1CCC[C@H]1N A20201 [0,0,0,1,0,0|2,0,1]=4 122 B8R1.11 NC[C@@H]1COC[C@H]1O A20782 [0,0,0,1,0,0|2,1,0]=4 123 B8R1.11 NC[C@H]1COC[C@H]1O A20734 [0,0,0,1,0,0|2,1,0]=4 124 B8R1.11 O=C1CCC[C@@H]1CO H41464 [0,0,0,1,0,0|0,1,1]=3 125 B8R1.11 O=C1NCC[C@@H]1CO H13645 [0,0,0,1,0,0|1,1,1]=4 126 B8R1.22 CN1CCCNCC1 M1344 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.22 C[C@H]1CCNCCN1 M13937 [0,0,0,1,0,0|3,0,0]=4 128 B8R1.22 F[C@H]1CCCNCC1 F12235 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.22 N[C@@H]1CCCCNC1 A14699 [0,0,0,1,0,0|3,0,0]=4 130 B8R1.22 N[C@H]1CCCCNC1 A41604 [0,0,0,1,0,0|3,0,0]=4 131 B8R1.22 O=C1CCCNCC1 H12307 [0,0,0,1,0,0|1,1,1]=4 132 B8R1.22 O=C1CCOCCN1 X16165 [0,0,0,1,0,0|1,1,1]=4 133 B8R1.22 O[C@H]1CCCNCC1 H12234 [0,0,0,1,0,0|1,1,0]=3 134 B8R1.37 CCOC(=O)[C@@H]1CO1 E29853 [0,0,0,1,0,0|1,1,1]=4 135 B8R1.66 NC1(CCO)CCC1 A61672 [0,0,0,1,0,0|1,0,0]=2 136 B8R1.66 NC1(CCO)COC1 A15387 [0,0,0,1,0,0|2,0,0]=3 137 B5R0.1 CCCB(O)O P5056 [2,0,0,0,0,0|1,1,0]=4 138 B5R0.1 CCC[C@@H](C)N P16023 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.1 CCC[C@H](C)N P22363 [2,0,0,0,0,0|1,0,0]=3 140 B5R0.1 COC[C@@H](C)N M40311 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.1 COC[C@@H](C)O M39959 [2,0,0,0,0,0|1,1,0]=4 142 B5R0.1 COC[C@H](C)O M61064 [2,0,0,0,0,0|1,1,0]=4 143 B5R0.1 C[C@@H](N)CCO A10772 [2,0,0,0,0,0|1,0,0]=3 144 B5R0.1 C[C@H](N)CCO A10771 [2,0,0,0,0,0|1,0,0]=3 145 B5R0.1 C[C@H](N)CCO A39964 [2,0,0,0,0,0|1,0,0]=3 146 B5R0.1 C[C@H](O)CCO B68917 [2,0,0,0,0,0|0,1,0]=3 147 B5R0.1 OCCC(F)F D60407 [2,0,0,0,0,0|2,0,0]=4 148 B5R0.2 BrCCCCBr D69410 [2,0,0,0,0,0|2,0,0]=4 149 B5R0.2 C#CCCCO P68382 [2,0,0,0,0,0|0,0,2]=4 150 B5R0.2 C=CCCCO P36921 [2,0,0,0,0,0|0,0,2]=4 151 B5R0.2 CCCCON B40310 [2,0,0,0,0,0|2,0,0]=4 152 B5R0.2 CNCCCCl C39954 [2,0,0,0,0,0|2,0,0]=4 153 B5R0.2 CNCCCO M36844 [2,0,0,0,0,0|1,0,0]=3 154 B5R0.2 CNCCOC M23409 [2,0,0,0,0,0|2,0,0]=4 155 B5R0.2 COCCCBr B68335 [2,0,0,0,0,0|2,0,0]=4 156 B5R0.2 COCCCO M69411 [2,0,0,0,0,0|1,0,0]=3 157 B5R0.2 ClCCCCI C40239 [2,0,0,0,0,0|2,0,0]=4 158 B5R0.2 ICCCCI D37834 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.2 NCCCCBr B39952 [2,0,0,0,0,0|2,0,0]=4 160 B5R0.2 NCCCCN D39162 [2,0,0,0,0,0|2,0,0]=4 161 B5R0.2 OCCCCBr B67330 [2,0,0,0,0,0|1,0,0]=3 162 B5R0.3 CC(CO)CO M60880 [2,0,0,0,0,0|2,0,0]=4 163 B5R0.3 CCC(=O)CO H36713 [2,0,0,0,0,0|0,1,1]=4 164 B5R0.3 CCC(N)CC P40440 [2,0,0,0,0,0|1,0,0]=3 165 B5R0.3 CC[C@@H](N)CO A39144 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.3 CC[C@@H](O)CO B39955 [2,0,0,0,0,0|0,1,0]=3 167 B5R0.3 CC[C@H](N)CO A39145 [2,0,0,0,0,0|1,0,0]=3 168 B5R0.3 CC[C@H](O)CO B39956 [2,0,0,0,0,0|0,1,0]=3 169 B5R0.3 CO[C@@H](C)CO M68380 [2,0,0,0,0,0|2,0,0]=4 170 B5R0.3 CO[C@H](C)CO M68381 [2,0,0,0,0,0|2,0,0]=4 171 B5R0.3 NC[C@@H](O)CO A67523 [2,0,0,0,0,0|1,1,0]=4 172 B5R0.3 NC[C@H](O)CO A38562 [2,0,0,0,0,0|1,1,0]=4 173 B5R0.3 NC[C@H](O)CO A67451 [2,0,0,0,0,0|1,1,0]=4 174 B5R0.3 OC[C@@H](O)CCl C69122 [2,0,0,0,0,0|1,1,0]=4 175 B5R0.3 OC[C@@H](O)CF F60905 [2,0,0,0,0,0|1,1,0]=4 176 B5R0.3 OC[C@H](O)CCl C68371 [2,0,0,0,0,0|1,1,0]=4 177 B5R0.3 OC[C@H](O)CF F60904 [2,0,0,0,0,0|1,1,0]=4 178 B7R0.2 CC(C)C[C@@H](N)CO L41620 [1,1,0,0,0,0|1,0,0]=3 179 B7R0.2 CC(C)C[C@H](N)CO A68907 [1,1,0,0,0,0|1,0,0]=3 180 B7R0.2 CC[C@H](C)CC(=O)O M41552 [1,1,0,0,0,0|1,0,1]=4 181 B7R0.2 CC[C@H](N)CC(=O)O A69512 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.2 CN(C)C[C@H](O)CO D68905 [1,1,0,0,0,0|1,1,0]=4 183 B7R0.3 CCCC[C@@H](N)CO A43512 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.3 CCCC[C@@H]([Mg+])CC E31708 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.5 CCC[C@@H](N)C(=O)O N40406 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.5 CCC[C@H](O)C(=O)O H40390 [1,1,0,0,0,0|0,1,1]=4 187 B7R0.10 CC[C@H](C)[C@H](N)CO K68906 [1,1,0,0,0,0|1,0,0]=3 188 B7R0.1 BrCCCCCCBr D41534 [1,1,0,0,0,0|1,0,0]=3 189 B7R0.1 C#CCCCCCO H67855 [1,1,0,0,0,0|0,0,1]=3 190 B7R0.1 C=CCCCCCBr B43831 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.1 C=CCCCCNC M43901 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.1 C=CCCCCNC M46504 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.1 CCCCCCCBr B43897 [1,1,0,0,0,0|1,0,0]=3 194 B7R0.1 CCCCCCC[Mg+] H31707 [1,1,0,0,0,0|1,0,0]=3 195 B7R0.1 CCCCCN=[N+]=[N-] A1948 [1,1,0,0,0,0|2,0,0]=4 196 B7R0.1 CNCCCCNC D41624 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.1 COCCOCCI K40420 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.1 COCCOCCN M38824 [1,1,0,0,0,0|2,0,0]=4 199 B7R0.1 ClCCCCCCBr B39200 [1,1,0,0,0,0|1,0,0]=3 200 B7R0.1 ClCCCCCCI C38559 [1,1,0,0,0,0|1,0,0]=3 201 B7R0.1 ICCCCCCI D41535 [1,1,0,0,0,0|1,0,0]=3 202 B7R0.1 N#CCOCCCO H31839 [1,1,0,0,0,0|1,0,1]=4 203 B7R0.1 NCCCCCCN H68834 [1,1,0,0,0,0|1,0,0]=3 204 B7R0.1 NCCCCCCO A36606 [1,1,0,0,0,0|0,0,0]=2 205 B7R0.1 NCCCNCCBr B40441 [1,1,0,0,0,0|2,0,0]=4 206 B7R0.1 NCCCNCCO H38578 [1,1,0,0,0,0|1,0,0]=3 207 B7R0.1 OCCCCCCBr B41603 [1,1,0,0,0,0|0,0,0]=2 208 B7R0.1 OCCCCCCCl C64682 [1,1,0,0,0,0|0,0,0]=2 209 B7R0.1 OCCCCCCI I4468 [1,1,0,0,0,0|0,0,0]=2 210 B7R0.1 [N-]=[N+]=NCCCCO A3815 [1,1,0,0,0,0|2,0,0]=4 211 B7R0.4 CC(=O)CCCCBr B41532 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.4 CC(C)CCCCBr B43898 [1,1,0,0,0,0|1,0,0]=3 213 B7R0.4 CCCCCB(O)O P38628 [1,1,0,0,0,0|1,0,0]=3 214 B7R0.4 CCCCC[C@H](C)O H43947 [1,1,0,0,0,0|0,0,0]=2 215 B7R0.4 CCCOCC(=O)O P40387 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.4 CN(C)CCCCO D41621 [1,1,0,0,0,0|1,0,0]=3 217 B7R0.4 CNCCCC(=O)O M63276 [1,1,0,0,0,0|1,0,1]=4 218 B7R0.4 COCCCC(=O)O M67387 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.4 C[C@H](O)CNCCO H40448 [1,1,0,0,0,0|1,0,0]=3 220 B7R0.4 O=C(O)CCCCBr B39187 [1,1,0,0,0,0|1,0,1]=4 221 B7R0.4 O=C(O)CCCCCl C39191 [1,1,0,0,0,0|1,0,1]=4 222 B7R0.4 O=C(O)CCCCO H37199 [1,1,0,0,0,0|1,0,1]=4 223 B7R0.4 O=C([O-])CCCCO S41306 [1,1,0,0,0,0|1,0,1]=4 224 B9R0.53 CC(C)C[C@H](N)CC(=O)O A43926 [0,2,0,0,0,0|1,0,1]=4 225 B9R0.53 CC(C)C[C@H](N)CC(=O)O A43928 [0,2,0,0,0,0|1,0,1]=4 226 B9R0.58 CCC[C@](C)(O)CC(=O)O H69517 [0,2,0,0,0,0|0,1,1]=4 227 B9R0.17 CCOC(CCO)OCC D43950 [0,2,0,0,0,0|1,1,0]=4 228 B7R1.1 BrCC1CCCC1 B23399 [1,0,0,1,0,0|2,0,0]=4 229 B7R1.1 BrC[C@H]1CCCO1 B17294 [1,0,0,1,0,0|1,1,0]=4 230 B7R1.1 BrC[C@H]1CCOC1 T0399 [1,0,0,1,0,0|2,0,0]=4 231 B7R1.1 CC[C@@H]1CCNC1 E22541 [1,0,0,1,0,0|2,0,0]=4 232 B7R1.1 CC[C@H]1CCNC1 E22542 [1,0,0,1,0,0|2,0,0]=4 233 B7R1.1 CN[C@@H]1CCOC1 M15031 [1,0,0,1,0,0|2,0,0]=4 234 B7R1.1 CN[C@H]1CCOC1 M1156 [1,0,0,1,0,0|2,0,0]=4 235 B7R1.1 FC[C@@H]1CCCN1 F1127 [1,0,0,1,0,0|2,0,0]=4 236 B7R1.1 FC[C@H]1CCCN1 F12954 [1,0,0,1,0,0|2,0,0]=4 237 B7R1.1 IC[C@H]1CCOC1 I12451 [1,0,0,1,0,0|2,0,0]=4 238 B7R1.1 NCC1CCCC1 C5395 [1,0,0,1,0,0|2,0,0]=4 239 B7R1.1 NC[C@@H]1CCCN1 A7822 [1,0,0,1,0,0|2,0,0]=4 240 B7R1.1 NC[C@@H]1CCCO1 T25038 [1,0,0,1,0,0|1,1,0]=4 241 B7R1.1 NC[C@@H]1CCOC1 T10325 [1,0,0,1,0,0|2,0,0]=4 242 B7R1.1 NC[C@@H]1CCOC1 T1675 [1,0,0,1,0,0|2,0,0]=4 243 B7R1.1 NC[C@H]1CCCN1 A60830 [1,0,0,1,0,0|2,0,0]=4 244 B7R1.1 NC[C@H]1CCOC1 T10324 [1,0,0,1,0,0|2,0,0]=4 245 B7R1.1 NC[C@H]1CCOC1 T1153 [1,0,0,1,0,0|2,0,0]=4 246 B7R1.1 NC[C@H]1CCOC1 T1674 [1,0,0,1,0,0|2,0,0]=4 247 B7R1.1 NC[C@H]1CCOC1 T7262 [1,0,0,1,0,0|2,0,0]=4 248 B7R1.1 OCC1CCCC1 C23297 [1,0,0,1,0,0|1,0,0]=3 249 B7R1.1 OCC1OCCO1 D40256 [1,0,0,1,0,0|1,1,0]=4 250 B7R1.1 OC[C@@H]1CCCN1 P1125 [1,0,0,1,0,0|1,0,0]=3 251 B7R1.1 OC[C@@H]1CCCN1 P1542 [1,0,0,1,0,0|1,0,0]=3 252 B7R1.1 OC[C@@H]1CCCO1 T40383 [1,0,0,1,0,0|0,1,0]=3 253 B7R1.1 OC[C@@H]1CCNC1 H11286 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.1 OC[C@@H]1CCNC1 P1348 [1,0,0,1,0,0|2,0,0]=4 255 B7R1.1 OC[C@@H]1CCOC1 T0397 [1,0,0,1,0,0|2,0,0]=4 256 B7R1.1 OC[C@H]1CCCN1 P14128 [1,0,0,1,0,0|1,0,0]=3 257 B7R1.1 OC[C@H]1CCCN1 P67898 [1,0,0,1,0,0|1,0,0]=3 258 B7R1.1 OC[C@H]1CCCO1 T67581 [1,0,0,1,0,0|0,1,0]=3 259 B7R1.1 OC[C@H]1CCCO1 T68627 [1,0,0,1,0,0|0,1,0]=3 260 B7R1.1 OC[C@H]1CCNC1 H1594 [1,0,0,1,0,0|2,0,0]=4 261 B7R1.1 OC[C@H]1CCNC1 H7915 [1,0,0,1,0,0|2,0,0]=4 262 B7R1.1 OC[C@H]1CCNC1 P1155 [1,0,0,1,0,0|2,0,0]=4 263 B7R1.1 OC[C@H]1CCNC1 P41328 [1,0,0,1,0,0|2,0,0]=4 264 B7R1.1 OC[C@H]1CCNC1 P6954 [1,0,0,1,0,0|2,0,0]=4 265 B7R1.1 OC[C@H]1CCOC1 T0396 [1,0,0,1,0,0|2,0,0]=4 266 B7R1.1 OC[C@H]1CCOC1 T0398 [1,0,0,1,0,0|2,0,0]=4 267 B7R1.2 CN1CC[C@@H](N)C1 M0134 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.2 CN1CC[C@@H](O)C1 H0285 [1,0,0,1,0,0|1,1,0]=4 269 B7R1.2 CN1CC[C@H](N)C1 M0133 [1,0,0,1,0,0|2,0,0]=4 270 B7R1.2 CN1CC[C@H](N)C1 M0135 [1,0,0,1,0,0|2,0,0]=4 271 B7R1.2 CN1CC[C@H](O)C1 H0283 [1,0,0,1,0,0|1,1,0]=4 272 B7R1.2 CN1CC[C@H](O)C1 H0284 [1,0,0,1,0,0|1,1,0]=4 273 B7R1.2 C[C@@H]1CC[C@@H](C)N1 D60301 [1,0,0,1,0,0|2,0,0]=4 274 B7R1.2 C[C@@H]1C[C@H](O)CN1 M29502 [1,0,0,1,0,0|1,1,0]=4 275 B7R1.2 C[C@H]1C[C@H](O)CN1 M29501 [1,0,0,1,0,0|1,1,0]=4 276 B7R1.2 NC1CCC(O)C1 A1764 [1,0,0,1,0,0|1,0,0]=3 277 B7R1.2 N[C@@H]1CC[C@@H](O)C1 A27718 [1,0,0,1,0,0|1,0,0]=3 278 B7R1.2 N[C@@H]1CC[C@H](O)C1 A11831 [1,0,0,1,0,0|1,0,0]=3 279 B7R1.2 N[C@@H]1CC[C@H](O)C1 A18160 [1,0,0,1,0,0|1,0,0]=3 280 B7R1.2 N[C@H]1CC[C@@H](F)C1 F60334 [1,0,0,1,0,0|2,0,0]=4 281 B7R1.2 N[C@H]1CC[C@@H](N)C1 C41386 [1,0,0,1,0,0|2,0,0]=4 282 B7R1.2 N[C@H]1CC[C@@H](O)C1 A18401 [1,0,0,1,0,0|1,0,0]=3 283 B7R1.2 N[C@H]1CC[C@H](N)C1 C41388 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.2 N[C@H]1CC[C@H](O)C1 A11832 [1,0,0,1,0,0|1,0,0]=3 285 B7R1.2 N[C@H]1CC[C@H](O)C1 A20210 [1,0,0,1,0,0|1,0,0]=3 286 B7R1.2 O=C1CC[C@H](O)C1 H22750 [1,0,0,1,0,0|0,1,1]=4 287 B7R1.2 OC1CCC(O)C1 C24450 [1,0,0,1,0,0|0,1,0]=3 288 B7R1.2 O[C@@H]1CC[C@@H](O)C1 C20800 [1,0,0,1,0,0|0,1,0]=3 289 B7R1.2 O[C@H]1CC[C@@H](O)C1 C20799 [1,0,0,1,0,0|0,1,0]=3 290 B7R1.3 BrC1CCCCC1 B69054 [1,0,0,1,0,0|1,0,0]=3 291 B7R1.3 BrC1CCNCC1 B40375 [1,0,0,1,0,0|2,0,0]=4 292 B7R1.3 BrC1CCOCC1 B1507 [1,0,0,1,0,0|1,0,0]=3 293 B7R1.3 BrC1CCSCC1 B31817 [1,0,0,1,0,0|1,1,0]=4 294 B7R1.3 C=C1CCOCC1 M23324 [1,0,0,1,0,0|1,0,1]=4 295 B7R1.3 C[C@@H]1CCCNC1 M43474 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.3 C[C@@H]1COCCN1 M26868 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.3 C[C@@H]1COCCN1 M9009 [1,0,0,1,0,0|2,0,0]=4 298 B7R1.3 C[C@H]1CCCCN1 M43475 [1,0,0,1,0,0|2,0,0]=4 299 B7R1.3 C[C@H]1COCCN1 M23631 [1,0,0,1,0,0|2,0,0]=4 300 B7R1.3 C[C@H]1COCCN1 M41324 [1,0,0,1,0,0|2,0,0]=4 301 B7R1.3 C[C@H]1COCCN1 M8924 [1,0,0,1,0,0|2,0,0]=4 302 B7R1.3 ClC1CCNCC1 C40376 [1,0,0,1,0,0|2,0,0]=4 303 B7R1.3 ClC1CCOCC1 C4527 [1,0,0,1,0,0|1,0,0]=3 304 B7R1.3 FC1CCNCC1 F6080 [1,0,0,1,0,0|2,0,0]=4 305 B7R1.3 F[C@@H]1CCCNC1 F7495 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.3 F[C@H]1CCCNC1 F1651 [1,0,0,1,0,0|2,0,0]=4 307 B7R1.3 F[C@H]1CCCNC1 F7461 [1,0,0,1,0,0|2,0,0]=4 308 B7R1.3 IC1CCOCC1 I1189 [1,0,0,1,0,0|1,0,0]=3 309 B7R1.3 IC1CCSCC1 I31818 [1,0,0,1,0,0|1,1,0]=4 310 B7R1.3 NC1CCCCC1 C39283 [1,0,0,1,0,0|1,0,0]=3 311 B7R1.3 NC1CCNCC1 P67610 [1,0,0,1,0,0|2,0,0]=4 312 B7R1.3 NC1CCOCC1 A1504 [1,0,0,1,0,0|1,0,0]=3 313 B7R1.3 NC1CCOCC1 T1169 [1,0,0,1,0,0|1,0,0]=3 314 B7R1.3 NC1CCSCC1 T22381 [1,0,0,1,0,0|1,1,0]=4 315 B7R1.3 NC1CCSCC1 T5312 [1,0,0,1,0,0|1,1,0]=4 316 B7R1.3 NN1CCOCC1 A39946 [1,0,0,1,0,0|2,0,0]=4 317 B7R1.3 N[C@@H]1CCCNC1 A10836 [1,0,0,1,0,0|2,0,0]=4 318 B7R1.3 N[C@@H]1CCCNC1 P32424 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.3 N[C@@H]1CCCOC1 X18615 [1,0,0,1,0,0|1,0,0]=3 320 B7R1.3 N[C@H]1CCCNC1 P41385 [1,0,0,1,0,0|2,0,0]=4 321 B7R1.3 N[C@H]1CCCNC1 P67457 [1,0,0,1,0,0|2,0,0]=4 322 B7R1.3 N[C@H]1CCCOC1 T1132 [1,0,0,1,0,0|1,0,0]=3 323 B7R1.3 N[C@H]1CCCOC1 X17960 [1,0,0,1,0,0|1,0,0]=3 324 B7R1.3 O=C1CCCOC1 T7026 [1,0,0,1,0,0|0,1,1]=4 325 B7R1.3 O=C1CCOCC1 T4632 [1,0,0,1,0,0|0,1,1]=4 326 B7R1.3 OC1CCNCC1 P24137 [1,0,0,1,0,0|1,1,0]=4 327 B7R1.3 OC1CCNCC1 P41321 [1,0,0,1,0,0|1,1,0]=4 328 B7R1.3 OC1CCOCC1 H0389 [1,0,0,1,0,0|0,1,0]=3 329 B7R1.3 OC1CCSCC1 H31816 [1,0,0,1,0,0|0,2,0]=4 330 B7R1.3 OC1COCOC1 D38760 [1,0,0,1,0,0|1,1,0]=4 331 B7R1.3 O[C@@H]1CCCNC1 H12298 [1,0,0,1,0,0|1,1,0]=4 332 B7R1.3 O[C@@H]1CCCNC1 H1652 [1,0,0,1,0,0|1,1,0]=4 333 B7R1.3 O[C@@H]1CCCOC1 T15984 [1,0,0,1,0,0|0,1,0]=3 334 B7R1.3 O[C@H]1CCCNC1 H0276 [1,0,0,1,0,0|1,1,0]=4 335 B7R1.3 O[C@H]1CCCNC1 H10264 [1,0,0,1,0,0|1,1,0]=4 336 B7R1.3 O[C@H]1CCCNC1 H10265 [1,0,0,1,0,0|1,1,0]=4 337 B7R1.3 O[C@H]1CCCNC1 H4736 [1,0,0,1,0,0|1,1,0]=4 338 B7R1.3 O[C@H]1CCCOC1 H11398 [1,0,0,1,0,0|0,1,0]=3 339 B7R1.3 O[C@H]1CCCOC1 T25087 [1,0,0,1,0,0|0,1,0]=3 340 B7R1.3 SC1CCNCC1 P11895 [1,0,0,1,0,0|1,0,0]=3 341 B7R1.3 S[C@H]1CCCNC1 P15399 [1,0,0,1,0,0|1,0,0]=3 342 B7R1.3 [Mg+]C1CCCCC1 C31701 [1,0,0,1,0,0|1,0,0]=3 343 B7R1.3 [Mg+]C1CCOCC1 T8353 [1,0,0,1,0,0|1,0,0]=3 344 B7R1.3 [Mg+]C1CCOCC1 T8354 [1,0,0,1,0,0|1,0,0]=3 345 B7R1.3 [Mg+]C1CCSCC1 T31824 [1,0,0,1,0,0|1,1,0]=4 346 B7R1.4 C[C@@H]1CNC[C@@H]1O M22730 [1,0,0,1,0,0|1,1,0]=4 347 B7R1.4 C[C@@H]1COC[C@H]1N F30099 [1,0,0,1,0,0|2,0,0]=4 348 B7R1.4 C[C@@H]1OCCC1=O M41223 [1,0,0,1,0,0|0,1,1]=4 349 B7R1.4 C[C@H]1CCCC1=O M41458 [1,0,0,1,0,0|0,1,1]=4 350 B7R1.4 NC1CCCC1O A40401 [1,0,0,1,0,0|1,0,0]=3 351 B7R1.4 NC1COCC1O A32163 [1,0,0,1,0,0|2,0,0]=4 352 B7R1.4 N[C@@H]1CCC[C@@H]1O A67556 [1,0,0,1,0,0|1,0,0]=3 353 B7R1.4 N[C@@H]1CCC[C@H]1F F59997 [1,0,0,1,0,0|2,0,0]=4 354 B7R1.4 N[C@@H]1CCC[C@H]1N C41387 [1,0,0,1,0,0|2,0,0]=4 355 B7R1.4 N[C@@H]1CCC[C@H]1O A27146 [1,0,0,1,0,0|1,0,0]=3 356 B7R1.4 N[C@@H]1CCC[C@H]1O A40405 [1,0,0,1,0,0|1,0,0]=3 357 B7R1.4 N[C@@H]1CCC[C@H]1O A41326 [1,0,0,1,0,0|1,0,0]=3 358 B7R1.4 N[C@@H]1COC[C@H]1O A13516 [1,0,0,1,0,0|2,0,0]=4 359 B7R1.4 N[C@@H]1COC[C@H]1O A20318 [1,0,0,1,0,0|2,0,0]=4 360 B7R1.4 N[C@@H]1COC[C@H]1O A40351 [1,0,0,1,0,0|2,0,0]=4 361 B7R1.4 N[C@H]1CCC[C@@H]1O A24888 [1,0,0,1,0,0|1,0,0]=3 362 B7R1.4 N[C@H]1CCC[C@H]1O A41327 [1,0,0,1,0,0|1,0,0]=3 363 B7R1.4 N[C@H]1COC[C@@H]1O A13517 [1,0,0,1,0,0|2,0,0]=4 364 B7R1.4 O[C@@H]1CCC[C@H]1O C67710 [1,0,0,1,0,0|0,1,0]=3 365 B7R1.4 O[C@@H]1CNC[C@@H]1F F59931 [1,0,0,1,0,0|2,0,0]=4 366 B7R1.4 O[C@@H]1CNC[C@H]1F F11643 [1,0,0,1,0,0|2,0,0]=4 367 B7R1.4 O[C@@H]1CNC[C@H]1F F20203 [1,0,0,1,0,0|2,0,0]=4 368 B7R1.4 O[C@@H]1CNC[C@H]1O P11870 [1,0,0,1,0,0|1,1,0]=4 369 B7R1.4 O[C@H]1CNC[C@@H]1O D11637 [1,0,0,1,0,0|1,1,0]=4 370 B7R1.4 O[C@H]1CNC[C@@H]1O P11869 [1,0,0,1,0,0|1,1,0]=4 371 B7R1.4 O[C@H]1CNC[C@@H]1O P31835 [1,0,0,1,0,0|1,1,0]=4 372 B7R1.4 O[C@H]1CNC[C@H]1O D11638 [1,0,0,1,0,0|1,1,0]=4 373 B7R1.4 O[C@H]1COC[C@H]1O A10821 [1,0,0,1,0,0|1,1,0]=4 374 B7R1.5 CCC[C@@H]1ON1C M65450 [1,0,0,1,0,0|1,1,0]=4 375 B7R1.6 CCNC1COC1 E8452 [1,0,0,1,0,0|2,0,0]=4 376 B7R1.6 CNCC1COC1 M8438 [1,0,0,1,0,0|2,0,0]=4 377 B7R1.6 COC[C@@H]1CCN1 M11645 [1,0,0,1,0,0|2,0,0]=4 378 B7R1.6 COC[C@@H]1CCN1 M20218 [1,0,0,1,0,0|2,0,0]=4 379 B7R1.6 COC[C@H]1CCN1 M11646 [1,0,0,1,0,0|2,0,0]=4 380 B7R1.6 COC[C@H]1CCN1 M14791 [1,0,0,1,0,0|2,0,0]=4 381 B7R1.6 NCCC1CCC1 C15341 [1,0,0,1,0,0|2,0,0]=4 382 B7R1.6 OCCC1COC1 X6653 [1,0,0,1,0,0|2,0,0]=4 383 B7R1.6 OCCN1CCC1 A25441 [1,0,0,1,0,0|2,0,0]=4 384 B7R1.6 OCC[C@H]1CCO1 X59677 [1,0,0,1,0,0|0,1,0]=3 385 B7R1.8 CO[C@@H]1CC[C@H]1N M59743 [1,0,0,1,0,0|2,0,0]=4 386 B7R1.8 NCC1CCC1F F59751 [1,0,0,1,0,0|2,0,0]=4 387 B7R1.8 O=C1CC[C@@H]1CO H13228 [1,0,0,1,0,0|0,1,1]=4 388 B7R1.8 OCC1CCC1F F60214 [1,0,0,1,0,0|1,0,0]=3 389 B7R1.10 CCN1CC(O)C1 A0524 [1,0,0,1,0,0|2,0,0]=4 390 B7R1.10 CNC1CC(O)C1 M10596 [1,0,0,1,0,0|2,0,0]=4 391 B7R1.10 CN[C@H]1C[C@@H](O)C1 M27665 [1,0,0,1,0,0|2,0,0]=4 392 B7R1.10 CN[C@H]1C[C@H](O)C1 M14921 [1,0,0,1,0,0|2,0,0]=4 393 B7R1.10 CN[C@H]1C[C@H](O)C1 M15745 [1,0,0,1,0,0|2,0,0]=4 394 B7R1.10 NC1CC(CO)C1 A0314 [1,0,0,1,0,0|2,0,0]=4 395 B7R1.10 NC1CC(CO)C1 A12367 [1,0,0,1,0,0|2,0,0]=4 396 B7R1.10 NCC1CC(O)C1 A12368 [1,0,0,1,0,0|2,0,0]=4 397 B7R1.10 NCC1CC(O)C1 A7528 [1,0,0,1,0,0|2,0,0]=4 398 B7R1.10 NC[C@H]1C[C@@H](O)C1 A0603 [1,0,0,1,0,0|2,0,0]=4 399 B7R1.10 NC[C@H]1C[C@@H](O)C1 A7737 [1,0,0,1,0,0|2,0,0]=4 400 B7R1.10 NC[C@H]1C[C@H](O)C1 A0604 [1,0,0,1,0,0|2,0,0]=4 401 B7R1.10 NC[C@H]1C[C@H](O)C1 A10510 [1,0,0,1,0,0|2,0,0]=4 402 B7R1.10 N[C@H]1C[C@@H](CO)C1 A12639 [1,0,0,1,0,0|2,0,0]=4 403 B7R1.10 N[C@H]1C[C@@H](CO)C1 SB7650 [1,0,0,1,0,0|2,0,0]=4 404 B7R1.10 N[C@H]1C[C@H](CO)C1 A12640 [1,0,0,1,0,0|2,0,0]=4 405 B7R1.10 N[C@H]1C[C@H](CO)C1 SB7651 [1,0,0,1,0,0|2,0,0]=4 406 B7R1.10 OCC1CC(Cl)C1 C11852 [1,0,0,1,0,0|2,0,0]=4 407 B7R1.10 OCC1CC(F)C1 F31669 [1,0,0,1,0,0|2,0,0]=4 408 B7R1.10 OCC1CC(O)C1 H40382 [1,0,0,1,0,0|2,0,0]=4 409 B7R1.21 CC1(CCO)CC1 M22121 [1,0,0,1,0,0|1,0,0]=3 410 B7R1.22 CCC(=O)C1CC1 C24823 [1,0,0,1,0,0|0,1,1]=4 411 B7R1.22 CC[C@H](O)C1CC1 C29750 [1,0,0,1,0,0|0,1,0]=3 412 B7R1.25 CC1(CN)CCC1 M1145 [1,0,0,1,0,0|2,0,0]=4 413 B7R1.25 CC1(CN)CCC1 M14421 [1,0,0,1,0,0|2,0,0]=4 414 B7R1.25 CC1(CO)CNC1 M29667 [1,0,0,1,0,0|2,0,0]=4 415 B7R1.25 CC1(CO)COC1 M6652 [1,0,0,1,0,0|2,0,0]=4 416 B7R1.25 CC1(CO)CSC1 M1298 [1,0,0,1,0,0|2,0,0]=4 417 B7R1.25 CCC1(N)CNC1 A14400 [1,0,0,1,0,0|2,0,0]=4 418 B7R1.25 CCC1(N)COC1 E7159 [1,0,0,1,0,0|2,0,0]=4 419 B7R1.25 CCC1(O)CNC1 E11455 [1,0,0,1,0,0|1,1,0]=4 420 B7R1.25 CCC1(O)COC1 E40380 [1,0,0,1,0,0|1,1,0]=4 421 B7R1.25 NC1(CO)CCC1 A10610 [1,0,0,1,0,0|1,0,0]=3 422 B7R1.25 NC1(CO)CCC1 A13167 [1,0,0,1,0,0|1,0,0]=3 423 B7R1.25 NC1(CO)COC1 A6679 [1,0,0,1,0,0|2,0,0]=4 424 B7R1.25 NCC1(F)CCC1 F19982 [1,0,0,1,0,0|2,0,0]=4 425 B7R1.25 NCC1(O)CCC1 A21927 [1,0,0,1,0,0|1,1,0]=4 426 B7R1.25 OCC1(F)CNC1 F11720 [1,0,0,1,0,0|2,0,0]=4 427 B7R1.25 OCC1(F)COC1 F6264 [1,0,0,1,0,0|2,0,0]=4 428 B7R1.25 OCC1(O)CNC1 B30129 [1,0,0,1,0,0|1,1,0]=4 429 B7R1.25 OCC1(O)COC1 H31091 [1,0,0,1,0,0|1,1,0]=4 430 B7R1.24 C1CCCNCC1 H64495 [1,0,0,1,0,0|1,0,0]=3 431 B7R1.24 C1CNCCNC1 H67920 [1,0,0,1,0,0|2,0,0]=4 432 B7R1.24 C1CNCCOC1 X1345 [1,0,0,1,0,0|1,0,0]=3 433 B7R1.24 C1CNCCSC1 H6236 [1,0,0,1,0,0|1,1,0]=4 434 B9R1.2 CC1CCCC(CO)N1 M13497 [0,1,0,1,0,0|1,0,0]=3 435 B9R1.2 CN1CCC[C@@H](CO)C1 M22241 [0,1,0,1,0,0|2,0,0]=4 436 B9R1.2 CN1CCC[C@H](CO)C1 M43913 [0,1,0,1,0,0|2,0,0]=4 437 B9R1.2 CN1CCO[C@@H](CN)C1 M38222 [0,1,0,1,0,0|2,0,0]=4 438 B9R1.2 CN1CCO[C@@H](CO)C1 M62084 [0,1,0,1,0,0|2,0,0]=4 439 B9R1.2 CN1CCO[C@@H](CO)C1 M62085 [0,1,0,1,0,0|2,0,0]=4 440 B9R1.2 CN1CCO[C@H](CO)C1 M62083 [0,1,0,1,0,0|2,0,0]=4 441 B9R1.2 CO[C@@H]1CCC[C@H](O)C1 M59938 [0,1,0,1,0,0|0,1,0]=3 442 B9R1.2 CO[C@@H]1CCN[C@H](C)C1 M60297 [0,1,0,1,0,0|1,1,0]=4 443 B9R1.7 CCC[C@H]1COC(=O)C1 P43806 [0,1,0,1,0,0|1,0,1]=4 444 B9R1.7 CN1CC[C@H](CCN)C1 M10321 [0,1,0,1,0,0|2,0,0]=4 445 B9R1.7 CN1CC[C@H](CCO)C1 M7517 [0,1,0,1,0,0|1,0,0]=3 446 B9R1.8 BrCCC1CCCCC1 B0374 [0,1,0,1,0,0|2,0,0]=4 447 B9R1.8 BrCCC1OCCCO1 B41524 [0,1,0,1,0,0|1,1,0]=4 448 B9R1.8 CCCC1CCNCC1 P49579 [0,1,0,1,0,0|2,0,0]=4 449 B9R1.8 CCC[C@H]1CCCCN1 P49580 [0,1,0,1,0,0|2,0,0]=4 450 B9R1.8 CCNC1CCOCC1 E43915 [0,1,0,1,0,0|2,0,0]=4 451 B9R1.8 CNCC1CCOCC1 M1162 [0,1,0,1,0,0|2,0,0]=4 452 B9R1.8 CNC[C@H]1CCCOC1 M13661 [0,1,0,1,0,0|2,0,0]=4 453 B9R1.8 COC[C@@H]1COCCN1 M43499 [0,1,0,1,0,0|2,0,0]=4 454 B9R1.8 COC[C@H]1COCCN1 M43494 [0,1,0,1,0,0|2,0,0]=4 455 B9R1.8 ICCC1CCCCC1 I0264 [0,1,0,1,0,0|2,0,0]=4 456 B9R1.8 NCCC1CCCCC1 C49581 [0,1,0,1,0,0|2,0,0]=4 457 B9R1.8 NCCC1CCOCC1 A1671 [0,1,0,1,0,0|2,0,0]=4 458 B9R1.8 NCCC1CCOCC1 T46515 [0,1,0,1,0,0|2,0,0]=4 459 B9R1.8 OCCC1CCNCC1 P24598 [0,1,0,1,0,0|1,0,0]=3 460 B9R1.8 OCCC1CCOCC1 H10319 [0,1,0,1,0,0|1,0,0]=3 461 B9R1.8 OCCC1SCCCS1 D41570 [0,1,0,1,0,0|0,0,0]=2 462 B9R1.8 OCCN1CCNCC1 H13372 [0,1,0,1,0,0|2,0,0]=4 463 B9R1.8 OCC[C@@H]1CCCCN1 P16189 [0,1,0,1,0,0|1,0,0]=3 464 B9R1.8 OCC[C@@H]1CNCCN1 P43566 [0,1,0,1,0,0|1,0,0]=3 465 B9R1.8 OCC[C@H]1CCCCN1 P39300 [0,1,0,1,0,0|1,0,0]=3 466 B9R1.8 OCC[C@H]1CCCCN1 P43911 [0,1,0,1,0,0|1,0,0]=3 467 B9R1.8 OCC[C@H]1CCCCN1 P46511 [0,1,0,1,0,0|1,0,0]=3 468 B9R1.8 OCC[C@H]1CCCNC1 P69769 [0,1,0,1,0,0|1,0,0]=3 469 B9R1.8 OCC[C@H]1CNCCN1 P43565 [0,1,0,1,0,0|1,0,0]=3 470 B9R1.8 OCC[C@H]1CNCCN1 P43567 [0,1,0,1,0,0|1,0,0]=3 471 B9R1.8 [Mg+]CCC1CCCCC1 C31709 [0,1,0,1,0,0|2,0,0]=4 472 B9R1.8 [Mg+]CCC1OCCCO1 D31711 [0,1,0,1,0,0|1,1,0]=4 473 B9R1.12 COCC[C@H]1CCCN1 M9079 [0,1,0,1,0,0|1,0,0]=3 474 B9R1.12 OCCCN1CCCC1 P43909 [0,1,0,1,0,0|2,0,0]=4 475 B9R1.15 CN1CCCC[C@@H]1CO M43912 [0,1,0,1,0,0|2,0,0]=4 476 B9R1.15 CN1CCCC[C@@H]1CO M43916 [0,1,0,1,0,0|2,0,0]=4 477 B9R1.15 CN1CCCC[C@H]1CO M43917 [0,1,0,1,0,0|2,0,0]=4 478 B9R1.15 CN1CCOC[C@@H]1CO M41586 [0,1,0,1,0,0|2,0,0]=4 479 B9R1.15 CN1CCOC[C@@H]1CO M62086 [0,1,0,1,0,0|2,0,0]=4 480 B9R1.15 CN1CCOC[C@H]1CO M63660 [0,1,0,1,0,0|2,0,0]=4 481 B9R1.15 CO[C@@H]1COCC[C@@H]1N M59942 [0,1,0,1,0,0|2,0,0]=4 482 B9R1.15 CO[C@@H]1COCC[C@H]1N A10508 [0,1,0,1,0,0|2,0,0]=4 483 B9R1.15 CO[C@H]1COCC[C@@H]1N A10509 [0,1,0,1,0,0|2,0,0]=4 484 B9R1.15 CO[C@H]1COCC[C@H]1N A1571 [0,1,0,1,0,0|2,0,0]=4 485 B9R1.15 C[C@H]1OCCN[C@@H]1CO M43503 [0,1,0,1,0,0|2,0,0]=4 486 B9R1.15 NC[C@@H]1CCNC[C@@H]1O A14826 [0,1,0,1,0,0|1,1,0]=4 487 B9R1.15 NC[C@@H]1CCNC[C@H]1O A15422 [0,1,0,1,0,0|1,1,0]=4 488 B9R1.15 OC[C@@H]1CCNC[C@@H]1O H15443 [0,1,0,1,0,0|0,1,0]=3 489 B9R1.15 OC[C@@H]1CCNC[C@H]1O H15444 [0,1,0,1,0,0|0,1,0]=3 490 B9R1.15 OC[C@H]1CCNC[C@H]1F F1908 [0,1,0,1,0,0|1,0,0]=3 491 B9R1.22 N[C@H]1C[C@H](O)[C@H](CO)C1 A66885 [0,1,0,1,0,0|0,1,0]=3 492 B9R1.22 OC[C@@H]1OC(O)C[C@H]1O H40397 [0,1,0,1,0,0|1,1,0]=4 493 B9R1.33 CN1CCC[C@@H]1CCN A68588 [0,1,0,1,0,0|2,0,0]=4 494 B9R1.33 CN1CCC[C@@H]1CCN M30075 [0,1,0,1,0,0|2,0,0]=4 495 B9R1.33 CN1CCC[C@@H]1CCO M24819 [0,1,0,1,0,0|1,0,0]=3 496 B9R1.33 CN1CCC[C@H]1CCN M13734 [0,1,0,1,0,0|2,0,0]=4 497 B9R1.49 CN1CCC[C@H](N)CC1 M0131 [0,1,0,1,0,0|2,0,0]=4 498 B9R1.49 CN1CCC[C@H](O)CC1 H12303 [0,1,0,1,0,0|1,1,0]=4 499 B9R1.49 O=C1CCC[C@H](O)CN1 H41499 [0,1,0,1,0,0|0,1,1]=4 500 B9R1.50 Br[C@@H]1CCC=CCCC1 B47049 [0,1,0,1,0,0|2,0,0]=4 501 B9R1.50 O[C@@H]1CCC=CCCC1 C9796 [0,1,0,1,0,0|1,1,0]=4 502 B9R1.69 CC1CC(N)CCN1C D13560 [0,1,0,1,0,0|2,0,0]=4 503 B9R1.134 CC1(CCN)OCCO1 M5779 [0,1,0,1,0,0|2,0,0]=4 504 B9R1.134 OCCC1(O)CCCC1 H6282 [0,1,0,1,0,0|0,1,0]=3 505 B9R1.3 CC1CCCC(O)C1C D47156 [0,1,0,1,0,0|1,0,0]=3 506 B9R1.11 CCC(C)C1CCNC1 M69776 [0,1,0,1,0,0|2,0,0]=4 507 B9R1.13 O=C(O)CC1CCCC1 C16642 [0,1,0,1,0,0|1,0,1]=4 508 B9R1.13 O=C(O)C[C@@H]1CCCN1 H14057 [0,1,0,1,0,0|1,0,1]=4 509 B9R1.13 O=C(O)C[C@@H]1CCCN1 P41505 [0,1,0,1,0,0|1,0,1]=4 510 B9R1.13 O=C(O)C[C@H]1CCCN1 H14056 [0,1,0,1,0,0|1,0,1]=4 511 B9R1.13 O=C(O)C[C@H]1CCCN1 P43445 [0,1,0,1,0,0|1,0,1]=4 512 B9R1.13 O=C(O)C[C@H]1CCCN1 P69047 [0,1,0,1,0,0|1,0,1]=4 513 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)O1 D19918 [0,1,0,1,0,0|0,1,1]=4 514 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O A23278 [0,1,0,1,0,0|1,0,1]=4 515 B9R1.66 CC1(C)CC(=O)CCO1 D17314 [0,1,0,1,0,0|0,1,1]=4 516 B9R1.66 CC1(C)CCC[C@H](N)C1 D59653 [0,1,0,1,0,0|2,0,0]=4 517 B9R1.66 CC1(C)C[C@@H](N)CCO1 D22688 [0,1,0,1,0,0|1,0,0]=3 518 B9R1.66 CC1(C)C[C@@H](O)CCN1 D43908 [0,1,0,1,0,0|1,1,0]=4 519 B9R1.66 CC1(C)C[C@@H](O)CCN1 D62322 [0,1,0,1,0,0|1,1,0]=4 520 B9R1.66 C[C@H]1CC(F)(F)CCN1 D7668 [0,1,0,1,0,0|2,0,0]=4 521 B9R1.136 OCCC1CC(F)(F)C1 D13321 [0,1,0,1,0,0|2,0,0]=4 522 B9R1.89 CO[C@H]1CCCNCC1 M16379 [0,1,0,1,0,0|1,1,0]=4 523 B9R1.89 CO[C@H]1CCCNCC1 M1861 [0,1,0,1,0,0|1,1,0]=4 524 B9R1.89 N#CC1CCCCCC1 C62451 [0,1,0,1,0,0|2,0,0]=4 525 B9R1.89 N#C[C@H]1CCCNCC1 A29590 [0,1,0,1,0,0|2,0,0]=4 526 B9R1.89 NCC1CCCCCC1 C49582 [0,1,0,1,0,0|2,0,0]=4 527 B9R1.175 COC1(CCO)COC1 M60309 [0,1,0,1,0,0|1,1,0]=4 528 B9R1.148 C[C@]1(O)CCCNCC1 H10268 [0,1,0,1,0,0|1,1,0]=4 529 B9R1.148 FC1(F)CCCNCC1 D1639 [0,1,0,1,0,0|2,0,0]=4 530 B9R2.39 FC1CC2CC1CN2 F60141 [0,0,0,2,0,0|2,0,0]=4 531 B9R2.39 N[C@H]1C[C@@H]2CC[C@H]1C2 B61600 [0,0,0,2,0,0|2,0,0]=4 532 B9R2.39 OC1CC2C=CC1C2 B43711 [0,0,0,2,0,0|1,0,1]=4 533 B9R2.39 OC1CC2CC1CN2 A13307 [0,0,0,2,0,0|1,0,0]=3 534 B9R2.39 OC1CC2CC1CN2 A29726 [0,0,0,2,0,0|1,0,0]=3 535 B9R2.39 OC1CC2CNC1C2 A31041 [0,0,0,2,0,0|2,0,0]=4 536 B9R2.39 O[C@@H]1C[C@@H]2CC[C@H]1N2 A27101 [0,0,0,2,0,0|1,0,0]=3 537 B9R2.39 O[C@@H]1C[C@H]2CC[C@@H]1C2 B62162 [0,0,0,2,0,0|1,0,0]=3 538 B9R2.39 O[C@@H]1C[C@H]2CC[C@H]1N2 A13086 [0,0,0,2,0,0|1,0,0]=3 539 B9R2.39 O[C@H]1C[C@@H]2CC[C@H]1N2 A27100 [0,0,0,2,0,0|1,0,0]=3 540 B9R2.39 O[C@H]1C[C@H]2CC[C@H]1N2 A13085 [0,0,0,2,0,0|1,0,0]=3 541 B9R2.68 C1CC2CCC(C1)N2 A1635 [0,0,0,2,0,0|2,0,0]=4 542 B9R2.68 C1CC2CCC(C1)N2 A29908 [0,0,0,2,0,0|2,0,0]=4 543 B9R2.109 O=C1CCCC2OC12 X43306 [0,0,0,2,0,0|0,1,1]=4 544 B9R2.138 NC1CC2(CCC2)C1 S13493 [0,0,0,2,0,0|2,0,0]=4 545 B9R2.138 NC1CC2(CCC2)C1 S19527 [0,0,0,2,0,0|2,0,0]=4 546 B9R2.138 OC1CC2(CCC2)C1 S29676 [0,0,0,2,0,0|1,0,0]=3 547 B9R2.138 OC1CC2(CNC2)C1 A14371 [0,0,0,2,0,0|2,0,0]=4 548 B9R2.138 OC1CC2(CNC2)C1 A20767 [0,0,0,2,0,0|2,0,0]=4 549 B9R2.138 OC1CC2(CNC2)C1 A7211 [0,0,0,2,0,0|2,0,0]=4 550 B9R2.138 OC1CC2(COC2)C1 X7157 [0,0,0,2,0,0|2,0,0]=4 551 B9R2.2 C1C[C@H](C2CC2)CN1 C43833 [0,0,0,2,0,0|2,0,0]=4 552 B9R2.3 C1CC2CNCC2C1 X37040 [0,0,0,2,0,0|2,0,0]=4 553 B9R2.3 C1CC2CNCC2O1 H15277 [0,0,0,2,0,0|2,0,0]=4 554 B9R2.3 C1C[C@@H]2CNC[C@@H]2C1 X14333 [0,0,0,2,0,0|2,0,0]=4 555 B9R2.3 C1NCC2COCC12 H10732 [0,0,0,2,0,0|2,0,0]=4 556 B9R2.65 NC[C@H]1[C@@H]2COC[C@H]12 X13543 [0,0,0,2,0,0|2,0,0]=4 557 B9R2.65 OC[C@@H]1[C@H]2CNC[C@H]21 A10413 [0,0,0,2,0,0|2,0,0]=4 558 B9R2.65 OC[C@H]1[C@@H]2COC[C@H]12 X10839 [0,0,0,2,0,0|2,0,0]=4 559 B9R2.65 OC[C@H]1[C@H]2CNC[C@@H]12 E13455 [0,0,0,2,0,0|2,0,0]=4 560 B9R2.65 OC[C@H]1[C@H]2CNC[C@@H]12 E31654 [0,0,0,2,0,0|2,0,0]=4 561 B9R2.173 C1CC2(C1)CCNC2 A20236 [0,0,0,2,0,0|2,0,0]=4 562 B9R2.173 C1CC2(C1)CCNC2 A7181 [0,0,0,2,0,0|2,0,0]=4 563 B9R2.173 C1CC2(CCO2)CN1 X12068 [0,0,0,2,0,0|2,0,0]=4 564 B9R2.173 C1CC2(CCOC2)N1 X20242 [0,0,0,2,0,0|2,0,0]=4 565 B9R2.173 C1CC2(CNC2)CO1 O7406 [0,0,0,2,0,0|2,0,0]=4 566 B9R2.173 C1CC2(CNC2)CO1 X15576 [0,0,0,2,0,0|2,0,0]=4 567 B9R2.173 C1CCC2(C1)CCN2 A14687 [0,0,0,2,0,0|2,0,0]=4 568 B9R2.173 C1CNC2(C1)CCC2 A15582 [0,0,0,2,0,0|2,0,0]=4 569 B9R2.173 C1CNC2(C1)CCC2 A7184 [0,0,0,2,0,0|2,0,0]=4 570 B9R2.173 C1C[C@@]2(CCO2)CN1 O5948 [0,0,0,2,0,0|2,0,0]=4 571 B9R2.173 C1C[C@@]2(CCO2)CN1 X8445 [0,0,0,2,0,0|2,0,0]=4 572 B9R2.173 C1C[C@@]2(CCOC2)N1 O8007 [0,0,0,2,0,0|2,0,0]=4 573 B9R2.56 OCC12CNCC1C2 A11517 [0,0,0,2,0,0|2,0,0]=4 574 B9R2.56 OCC12CNCC1C2 A14525 [0,0,0,2,0,0|2,0,0]=4 575 B9R2.70 OC[C@H]1NC[C@@H]2C[C@H]12 A30151 [0,0,0,2,0,0|2,0,0]=4 576 B9R2.70 OC[C@H]1NC[C@H]2C[C@H]21 A1762 [0,0,0,2,0,0|2,0,0]=4 577 B9R2.70 OC[C@H]1NC[C@H]2C[C@H]21 A27172 [0,0,0,2,0,0|2,0,0]=4 578 B9R2.123 NC1C2CCCCC12 B60253 [0,0,0,2,0,0|2,0,0]=4 579 B9R2.6 CC12CCNCC1C2 M15531 [0,0,0,2,0,0|2,0,0]=4 580 B9R2.6 CC12CCNCC1C2 M29994 [0,0,0,2,0,0|2,0,0]=4 581 B9R2.6 NC12CCCCC1C2 B60483 [0,0,0,2,0,0|2,0,0]=4 582 B9R2.87 NC(C1CC1)C2CC2 D37434 [0,0,0,2,0,0|2,0,0]=4