0 B5R0.3 C=C[C@@H](C)CC D91359 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 CC[C@H](C)CCl D89366 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.3 CC[C@H](C)OC D88882 [0,0,0,0,0,0|4,0,0]=4 3 B5R0.3 CC[C@H](Cl)CCl D89631 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.3 CC[C@H](S)CS D89045 [0,0,0,0,0,0|1,2,0]=3 5 B5R0.3 CC\C(N)=N\O V10166 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.3 C[C@@H](CO)CBr D76160 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.3 ClC[C@H](Br)CBr D89298 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 N#C[C@@H](Br)CBr F17522 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.3 N=C(CO)NO D75090 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.3 OC(CF)CF 96887 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.3 O[C@@H](CF)CCl 94770 [0,0,0,0,0,0|2,0,0]=2 12 B4R0.1 BrCC(Br)Br D92392 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 C#C[C@H](C)Cl T70555 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 C#C[C@H](C)N AB10370 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 C=C(C)CC D91286 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C=C[C@H](C)Cl F11733 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 CC(=O)CO S12357 [1,0,0,0,0,0|0,0,2]=3 18 B4R0.1 CC(=O)C[Hg+] C16200 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 CC(C)CI H11266 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(C)CN D91216 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(C)NO AT14836 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 CC[C@H](C)N D86790 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 CSC(C)C D91165 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 C[C@H](O)CBr D73281 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 C[C@H](O)CN D91104 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 O=C(O)CI H11974 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 O=C([O-])CO D90726 [1,0,0,0,0,0|0,0,3]=4 28 B4R0.2 C#CCCC D91892 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 CCCCC D91890 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.2 CCCCN T70340 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.2 CCCNN AC6659 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.2 CCCOC D91344 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.2 CCCON AC8673 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.2 CCCSC D91585 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.2 CCNCC D89660 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.2 CCSCC W13859 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.2 CSCCN F53618 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.2 C\C=C\CO 41794 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 ClCCCCl D89645 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 ClCSCCl T70824 [1,0,0,0,0,0|3,0,0]=4 41 B4R0.2 FCCCF F10308 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.2 N#CCCN AT19970 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 NCCCN D88819 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.2 NCCCO D88258 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.2 OCC#CI AT14264 [1,0,0,0,0,0|1,0,2]=4 46 B6R0.1 C#CC[C@@H](O)CC D90880 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.1 C#C[C@@H](O)CCC D90806 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.1 C=CC[C@@H](C)CC D91307 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.1 C=CC[C@H](O)C=C F17450 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.1 CCC[C@@H](C)CC D91320 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.1 CCC[C@@H](O)CC F16582 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.1 CCC[C@H](N)CO A10465 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.1 CCC[C@H](N)CO A10469 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.1 CCO[C@@H](Cl)CCl D89636 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.1 CC[C@H](C)CCO D91364 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.1 CC[C@H](C)CCO T72450 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.1 COC[C@H](C)OC D90270 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.1 C[C@H](CO)CCN T71428 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.1 ClC[C@@H](Cl)CCBr D88839 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.1 N#CC[C@H](O)CCl F20534 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.3 CC(O)C(O)CO D88714 [0,1,0,0,0,0|0,0,0]=1 62 B6R0.3 CCC(C)C(C)O D91394 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.3 CC[C@H](C)C(C)C D89715 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 CC[C@H](N)C(=O)O 25311 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 CC[C@H](O)C(=O)[O-] D90908 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.3 NC[C@H](N)C(=O)O 36687 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.3 O=C([O-])C(O)CO D90733 [0,1,0,0,0,0|0,0,2]=3 70 B6R0.8 C#C[C@@](C)(O)CC D91328 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.8 CC(C)(CCl)CCl C11337 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.8 CCC(C)(O)CC F16452 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.9 CCC(CC)CC D90425 [0,1,0,0,0,0|3,0,0]=4 74 B6R0.9 CCC(CC)NC F11986 [0,1,0,0,0,0|3,0,0]=4 75 B6R0.9 CC[C@@H](CO)OC D91512 [0,1,0,0,0,0|1,0,0]=2 76 B6R0.9 OCC(CO)=NO D90059 [0,1,0,0,0,0|0,0,1]=2 77 B6R1.2 C[C@H]1COCO1 D91404 [0,0,0,1,0,0|3,0,0]=4 78 B6R1.2 OC1CCCC1 25002 [0,0,0,1,0,0|2,0,0]=3 79 B6R1.2 O[C@H]1CCNC1 O12064 [0,0,0,1,0,0|2,0,0]=3 80 B6R1.2 [Mg+]C1CCCC1 FD10627 [0,0,0,1,0,0|3,0,0]=4 81 B6R1.6 NCC1CNC1 F53083 [0,0,0,1,0,0|3,0,0]=4 82 B6R1.8 CC1CC1CO 73978 [0,0,0,1,0,0|2,0,0]=3 83 B3R0.1 NCCCl D87646 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 NCCF D87785 [2,0,0,0,0,0|2,0,0]=4 85 B3R0.1 NCCN D88914 [2,0,0,0,0,0|2,0,0]=4 86 B3R0.1 NCCS D88360 [2,0,0,0,0,0|1,1,0]=4 87 B3R0.2 CC(C)N D91217 [2,0,0,0,0,0|1,0,0]=3 88 B3R0.2 CC(C)[Mg+] F20330 [2,0,0,0,0,0|1,0,0]=3 89 B3R0.2 CC(C)[O-] T72084 [2,0,0,0,0,0|0,0,1]=3 90 B3R0.2 CC(C)[O-] T72816 [2,0,0,0,0,0|0,0,1]=3 91 B3R0.2 CC(O)=S A11392 [2,0,0,0,0,0|0,1,1]=4 92 B3R0.2 C[Pt+](C)C F10278 [2,0,0,0,0,0|2,0,0]=4 93 B3R0.2 C[S+](C)C D92490 [2,0,0,0,0,0|2,0,0]=4 94 B3R0.2 C[SnH2+](C)C H11332 [2,0,0,0,0,0|2,0,0]=4 95 B5R0.1 C#CCC(C)C D91298 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.1 C#CC[C@H](C)O F16209 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.1 CC(C)CCCl D89213 [1,1,0,0,0,0|2,0,0]=4 98 B5R0.1 CC(C)CCI D91070 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.1 CC(C)CCN D91075 [1,1,0,0,0,0|2,0,0]=4 100 B5R0.1 CC(C)CCS D91090 [1,1,0,0,0,0|1,1,0]=4 101 B5R0.1 CCOC(C)C D90509 [1,1,0,0,0,0|2,0,0]=4 102 B5R0.1 CCSC(C)C D90463 [1,1,0,0,0,0|2,0,0]=4 103 B5R0.1 CN(C)CCO A11060 [1,1,0,0,0,0|2,0,0]=4 104 B5R0.1 COC[C@H](C)N 88101 [1,1,0,0,0,0|1,0,0]=3 105 B5R0.1 COC[C@H](C)O E72455 [1,1,0,0,0,0|0,0,0]=2 106 B5R0.1 C[C@H](O)CCN C80087 [1,1,0,0,0,0|1,0,0]=3 107 B5R0.1 NOCC(=O)O AT14480 [1,1,0,0,0,0|0,0,2]=4 108 B5R0.4 CCC(C)(C)C D89700 [1,1,0,0,0,0|2,0,0]=4 109 B5R0.4 CCC(C)(C)Cl D89214 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.4 CCC(C)(C)[NH3+] D88364 [1,1,0,0,0,0|2,0,0]=4 111 B5R0.4 CCC(C)(Cl)Cl D89782 [1,1,0,0,0,0|2,0,0]=4 112 B5R0.5 CC(=O)[C@H](C)O D93492 [1,1,0,0,0,0|0,0,2]=4 113 B5R0.5 CC(Cl)C(C)Cl D89633 [1,1,0,0,0,0|2,0,0]=4 114 B5R0.5 C[C@H](Cl)C(Cl)Cl D92379 [1,1,0,0,0,0|2,0,0]=4 115 B5R0.5 C[C@H](O)C(N)=O D91225 [1,1,0,0,0,0|0,0,2]=4 116 B5R0.2 CC#CCCO D92016 [1,1,0,0,0,0|1,0,1]=4 117 B5R0.2 CCCCC#N 28441 [1,1,0,0,0,0|2,0,0]=4 118 B5R0.2 CCCCCI D91072 [1,1,0,0,0,0|2,0,0]=4 119 B5R0.2 CCCCOC D91343 [1,1,0,0,0,0|1,0,0]=3 120 B5R0.2 CCCCSC T71148 [1,1,0,0,0,0|1,1,0]=4 121 B5R0.2 CCCC[NH2+]C D91287 [1,1,0,0,0,0|2,0,0]=4 122 B5R0.2 CCCOCC D90426 [1,1,0,0,0,0|2,0,0]=4 123 B5R0.2 CCCSCC H10827 [1,1,0,0,0,0|2,0,0]=4 124 B5R0.2 CCC\C=N/O D88680 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.2 CCOCCBr D95434 [1,1,0,0,0,0|2,0,0]=4 126 B5R0.2 CCOCC[NH3+] D90462 [1,1,0,0,0,0|2,0,0]=4 127 B5R0.2 CC\C=C/CO 23141 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.2 N#CCCCO D77639 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.2 SCCCCS D88698 [1,1,0,0,0,0|0,2,0]=4 130 B7R0.3 CC[C@H](C)CCCO T71938 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.3 CSCC[C@H](N)CO A10464 [0,2,0,0,0,0|1,1,0]=4 132 B7R0.3 CSCC[C@H](N)CO F11073 [0,2,0,0,0,0|1,1,0]=4 133 B7R0.5 CCC[C@H](O)C(C)C D91474 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.5 COC[C@H](N)C(C)C AT12989 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.7 CSC[C@@H](O)CNN F19434 [0,2,0,0,0,0|1,1,0]=4 136 B7R0.7 O=C(CCO)CCO 20750 [0,2,0,0,0,0|0,0,2]=4 137 B7R0.10 C=CC(O)C(O)C=C D90954 [0,2,0,0,0,0|1,0,1]=4 138 B7R0.10 CC[C@@H](C)[C@@H](N)CO 28877 [0,2,0,0,0,0|2,0,0]=4 139 B7R0.10 OC(CCl)C(O)CCl D90188 [0,2,0,0,0,0|1,0,0]=3 140 B7R0.10 OCC(Br)C(Br)CO F16799 [0,2,0,0,0,0|1,0,0]=3 141 B7R0.10 O[C@@H](CS)[C@@H](O)CS D97824 [0,2,0,0,0,0|0,1,0]=3 142 B7R0.10 O[C@H](CCl)[C@@H](O)CCl D90186 [0,2,0,0,0,0|1,0,0]=3 143 B7R0.11 C=CC[C@@](C)(O)CC 91346 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.14 CC(C)(C)[C@@H](N)CO AT12980 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.14 NC[C@H](O)C(F)(F)F AT25483 [0,2,0,0,0,0|2,0,0]=4 146 B7R0.15 CN[C@@H](CO)C(=O)O F10793 [0,2,0,0,0,0|1,0,1]=4 147 B7R0.18 C#CC(O)(CC)CC 20518 [0,2,0,0,0,0|2,0,0]=4 148 B7R0.18 CCC(C)(CO)CO S10151 [0,2,0,0,0,0|1,0,0]=3 149 B7R0.18 CCC(O)(CC)CC D90446 [0,2,0,0,0,0|2,0,0]=4 150 B5R1.2 OC1CNC1 S11377 [1,0,0,1,0,0|1,0,0]=3 151 B5R1.3 CC[C@H]1CO1 D89036 [1,0,0,1,0,0|1,0,0]=3 152 B5R1.3 FC[C@H]1CO1 AT22387 [1,0,0,1,0,0|1,0,0]=3 153 B5R1.3 NCC1CC1 AT12997 [1,0,0,1,0,0|2,0,0]=4 154 B5R1.3 OCC1CC1 F10303 [1,0,0,1,0,0|1,0,0]=3 155 B5R1.4 C[C@@H]1O[C@@H]1C D85879 [1,0,0,1,0,0|1,0,0]=3 156 B5R1.5 CC1(C)CS1 D91159 [1,0,0,1,0,0|1,1,0]=4 157 B5R1.5 CC1(N)CC1 W10114 [1,0,0,1,0,0|2,0,0]=4 158 B7R1.1 NC[C@H]1CCCO1 S10918 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.1 OC[C@H]1CCCN1 11149 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.2 CC1CCC(O)C1 D76706 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.3 C[C@H]1CCOCO1 D91290 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.4 ClC1CCOC1Cl D89753 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.4 N[C@@H]1COC[C@@H]1N P15642 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.4 O[C@H]1CCC[C@@H]1O F52991 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.4 O[C@H]1COC[C@H]1O P15622 [0,1,0,1,0,0|0,0,0]=2 166 B7R1.6 COCC1CCN1 P15056 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.25 CC1(CN)COC1 59848 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.25 NCC1(O)CCC1 F53390 [0,1,0,1,0,0|2,0,0]=4