0 B5R0.5 OB(O)B(O)O SPC-s717 [0,0,0,0,0,0|3,0,1]=4 1 B4R0.1 C#C[C@H](C)O SPC-s670 [1,0,0,0,0,0|1,0,1]=3 2 B4R0.1 C#C[C@H](C)O SPC-t138 [1,0,0,0,0,0|1,0,1]=3 3 B4R0.1 CC(=O)CN SPC-t886 [1,0,0,0,0,0|2,0,0]=3 4 B4R0.1 NC(=O)CI SPC-s873 [1,0,0,0,0,0|2,0,0]=3 5 B6R0.3 CC(C)C(=O)NN SPC-t733 [0,1,0,0,0,0|2,0,0]=3 6 B6R0.3 CC[C@@H](Br)C(=O)O SPC-t752 [0,1,0,0,0,0|1,0,0]=2 7 B6R0.3 CC[C@H](Br)C(=O)O SPC-t846 [0,1,0,0,0,0|1,0,0]=2 8 B6R0.3 CN[C@@H](C)C(=O)O SPC-s663 [0,1,0,0,0,0|1,0,0]=2 9 B6R0.3 CON(C)C(C)=O SPC-t100 [0,1,0,0,0,0|2,0,0]=3 10 B6R0.3 CO[C@@H](C)C(=O)O SPC-h233 [0,1,0,0,0,0|0,0,0]=1 11 B6R0.3 CO[C@@H](C)C(=O)O SPC-t778 [0,1,0,0,0,0|0,0,0]=1 12 B6R0.7 CC(C)(C)[S@@](N)=O SPC-g440 [0,1,0,0,0,0|3,0,0]=4 13 B6R0.7 CC(C)(C)[S@@](N)=O SPC-s712 [0,1,0,0,0,0|3,0,0]=4 14 B6R0.7 CC(C)(C)[S@](N)=O SPC-g211 [0,1,0,0,0,0|3,0,0]=4 15 B6R0.7 CC(C)(O)C(F)F SPC-d086 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.7 CC(F)(F)C(=O)O SPC-u702 [0,1,0,0,0,0|1,0,0]=2 17 B6R0.7 O=C(O)C(F)(F)F SPC-i053 [0,1,0,0,0,0|2,0,0]=3 18 B6R0.7 O=C(O)C(F)(F)F SPC-i652 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.7 O=C(O)C(F)(F)F SPC-s652 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.7 O=C(O)C(F)(F)F SPC-s662 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.7 O=C(O)C(F)(F)F SPC-v387 [0,1,0,0,0,0|2,0,0]=3 22 B6R1.4 CC1OCC1O SPC-r006 [0,0,0,1,0,0|1,0,1]=3 23 B6R1.4 C[C@@H]1NC[C@@H]1O SPC-u139 [0,0,0,1,0,0|2,0,1]=4 24 B6R1.4 C[C@@H]1NC[C@@H]1O SPC-u948 [0,0,0,1,0,0|2,0,1]=4 25 B6R1.4 C[C@@H]1NC[C@H]1O SPC-u025 [0,0,0,1,0,0|2,0,1]=4 26 B6R1.4 C[C@@H]1OCC1=O SPC-p252 [0,0,0,1,0,0|1,0,0]=2 27 B6R1.4 C[C@H]1NC[C@H]1O SPC-v658 [0,0,0,1,0,0|2,0,1]=4 28 B6R1.4 NC1CCC1O SPC-u019 [0,0,0,1,0,0|2,0,1]=4 29 B6R1.4 N[C@@H]1CC[C@@H]1O SPC-u564 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.4 N[C@@H]1CNC1=O SPC-u597 [0,0,0,1,0,0|2,0,0]=3 31 B6R1.4 N[C@H]1CNC1=O SPC-s686 [0,0,0,1,0,0|2,0,0]=3 32 B6R1.4 O=C1CC[C@@H]1Br SPC-u765 [0,0,0,1,0,0|2,0,0]=3 33 B6R1.11 NC(=O)C1CC1 SPC-t155 [0,0,0,1,0,0|2,0,0]=3 34 B6R1.11 OB(O)C1CC1 SPC-g438 [0,0,0,1,0,0|2,0,1]=4 35 B6R0.2 CC(C)CB(O)O SPC-r379 [0,0,0,0,0,1|2,0,1]=4 36 B3R0.2 CB(O)O SPC-j988 [2,0,0,0,0,0|1,0,0]=3 37 B5R0.1 C[C@@H](N)CCO SPC-g658 [1,1,0,0,0,0|1,0,1]=4 38 B5R0.1 C[C@H](N)CCO SPC-n760 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.3 C=C(CO)CO SPC-g493 [1,1,0,0,0,0|1,0,0]=3 40 B5R0.3 NC[C@@H](F)CO SPC-s654 [1,1,0,0,0,0|1,0,1]=4 41 B5R0.3 NC[C@H](F)CO SPC-s667 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.4 CC(C)(F)CO SPC-t593 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.4 CC(C)(O)CN SPC-g498 [1,1,0,0,0,0|1,0,1]=4 44 B7R0.9 CC(C)(C)CC(=O)Cl SPC-v725 [0,1,0,0,0,1|2,0,0]=4 45 B7R0.9 CC(C)(C)OC(N)=O SPC-g052 [0,1,0,0,0,1|2,0,0]=4 46 B7R0.9 O=C(O)CC(F)(F)F SPC-s255 [0,1,0,0,0,1|2,0,0]=4 47 B7R0.5 CC(C)C(=O)OCCl SPC-n339 [0,2,0,0,0,0|1,0,0]=3 48 B7R0.13 CC(C)(CN)C(N)=O SPC-m731 [0,2,0,0,0,0|2,0,0]=4 49 B7R0.14 CC(C)(C)C(=O)CN SPC-n968 [0,2,0,0,0,0|2,0,0]=4 50 B5R1.2 BrC1COC1 SPC-g331 [1,0,0,1,0,0|1,0,1]=4 51 B5R1.2 ClC1COC1 SPC-s928 [1,0,0,1,0,0|1,0,1]=4 52 B5R1.2 IC1COC1 SPC-a300 [1,0,0,1,0,0|1,0,1]=4 53 B5R1.2 NC1COC1 SPC-a019 [1,0,0,1,0,0|1,0,1]=4 54 B5R1.2 O=C1CCN1 SPC-t120 [1,0,0,1,0,0|1,0,0]=3 55 B5R1.2 O=C1CNC1 SPC-h722 [1,0,0,1,0,0|2,0,0]=4 56 B5R1.2 O=C1CSC1 SPC-a100 [1,0,0,1,0,0|1,1,0]=4 57 B5R1.2 OC1CNC1 SPC-a234 [1,0,0,1,0,0|1,0,1]=4 58 B5R1.2 OC1COC1 SPC-a002 [1,0,0,1,0,0|0,0,1]=3 59 B5R1.2 OC1CSC1 SPC-t361 [1,0,0,1,0,0|0,1,1]=4 60 B5R1.2 SC1COC1 SPC-h701 [1,0,0,1,0,0|0,1,1]=4 61 B5R1.3 OC[C@H]1CO1 SPC-t630 [1,0,0,1,0,0|0,0,1]=3 62 B5R1.5 CC1(C)CO1 SPC-p106 [1,0,0,1,0,0|1,0,1]=4 63 B5R1.5 CC1(O)CC1 SPC-m882 [1,0,0,1,0,0|1,0,1]=4 64 B7R1.2 C[C@@H]1CNC(=O)C1 SPC-r288 [0,0,0,1,0,1|2,0,0]=4 65 B7R1.2 C[C@H]1CNC(=O)C1 SPC-n787 [0,0,0,1,0,1|2,0,0]=4 66 B7R1.2 N[C@@H]1CNC(=O)C1 SPC-m128 [0,0,0,1,0,1|2,0,0]=4 67 B7R1.2 N[C@@H]1CNC(=O)C1 SPC-m129 [0,0,0,1,0,1|2,0,0]=4 68 B7R1.2 N[C@@H]1CNC(=O)C1 SPC-m820 [0,0,0,1,0,1|2,0,0]=4 69 B7R1.2 N[C@@H]1CNC(=O)C1 SPC-t534 [0,0,0,1,0,1|2,0,0]=4 70 B7R1.2 O=C1CC[C@H](O)C1 SPC-q537 [0,0,0,1,0,1|1,0,0]=3 71 B7R1.2 O=C1C[C@@H](O)CN1 SPC-s696 [0,0,0,1,0,1|1,0,0]=3 72 B7R1.2 O=C1C[C@@H](S)CN1 SPC-u488 [0,0,0,1,0,1|1,1,0]=4 73 B7R1.2 OC1CCC(O)C1 SPC-n357 [0,0,0,1,0,1|1,0,1]=4 74 B7R1.2 O[C@@H]1CC[C@@H](O)C1 SPC-s639 [0,0,0,1,0,1|1,0,1]=4 75 B7R1.2 O[C@H]1CC[C@@H](O)C1 SPC-q785 [0,0,0,1,0,1|1,0,1]=4 76 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O SPC-v344 [0,0,0,1,0,1|1,0,0]=3 77 B7R1.12 C[C@@H]1C[C@H]1C(=O)O SPC-t366 [0,0,0,1,0,1|1,0,0]=3 78 B7R1.12 C[C@H]1C[C@H]1C(=O)O SPC-t640 [0,0,0,1,0,1|1,0,0]=3 79 B7R1.12 C[C@H]1C[C@H]1C(=O)O SPC-v485 [0,0,0,1,0,1|1,0,0]=3 80 B7R1.12 O=C(O)C1CC1F SPC-s871 [0,0,0,1,0,1|1,0,0]=3 81 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F SPC-s015 [0,0,0,1,0,1|1,0,0]=3 82 B7R1.12 O=C(O)[C@@H]1C[C@H]1F SPC-s012 [0,0,0,1,0,1|1,0,0]=3 83 B7R1.12 O=C(O)[C@@H]1C[C@H]1F SPC-t365 [0,0,0,1,0,1|1,0,0]=3 84 B7R1.12 O=C(O)[C@H]1C[C@@H]1F SPC-s008 [0,0,0,1,0,1|1,0,0]=3 85 B7R1.12 O=C(O)[C@H]1C[C@H]1F SPC-s005 [0,0,0,1,0,1|1,0,0]=3 86 B7R1.12 O=C(O)[C@H]1C[C@H]1F SPC-t140 [0,0,0,1,0,1|1,0,0]=3 87 B7R1.16 CC1(C)CC(=O)C1 SPC-q743 [0,0,0,1,0,1|2,0,0]=4 88 B7R1.16 CC1(N)CC(=O)C1 SPC-s904 [0,0,0,1,0,1|2,0,0]=4 89 B7R1.20 O=C(O)CC1CC1 SPC-g479 [0,0,0,1,0,1|1,0,0]=3 90 B7R1.20 O=C(O)C[C@H]1CO1 SPC-v405 [0,0,0,1,0,1|0,0,0]=2 91 B7R1.4 N[C@@H]1COC[C@H]1O SPC-s070 [0,1,0,1,0,0|1,0,1]=4 92 B7R1.4 N[C@H]1CCNC1=O SPC-u507 [0,1,0,1,0,0|2,0,0]=4 93 B7R1.4 N[C@H]1CCOC1=O SPC-s908 [0,1,0,1,0,0|1,0,0]=3 94 B7R1.4 N[C@H]1COC[C@@H]1O SPC-m803 [0,1,0,1,0,0|1,0,1]=4 95 B7R1.4 N[C@H]1COC[C@H]1O SPC-r345 [0,1,0,1,0,0|1,0,1]=4 96 B7R1.4 N[C@H]1COC[C@H]1O SPC-u832 [0,1,0,1,0,0|1,0,1]=4 97 B7R1.4 O[C@@H]1CNC[C@H]1O SPC-m311 [0,1,0,1,0,0|1,0,1]=4 98 B7R1.4 O[C@H]1CNC[C@@H]1O SPC-m146 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.4 O[C@H]1CNC[C@@H]1O SPC-s074 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.4 O[C@H]1CNC[C@H]1O SPC-i555 [0,1,0,1,0,0|1,0,1]=4 101 B7R1.4 O[C@H]1COC[C@H]1O SPC-h743 [0,1,0,1,0,0|0,0,2]=4 102 B7R1.8 O=C1CC[C@@H]1CO SPC-p096 [0,1,0,1,0,0|1,0,0]=3 103 B7R1.17 CC1(C)CCC1=O SPC-s190 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.17 CC1(C)OCC1=O SPC-r001 [0,1,0,1,0,0|1,0,0]=3 105 B7R1.18 CC(=O)C1CCC1 SPC-h776 [0,1,0,1,0,0|2,0,0]=4 106 B7R1.18 CC(=O)C1COC1 SPC-r005 [0,1,0,1,0,0|1,0,0]=3 107 B7R1.18 C[C@H](O)C1COC1 SPC-u843 [0,1,0,1,0,0|1,0,1]=4 108 B7R1.18 NC(=O)C1CNC1 SPC-h816 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.18 O=C(O)C1CCC1 SPC-a107 [0,1,0,1,0,0|1,0,0]=3 110 B7R1.18 O=C(O)C1CNC1 SPC-g671 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.18 O=C(O)C1COC1 SPC-a017 [0,1,0,1,0,0|0,0,0]=2 112 B7R1.18 O=C(O)C1CSC1 SPC-a106 [0,1,0,1,0,0|0,1,0]=3 113 B7R1.18 O=C(O)[C@@H]1CCN1 SPC-g935 [0,1,0,1,0,0|1,0,0]=3 114 B7R1.18 O=C(O)[C@@H]1CCN1 SPC-h064 [0,1,0,1,0,0|1,0,0]=3 115 B7R1.18 O=C(O)[C@@H]1CCO1 SPC-a304 [0,1,0,1,0,0|0,0,0]=2 116 B7R1.18 O=C(O)[C@@H]1CCO1 SPC-u910 [0,1,0,1,0,0|0,0,0]=2 117 B7R1.18 O=C(O)[C@H]1CCN1 SPC-h200 [0,1,0,1,0,0|1,0,0]=3 118 B7R1.18 O=C(O)[C@H]1CCO1 SPC-u911 [0,1,0,1,0,0|0,0,0]=2 119 B7R1.18 O=[N+]([O-])C1COC1 SPC-p415 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.19 CC1(C(=O)Cl)CC1 SPC-k249 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.19 CC1(C(=O)O)CC1 SPC-j883 [0,1,0,1,0,0|1,0,0]=3 122 B7R1.19 NC(=O)C1(N)CC1 SPC-v236 [0,1,0,1,0,0|2,0,0]=4 123 B7R1.19 NC1(C(=O)O)CC1 SPC-k241 [0,1,0,1,0,0|1,0,0]=3 124 B7R1.19 O=C(O)C1(F)CC1 SPC-s779 [0,1,0,1,0,0|1,0,0]=3 125 B7R1.19 O=C(O)C1(O)CC1 SPC-g803 [0,1,0,1,0,0|0,0,0]=2 126 B7R1.22 NNC(=O)C1CC1 SPC-g371 [0,1,0,1,0,0|2,0,0]=4