0 B4R0.2 C=CCCO SPC-t137 [0,0,0,0,0,0|3,0,0]=3 1 B3R0.1 N#CCF SPC-v280 [1,0,0,0,0,0|2,0,1]=4 2 B5R0.1 CCC[C@H](C)N SPC-k309 [0,1,0,0,0,0|2,0,1]=4 3 B5R0.1 C[C@@H](N)CCO SPC-g658 [0,1,0,0,0,0|1,0,2]=4 4 B5R0.1 C[C@H](N)CCO SPC-n760 [0,1,0,0,0,0|1,0,2]=4 5 B5R1.1 C1=COC=N1 SPC-m896 [0,0,0,1,0,0|1,0,2]=4 6 B5R1.2 BrC1CCC1 SPC-p925 [0,0,0,1,0,0|2,0,1]=4 7 B5R1.2 CC1CNC1 SPC-h149 [0,0,0,1,0,0|3,0,0]=4 8 B5R1.2 C[C@H]1CCN1 SPC-i601 [0,0,0,1,0,0|2,0,1]=4 9 B5R1.2 IC1CCC1 SPC-t191 [0,0,0,1,0,0|2,0,1]=4 10 B5R1.2 NC1CCC1 SPC-a094 [0,0,0,1,0,0|2,0,1]=4 11 B5R1.2 O=C1CCN1 SPC-t120 [0,0,0,1,0,0|1,0,0]=2 12 B5R1.2 O=C1CNC1 SPC-h722 [0,0,0,1,0,0|2,0,0]=3 13 B5R1.2 O=C1CSC1 SPC-a100 [0,0,0,1,0,0|2,0,0]=3 14 B5R1.3 CNC1CC1 SPC-g900 [0,0,0,1,0,0|3,0,0]=4 15 B4R0.1 C#C[C@H](C)O SPC-s670 [1,1,0,0,0,0|1,0,1]=4 16 B4R0.1 C#C[C@H](C)O SPC-t138 [1,1,0,0,0,0|1,0,1]=4 17 B4R0.1 CC(=O)CN SPC-t886 [1,1,0,0,0,0|1,0,0]=3 18 B4R0.1 NC(=O)CI SPC-s873 [1,1,0,0,0,0|1,0,0]=3 19 B6R0.1 CCOC(=O)C#N SPC-g163 [0,2,0,0,0,0|0,0,0]=2 20 B6R0.3 CC[C@@H](Br)C(=O)O SPC-t752 [0,2,0,0,0,0|1,0,0]=3 21 B6R0.3 CC[C@H](Br)C(=O)O SPC-t846 [0,2,0,0,0,0|1,0,0]=3 22 B6R0.3 CN[C@@H](C)C(=O)O SPC-s663 [0,2,0,0,0,0|2,0,0]=4 23 B6R0.3 CON(C)C(C)=O SPC-t100 [0,2,0,0,0,0|2,0,0]=4 24 B6R0.3 CO[C@@H](C)C(=O)O SPC-h233 [0,2,0,0,0,0|2,0,0]=4 25 B6R0.3 CO[C@@H](C)C(=O)O SPC-t778 [0,2,0,0,0,0|2,0,0]=4 26 B6R0.4 CC\C=C\C(=O)O SPC-t510 [0,2,0,0,0,0|1,0,0]=3 27 B6R0.5 CC(C)(C)CC=O SPC-v719 [0,2,0,0,0,0|1,0,0]=3 28 B4R1.1 C1CNC1 SPC-g160 [1,0,0,1,0,0|1,0,1]=4 29 B4R1.1 C1CNC1 SPC-p889 [1,0,0,1,0,0|1,0,1]=4 30 B4R1.1 C1CNC1 SPC-p889 [1,0,0,1,0,0|1,0,1]=4 31 B4R1.2 OC1CC1 SPC-h306 [1,0,0,1,0,0|0,0,2]=4 32 B6R1.2 Br[C@H]1CCOC1 SPC-h137 [0,1,0,1,0,0|1,0,1]=4 33 B6R1.2 CC1=COC=N1 SPC-n151 [0,1,0,1,0,0|1,0,1]=4 34 B6R1.2 IC1=COCC1 SPC-t718 [0,1,0,1,0,0|1,0,0]=3 35 B6R1.2 I[C@H]1CCOC1 SPC-h290 [0,1,0,1,0,0|1,0,1]=4 36 B6R1.2 I[C@H]1CCOC1 SPC-j336 [0,1,0,1,0,0|1,0,1]=4 37 B6R1.2 N[C@@H]1CCOC1 SPC-g913 [0,1,0,1,0,0|1,0,1]=4 38 B6R1.2 N[C@H]1CCOC1 SPC-g942 [0,1,0,1,0,0|1,0,1]=4 39 B6R1.2 N[C@H]1CCOC1 SPC-g966 [0,1,0,1,0,0|1,0,1]=4 40 B6R1.2 O=C1C=CCC1 SPC-g207 [0,1,0,1,0,0|1,0,0]=3 41 B6R1.2 O=C1C=CCO1 SPC-t619 [0,1,0,1,0,0|0,0,1]=3 42 B6R1.2 O=C1CCNC1 SPC-g182 [0,1,0,1,0,0|1,0,0]=3 43 B6R1.2 O=C1CCOC1 SPC-g234 [0,1,0,1,0,0|0,0,0]=2 44 B6R1.2 OC1CC=CC1 SPC-n355 [0,1,0,1,0,0|2,0,0]=4 45 B6R1.2 O[C@@H]1CCOC1 SPC-g564 [0,1,0,1,0,0|0,0,2]=4 46 B6R1.2 O[C@H]1CCOC1 SPC-g096 [0,1,0,1,0,0|0,0,2]=4 47 B6R1.2 O[C@H]1CCOC1 SPC-g256 [0,1,0,1,0,0|0,0,2]=4 48 B6R1.5 CC1CC(=O)C1 SPC-n075 [0,1,0,1,0,0|1,0,0]=3 49 B6R1.5 CN1CC(=O)C1 SPC-i955 [0,1,0,1,0,0|2,0,0]=4 50 B6R1.5 CN1CC(=O)C1 SPC-p044 [0,1,0,1,0,0|2,0,0]=4 51 B6R1.5 NC1CC(=O)C1 SPC-g768 [0,1,0,1,0,0|1,0,0]=3 52 B6R1.5 O=C1CC(Br)C1 SPC-i596 [0,1,0,1,0,0|1,0,0]=3 53 B6R1.10 N=S1(=O)CCC1 SPC-w058 [0,1,0,1,0,0|2,0,0]=4 54 B6R1.11 NC(=O)C1CC1 SPC-t155 [0,1,0,1,0,0|1,0,0]=3 55 B6R1.1 C1=CCNCC1 SPC-g659 [0,1,0,1,0,0|2,0,0]=4 56 B6R1.1 C1=CCOCC1 SPC-h047 [0,1,0,1,0,0|1,0,0]=3 57 B6R1.4 CC1OCC1O SPC-r006 [0,1,0,1,0,0|0,0,2]=4 58 B6R1.4 C[C@@H]1OCC1=O SPC-p252 [0,1,0,1,0,0|0,0,0]=2 59 B6R1.4 N[C@@H]1CNC1=O SPC-u597 [0,1,0,1,0,0|1,0,0]=3 60 B6R1.4 N[C@H]1CNC1=O SPC-s686 [0,1,0,1,0,0|1,0,0]=3 61 B6R1.4 O=C1CC[C@@H]1Br SPC-u765 [0,1,0,1,0,0|1,0,0]=3 62 B6R1.6 BrC[C@H]1CCO1 SPC-i209 [0,1,0,1,0,0|1,0,1]=4 63 B6R1.6 IC[C@H]1CCO1 SPC-i189 [0,1,0,1,0,0|1,0,1]=4 64 B6R1.6 NC[C@H]1CCO1 SPC-a305 [0,1,0,1,0,0|1,0,1]=4 65 B6R1.6 O=CC1COC1 SPC-r007 [0,1,0,1,0,0|1,0,0]=3 66 B6R1.6 OC[C@H]1CCO1 SPC-a306 [0,1,0,1,0,0|0,0,2]=4