0 B6R0.6 CCCCCCN C08306 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.6 CCCCOC=O C21713 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.6 CCC\C=C\C=O C08497 [0,0,0,0,0,0|0,0,2]=2 3 B6R0.6 CC\C=C/CC=O C16310 [0,0,0,0,0,0|0,0,0]=0 4 B6R0.6 CC\C=C/CCO C08492 [0,0,0,0,0,0|0,0,2]=2 5 B6R0.6 CNCCCC=O C10974 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.6 C\C=C\C=C\C=O C19249 [0,0,0,0,0,0|0,0,2]=2 7 B6R0.6 NCCCCC=O C12455 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.6 O=CCCCC=O C12518 [0,0,0,0,0,0|1,0,3]=4 9 B5R0.2 C=CCSSC C08383 [1,0,0,0,0,0|3,0,0]=4 10 B5R0.2 CCCCCC C11271 [1,0,0,0,0,0|0,0,3]=4 11 B5R0.2 CCCCCO C16834 [1,0,0,0,0,0|0,0,3]=4 12 B5R0.2 CCNNCC C19227 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.2 CCOCCO C14687 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.2 ClC\C=C\CCl C19398 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.2 NCCCC=O C00555 [1,0,0,0,0,0|1,0,1]=3 16 B5R0.2 NCCCC=O C02903 [1,0,0,0,0,0|1,0,1]=3 17 B5R0.2 O=CC#CCO C02648 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.2 O=CCCC=O C16835 [1,0,0,0,0,0|1,0,1]=3 19 B7R0.1 CCCCCCC=O C14390 [0,1,0,0,0,0|0,0,2]=3 20 B7R0.4 CC(=O)NCCC=O C18170 [0,1,0,0,0,0|1,0,2]=4 21 B7R0.4 CC(C)CCOC=O C12293 [0,1,0,0,0,0|1,0,2]=4 22 B7R0.4 CCCCCC(=O)O C01585 [0,1,0,0,0,0|0,0,2]=3 23 B7R0.4 CCCCCC(C)=O C08380 [0,1,0,0,0,0|0,0,2]=3 24 B7R0.4 CCCCOC(C)=O C12304 [0,1,0,0,0,0|1,0,2]=4 25 B7R0.4 CNCCCC(=O)O C15987 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.4 NCCCCC(=O)O C00431 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.4 NCCCCC(N)=O C00990 [0,1,0,0,0,0|1,0,2]=4 28 B7R0.4 O=C(O)CCCCO C02804 [0,1,0,0,0,0|1,0,2]=4 29 B7R0.4 [*]CCCCC(=O)[O-] C03129 [0,1,0,0,0,0|1,0,2]=4 30 B7R1.1 O=CC1=CC=CO1 C14279 [0,0,0,1,0,0|1,0,2]=4 31 B7R1.1 OCC1=CC=CO1 C20441 [0,0,0,1,0,0|1,0,2]=4 32 B7R1.1 OCC1=CN=CN1 C05562 [0,0,0,1,0,0|3,0,0]=4 33 B7R1.3 CC1=CC=CC=C1 C01455 [0,0,0,1,0,0|1,0,2]=4 34 B7R1.3 CC1=NC=CC=C1 C14447 [0,0,0,1,0,0|1,0,2]=4 35 B7R1.3 C[N+]1=CC=CC=C1 C02724 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.3 O=C1C=CCCC1 C02395 [0,0,0,1,0,0|0,0,2]=3 37 B7R1.3 O=C1CCCCC1 C00414 [0,0,0,1,0,0|0,0,2]=3 38 B7R1.3 O=C1CCCCO1 C02240 [0,0,0,1,0,0|1,0,2]=4 39 B7R1.4 CN1C=CNC1=S C07190 [0,0,0,1,0,0|2,1,0]=4 40 B7R1.4 CN1CCCC1=O C11118 [0,0,0,1,0,0|1,0,2]=4 41 B4R0.2 C#CCC=O C06145 [2,0,0,0,0,0|0,0,2]=4 42 B4R0.2 C=CCCN C12244 [2,0,0,0,0,0|1,0,1]=4 43 B4R0.2 C=COC=C C17721 [2,0,0,0,0,0|2,0,0]=4 44 B4R0.2 CCC=S=O C08389 [2,0,0,0,0,0|1,0,0]=3 45 B4R0.2 CCCC=O C01412 [2,0,0,0,0,0|0,0,0]=2 46 B4R0.2 CCCCO C06142 [2,0,0,0,0,0|0,0,2]=4 47 B4R0.2 CCOCC C13240 [2,0,0,0,0,0|1,0,1]=4 48 B4R0.2 CCSCC C02272 [2,0,0,0,0,0|1,0,1]=4 49 B4R0.2 C\C=C\C=O C19377 [2,0,0,0,0,0|0,0,0]=2 50 B4R0.2 Cl\C=C/CCl C06610 [2,0,0,0,0,0|2,0,0]=4 51 B4R0.2 Cl\C=C\CCl C06609 [2,0,0,0,0,0|2,0,0]=4 52 B4R0.2 Cl\C=C\CCl C18627 [2,0,0,0,0,0|2,0,0]=4 53 B4R0.2 NCCC=O C05665 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.2 O=CCC=O C19440 [2,0,0,0,0,0|1,0,0]=3 55 B4R0.2 O=CCCO C00969 [2,0,0,0,0,0|1,0,0]=3 56 B4R0.2 O=C\C=C/Cl C16348 [2,0,0,0,0,0|1,0,0]=3 57 B4R0.2 O=C\C=C\Cl C06613 [2,0,0,0,0,0|1,0,0]=3 58 B4R0.2 OC\C=C/Cl C06612 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.2 OC\C=C\Cl C06611 [2,0,0,0,0,0|1,0,1]=4 60 B4R0.2 [*]CCC=O C00609 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.1 C=CC(=O)OCC C19238 [1,1,0,0,0,0|1,0,1]=4 62 B6R0.1 C\C=N\N(C)C=O C08305 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.1 [*]C\C=C(\C)C[*] C02321 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.4 CC(C)CCC=O C02373 [1,1,0,0,0,0|0,0,1]=3 65 B6R0.4 CCCCC(=O)O C00803 [1,1,0,0,0,0|0,0,1]=3 66 B6R0.4 CCCCC(N)=O C01842 [1,1,0,0,0,0|0,0,1]=3 67 B6R0.4 CCCOC(N)=O C19514 [1,1,0,0,0,0|1,0,1]=4 68 B6R0.4 CCNCC(=O)O C11735 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.4 CSCCC(=O)O C08276 [1,1,0,0,0,0|1,0,1]=4 70 B6R0.4 N=CNCC(=O)O C02718 [1,1,0,0,0,0|2,0,0]=4 71 B6R0.4 NCCCC(=O)O C00334 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.4 O=C(O)CCCO C00989 [1,1,0,0,0,0|1,0,1]=4 73 B6R0.4 O=C(O)CCCO C01991 [1,1,0,0,0,0|1,0,1]=4 74 B6R0.4 O=C(O)CCCS C21736 [1,1,0,0,0,0|1,0,1]=4 75 B6R0.4 O=CCCC(=O)O C00232 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.4 CCCCCCCC=O C01545 [0,2,0,0,0,0|0,0,2]=4 77 B8R0.4 CCCCC\C=C\C=O C21138 [0,2,0,0,0,0|0,0,2]=4 78 B8R0.6 CCCCCC(=O)CC C17145 [0,2,0,0,0,0|0,0,2]=4 79 B8R0.6 CCCCCC(=O)NC C02722 [0,2,0,0,0,0|0,0,2]=4 80 B8R0.6 [*]SC(=O)CCCCC C05749 [0,2,0,0,0,0|0,0,2]=4 81 B8R0.6 [*]SC(=O)\C=C\CCC C05748 [0,2,0,0,0,0|0,0,2]=4 82 B8R0.7 CCCCCCC(=O)O C17714 [0,2,0,0,0,0|0,0,2]=4 83 B8R0.7 NCCCCCC(=O)O C02378 [0,2,0,0,0,0|0,0,2]=4 84 B8R0.7 O=C(O)CCCCCO C06103 [0,2,0,0,0,0|0,0,2]=4 85 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [0,2,0,0,0,0|0,0,2]=4 86 B8R0.8 C\C=C/C=C(/O)C(=O)O C11354 [0,2,0,0,0,0|0,0,2]=4 87 B8R0.8 C\C=C/C=C(\O)C(=O)O C20240 [0,2,0,0,0,0|0,0,2]=4 88 B8R0.9 NCC(=O)CCC(=O)O C00430 [0,2,0,0,0,0|1,0,1]=4 89 B8R0.9 NCC(=O)NCC(=O)O C02037 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,2,0,0,0,0|0,0,1]=3 91 B8R0.5 CCOC(=O)CC(C)=O C03500 [0,2,0,0,0,0|1,0,0]=3 92 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,2,0,0,0,0|0,0,2]=4 93 B8R0.28 O=C(O)\C=C\CC(=O)O C02214 [0,2,0,0,0,0|1,0,1]=4 94 B6R1.1 C1=CCN=CC1 C16933 [1,0,0,1,0,0|1,0,0]=3 95 B6R1.1 C1=NCCCC1 C06181 [1,0,0,1,0,0|1,0,1]=4 96 B6R1.2 CC1=CN=CN1 C19262 [1,0,0,1,0,0|2,0,0]=4 97 B6R1.2 O=C1C=CCO1 C17601 [1,0,0,1,0,0|1,0,0]=3 98 B6R1.2 O=C1C=CNO1 C20891 [1,0,0,1,0,0|2,0,0]=4 99 B6R1.2 O=C1CC=CO1 C17602 [1,0,0,1,0,0|1,0,0]=3 100 B6R1.2 O=C1CCCC1 C00557 [1,0,0,1,0,0|0,0,1]=3 101 B6R1.2 O=C1CCCO1 C01770 [1,0,0,1,0,0|1,0,1]=4 102 B6R1.2 O=C1CNC=N1 C06195 [1,0,0,1,0,0|2,0,0]=4 103 B6R1.2 O=C1NC=CN1 C20382 [1,0,0,1,0,0|2,0,0]=4 104 B8R1.2 C=CC1CC=CCC1 C19310 [0,1,0,1,0,0|1,0,0]=3 105 B8R1.2 CCC1=CC=CC=C1 C07111 [0,1,0,1,0,0|1,0,1]=4 106 B8R1.5 O=C1CCCCC1O C01147 [0,1,0,1,0,0|0,0,2]=4 107 B8R1.8 NCCC1=CNC=N1 C00388 [0,1,0,1,0,0|2,0,0]=4 108 B8R1.8 O=CCC1=CNC=N1 C05130 [0,1,0,1,0,0|1,0,1]=4 109 B8R1.22 O=C1CCCCCN1 C06593 [0,1,0,1,0,0|0,0,2]=4 110 B8R1.22 O=C1CCCCCO1 C01880 [0,1,0,1,0,0|0,0,2]=4 111 B8R1.1 CC1=CC=C(C=O)O1 C11115 [0,1,0,1,0,0|0,0,2]=4 112 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,1,0,1,0,0|0,0,1]=3 113 B8R1.3 O=C1CNC(=O)CN1 C02777 [0,1,0,1,0,0|2,0,0]=4 114 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,1,0,1,0,0|0,0,2]=4 115 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,1,0,1,0,0|0,0,1]=3 116 B8R1.4 O=C1CCCC(=O)N1 C07275 [0,1,0,1,0,0|1,0,1]=4 117 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,1,0,0|0,0,2]=4 118 B8R1.4 O=C1CCNC(=O)N1 C00429 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.7 NC(=O)[C@@H]1CCCN1 C19781 [0,1,0,1,0,0|1,0,1]=4 120 B8R1.7 O=C(O)C1CCC=N1 C04322 [0,1,0,1,0,0|1,0,0]=3 121 B8R1.7 O=C(O)C1CCCN1 C16435 [0,1,0,1,0,0|1,0,1]=4 122 B8R1.7 O=C(O)C1CCCS1 C11074 [0,1,0,1,0,0|1,0,1]=4 123 B8R1.7 O=C(O)[C@@H]1CCCN1 C00148 [0,1,0,1,0,0|1,0,1]=4 124 B8R1.7 O=C(O)[C@H]1CCCN1 C00763 [0,1,0,1,0,0|1,0,1]=4 125 B8R1.7 [C@@H]1(C(=O)O)CCC=N1 C03912 [0,1,0,1,0,0|1,0,0]=3