0 B7R0.6 CC(=O)NNC(C)=O C16622 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.6 CC(C)CCC(=O)O C21399 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.4 C(=N/OC)C(C)C C03982 [1,0,0,0,0,0|2,0,1]=4 4 B6R0.4 CC(=O)SCCN C03537 [1,0,0,0,0,0|1,1,0]=3 5 B6R0.4 CC(C)CCC=O C02373 [1,0,0,0,0,0|1,0,0]=2 6 B6R0.4 CC(C)C\C=N\O C17255 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.4 CCCCC(=O)O C00803 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.4 CCCCC(N)=O C01842 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.4 CCCOC(N)=O C19514 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.4 CCNCC(=O)O C11735 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.4 CSCCC(=O)O C08276 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.4 NCCCC(=O)O C00334 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.4 O=C(O)CCCO C00989 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 O=C(O)CCCO C01991 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.4 O=C(O)CCCS C21736 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.4 [*]C(=O)NCCO C04080 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 [*]CCNC(C)=O C15535 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.9 [*]C(=O)OCC(O)CO C01885 [0,1,0,0,0,0|2,0,0]=3 19 B8R0.23 C=C(CC(=O)O)C(C)C C11950 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.23 CC(C)C(=O)CC(=O)O C03467 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.23 CC(C)CC(=O)C(=O)O C00233 [0,1,0,0,0,0|2,0,0]=3 22 B8R0.23 CC(C)CC(N)C(=O)O C16439 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.23 CC(C)C[C@@H](N)C(=O)O C01570 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.23 CC(C)C[C@@H](O)C(=O)O C03264 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.23 CC(C)C[C@H](N)C(=O)O C00123 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.23 CC(C)[C@H](N)CC(=O)O C02486 [0,1,0,0,0,0|2,0,0]=3 27 B8R0.23 CC(O)CC(=O)C(=O)O C03589 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.23 C[C@H](N)C[C@@H](N)C(=O)O C03943 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.29 CC(O)COC(C)(C)C C19356 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.29 CC(O)COP(=O)(O)O C03894 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.29 C[N+](C)(C)CCC(=O)[O-] C08263 [0,1,0,0,0,0|3,0,0]=4 32 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,0,0,1,0,0|2,0,1]=4 33 B6R0.2 CC(=O)CC(=O)O C00164 [0,0,0,0,1,0|2,0,1]=4 34 B6R0.2 CC(=O)CC(=O)[O-] C17688 [0,0,0,0,1,0|2,0,1]=4 35 B6R0.2 CC(=O)CC(C)=O C15499 [0,0,0,0,1,0|1,0,1]=3 36 B6R0.2 CC(=O)CC(C)C C19263 [0,0,0,0,1,0|0,0,0]=1 37 B6R0.2 CC(=O)CC(N)=O C11106 [0,0,0,0,1,0|2,0,1]=4 38 B6R0.2 CC(C)CC(=O)O C08262 [0,0,0,0,1,0|1,0,0]=2 39 B6R0.2 CC(C)OC(=S)S C19127 [0,0,0,0,1,0|1,1,0]=3 40 B6R0.2 CC(O)CC(N)=O C11109 [0,0,0,0,1,0|2,0,0]=3 41 B6R0.2 CN(C)CC(=O)O C01026 [0,0,0,0,1,0|2,0,0]=3 42 B6R0.2 C[C@@H](O)CC(=O)O C01089 [0,0,0,0,1,0|2,0,0]=3 43 B6R0.2 C[C@H](O)CC(=O)O C03197 [0,0,0,0,1,0|2,0,0]=3 44 B6R0.2 C[S+](C)CC(=O)O C03392 [0,0,0,0,1,0|2,0,0]=3 45 B6R0.2 [*]C(O)CC(=O)O C03834 [0,0,0,0,1,0|3,0,0]=4 46 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,0,0,0,0,1|1,0,1]=3 47 B8R0.28 CC(=O)OCCC(C)C C12296 [0,0,0,0,0,1|0,0,0]=1 48 B8R0.28 CC(=O)OC\N=[N+](\C)[O-] C19258 [0,0,0,0,0,1|2,0,0]=3 49 B8R0.28 CC(C)=CCCC(C)O C07288 [0,0,0,0,0,1|3,0,0]=4 50 B5R0.1 C=COC(C)=O C19309 [2,0,0,0,0,0|0,0,2]=4 51 B5R0.1 C=COC(C)=O C19546 [2,0,0,0,0,0|0,0,2]=4 52 B5R0.1 CC(=O)NCN C02297 [2,0,0,0,0,0|2,0,0]=4 53 B5R0.1 CC(C)=CC=O C07330 [2,0,0,0,0,0|0,0,2]=4 54 B5R0.1 CC(C)CC=O C07329 [2,0,0,0,0,0|0,0,0]=2 55 B5R0.1 CC(C)CCN C02640 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.1 CC(C)CCO C07328 [2,0,0,0,0,0|0,0,2]=4 57 B5R0.1 CC(C)CNO C21369 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 CCCC(=O)O C00246 [2,0,0,0,0,0|1,0,0]=3 59 B5R0.1 CCCC(C)=O C01949 [2,0,0,0,0,0|0,0,0]=2 60 B5R0.1 CCNC(C)=O C21404 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.1 CCOC(C)=O C00849 [2,0,0,0,0,0|0,0,0]=2 62 B5R0.1 CCOC(N)=O C01537 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 CNCC(=O)O C00213 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 CSCC(=O)O C03173 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 NCCC(=O)O C00099 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 NCCC(N)=O C19779 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 O=C(O)CCO C01013 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 P(=O)(O)OCC C18401 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 [*]C(=O)OCC C04202 [2,0,0,0,0,0|1,0,0]=3 70 B5R0.1 [*]CCC(=O)O C00347 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 [*]CCC(=O)O C00638 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.1 [*]COC([*])=O C02434 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.2 CCCCCC C11271 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.2 CCOCCO C14687 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.2 NCCCC=O C00555 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.2 NCCCC=O C02903 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.2 [*]CC([*])OC(C)=O C12282 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.4 CC(=O)NCCC=O C18170 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.4 CC(C)CCOC=O C12293 [1,1,0,0,0,0|0,0,0]=2 80 B7R0.4 CC(C)CCON=O C07457 [1,1,0,0,0,0|1,0,0]=3 81 B7R0.4 CCCCCC(=O)O C01585 [1,1,0,0,0,0|2,0,0]=4 82 B7R0.4 CCCCCC(C)=O C08380 [1,1,0,0,0,0|1,0,0]=3 83 B7R0.4 CCCCOC(C)=O C12304 [1,1,0,0,0,0|0,0,0]=2 84 B7R0.4 CNCCCC(=O)O C15987 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.4 NCCCCC(=O)O C00431 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.4 NCCCCC(N)=O C00990 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.4 O=C(O)CCCCO C02804 [1,1,0,0,0,0|2,0,0]=4 88 B7R0.4 [*]CCCCC(=O)[O-] C03129 [1,1,0,0,0,0|2,0,0]=4 89 B7R0.5 CCCC(=O)C(=O)O C06255 [1,1,0,0,0,0|2,0,0]=4 90 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.5 CCC[C@H](N)C(=O)O C01826 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.9 CC(C)(O)CC(=O)O C20827 [0,1,0,0,1,0|1,0,0]=3 93 B7R0.9 CC(C)OP(C)(=O)F C11764 [0,1,0,0,1,0|1,0,0]=3 94 B7R0.9 C[As+](C)(C)CC(=O)[O-] C19331 [0,1,0,0,1,0|2,0,0]=4 95 B7R0.9 C[N+](C)(C)CC(=O)[O-] C00719 [0,1,0,0,1,0|2,0,0]=4 96 B7R0.16 CC(C)C(=O)C(=O)O C00141 [0,1,0,0,1,0|1,0,1]=4 97 B7R0.16 CC(C)C(N)C(=O)O C16436 [0,1,0,0,1,0|1,0,0]=3 98 B7R0.16 CC(C)[C@@H](N)C(=O)O C06417 [0,1,0,0,1,0|1,0,0]=3 99 B7R0.16 CC(C)[C@H](N)C(=O)O C00183 [0,1,0,0,1,0|1,0,0]=3 100 B7R0.16 CC(O)C(O)C(N)=O C11108 [0,1,0,0,1,0|2,0,0]=4 101 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O C12317 [0,1,0,0,1,0|2,0,0]=4 102 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O C00188 [0,1,0,0,1,0|2,0,0]=4 103 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O C00820 [0,1,0,0,1,0|2,0,0]=4 104 B7R0.16 C[C@H](O)[C@H](N)C(=O)O C05519 [0,1,0,0,1,0|2,0,0]=4 105 B9R0.56 CC(=O)OCC[N+](C)(C)C C01996 [0,1,0,0,0,1|1,0,0]=3 106 B9R0.56 CC(=O)OCC[N+](C)(C)C C08201 [0,1,0,0,0,1|1,0,0]=3 107 B9R0.56 [*]C(=O)OCC[N+](C)(C)C C01777 [0,1,0,0,0,1|2,0,0]=4 108 B9R0.24 CNC(=O)O\N=C(/C)SC C11196 [0,2,0,0,0,0|1,0,1]=4 109 B7R1.3 O=C1C=CCCC1 C02395 [1,0,0,1,0,0|1,0,1]=4 110 B7R1.3 O=C1CCCCC1 C00414 [1,0,0,1,0,0|1,0,0]=3 111 B7R1.3 O=C1CCCCO1 C02240 [1,0,0,1,0,0|0,0,0]=2 112 B7R1.14 O=S1(=O)CCCO1 C19296 [1,0,0,1,0,0|2,0,0]=4 113 B9R1.125 CCC1(C)COC(=O)C1 C13717 [0,1,0,1,0,0|0,0,0]=2 114 B9R1.138 CC1(C)COC(=O)C1=O C01125 [0,1,0,1,0,0|0,0,1]=3 115 B9R1.138 CC1(C)COC(=O)[C@@H]1O C01012 [0,1,0,1,0,0|0,0,0]=2 116 B5R0.5 CC(=O)C(C)=O C00741 [0,0,0,0,2,0|1,0,1]=4 117 B5R0.5 CC(=O)C(C)O C00466 [0,0,0,0,2,0|1,0,0]=3 118 B5R0.5 CC(=O)N(C)C C20339 [0,0,0,0,2,0|1,0,0]=3 119 B5R0.5 CC(=O)[C@@H](C)O C00810 [0,0,0,0,2,0|1,0,0]=3 120 B5R0.5 CC(=O)[C@H](C)O C01769 [0,0,0,0,2,0|1,0,0]=3 121 B5R0.5 CC(C)C(=O)O C02632 [0,0,0,0,2,0|1,0,0]=3 122 B5R0.5 CC(C)[N+](=O)[O-] C02116 [0,0,0,0,2,0|2,0,0]=4 123 B5R0.5 CC(N)C(=O)O C01401 [0,0,0,0,2,0|2,0,0]=4 124 B5R0.5 CC(O)C(=O)O C01432 [0,0,0,0,2,0|2,0,0]=4 125 B5R0.5 CN(C)C(=O)Cl C19175 [0,0,0,0,2,0|2,0,0]=4 126 B5R0.5 C[C@@H](N)C(=O)O C00133 [0,0,0,0,2,0|2,0,0]=4 127 B5R0.5 C[C@@H](O)C(=O)O C00256 [0,0,0,0,2,0|2,0,0]=4 128 B5R0.5 C[C@H](Cl)C(=O)O C20608 [0,0,0,0,2,0|2,0,0]=4 129 B5R0.5 C[C@H](N)C(=O)O C00041 [0,0,0,0,2,0|2,0,0]=4 130 B5R0.5 C[C@H](O)C(=O)O C00186 [0,0,0,0,2,0|2,0,0]=4 131 B5R0.5 [*]C(C)C(=O)O C06389 [0,0,0,0,2,0|2,0,0]=4