0 B6R0.2 C=C(C)CC(C)C D89820 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(=O)\C=C(\C)[O-] D91257 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 CC(=O)\C=C(\C)[O-] D91267 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.2 CC(=O)\C=C(\C)[O-] D91273 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.2 CC(=O)\C=C(\C)[O-] H10081 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.2 CC(=O)\C=C(\C)[O-] H10704 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.2 CC(C)=CC(C)C T71140 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 CC(C)CC(C)C D89716 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.2 CC(C)C[C@H](C)N N12044 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.2 CC(C)C[C@H](C)O D97159 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.2 CC(C)C[C@H](C)O D97160 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.2 CC(C)OC(=O)Cl D97724 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.2 CC(I)=CC(=O)O E72300 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.2 CN(C)NC(N)=O D90233 [0,0,0,0,0,0|1,0,0]=1 14 B6R0.2 NC(=O)CC(N)=S F20869 [0,0,0,0,0,0|3,0,0]=3 15 B6R0.2 O=C(Cl)CC(=O)Cl D91396 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 C#CCC(C)C D91298 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 C#CCN(C)C AT19964 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.1 C=COC(C)C 28748 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.1 CC(=O)CCN 89829 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.1 CC(C)CCCl D89213 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CC(C)CCI D91070 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 CC(C)CCN D91075 [1,0,0,0,0,0|1,0,1]=3 23 B5R0.1 CC(C)CCS D91090 [1,0,0,0,0,0|1,1,1]=4 24 B5R0.1 CCNC(=N)N C11147 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 CCNC(N)=S D86340 [1,0,0,0,0,0|2,1,0]=4 26 B5R0.1 CN(C)CC=O D82969 [1,0,0,0,0,0|0,0,0]=1 27 B5R0.1 CN(C)CC=O D87734 [1,0,0,0,0,0|0,0,0]=1 28 B5R0.1 CN(C)CCCl D88148 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 CN(C)CCO A11060 [1,0,0,0,0,0|0,0,2]=3 30 B5R0.1 CNOC(C)=O T70513 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.1 COC[C@H](C)N 88101 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 C[C@H](O)CCN C80087 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 C\C=C\C(C)C D91327 [1,0,0,0,0,0|2,0,1]=4 34 B5R0.1 C\C=C\C(N)=O D89245 [1,0,0,0,0,0|1,0,1]=3 35 B5R0.1 NC(=O)CCCl S12033 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.1 NOCC(=O)O AT14480 [1,0,0,0,0,0|3,0,0]=4 37 B7R0.2 CC[C@H](C)OC(=O)Cl F11295 [0,1,0,0,0,0|3,0,0]=4 38 B7R0.2 CN(C=O)CC(=O)O AC6048 [0,1,0,0,0,0|1,0,1]=3 39 B7R0.2 C\C(CC(C)C)=N\O D91365 [0,1,0,0,0,0|2,0,1]=4 40 B7R0.9 C=C(C)CC(C)(C)C D92377 [0,1,0,0,0,0|3,0,0]=4 41 B7R0.9 CC(C)(N)CC(=O)O 23715 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.9 CC(C)(O)CC(=O)[O-] D90975 [0,1,0,0,0,0|2,0,0]=3 43 B7R0.9 CN(C)C[B-](F)(F)F F30175 [0,1,0,0,0,0|3,0,0]=4 44 B7R0.9 CS(=O)(=O)CC(N)=O AC6569 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.16 CC(C)[C@H](Cl)C(=O)O C15445 [0,1,0,0,0,0|2,0,0]=3 46 B7R0.16 CC(C)[C@H]([15NH2])C(=O)O 41398 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O I10653 [0,1,0,0,0,0|2,0,0]=3 48 B7R1.2 CC1=CC(=O)NO1 S10286 [0,0,0,1,0,0|2,0,1]=4 49 B7R1.2 CC1=CC(=O)OC1 C16080 [0,0,0,1,0,0|2,0,1]=4 50 B7R1.2 CN1C=NC(N)=C1 AT15331 [0,0,0,1,0,0|1,0,2]=4 51 B7R1.12 CC1CC1C(=O)Cl 79530 [0,0,0,1,0,0|2,0,0]=3 52 B7R1.12 CC1CC1C(=O)O 79585 [0,0,0,1,0,0|2,0,0]=3 53 B7R1.12 CC1CC1C(N)=O CS1530 [0,0,0,1,0,0|1,0,0]=2 54 B7R1.20 NC(=O)NC1CC1 D73868 [0,0,0,1,0,0|2,0,0]=3 55 B5R0.5 C=C(C)C(=O)[O-] D91355 [0,0,0,0,1,0|2,0,1]=4 56 B5R0.5 C=C(C)C(C)=O D87596 [0,0,0,0,1,0|2,0,1]=4 57 B5R0.5 C=C(C)C(C)C D89792 [0,0,0,0,1,0|3,0,0]=4 58 B5R0.5 CC(=O)[C@H](C)O D93492 [0,0,0,0,1,0|3,0,0]=4 59 B5R0.5 CC(C)=C(C)C D89701 [0,0,0,0,1,0|3,0,0]=4 60 B5R0.5 CC(C)C(=O)Br D91083 [0,0,0,0,1,0|2,0,0]=3 61 B5R0.5 CN(C)C(=S)S D89709 [0,0,0,0,1,0|1,1,0]=3 62 B5R0.5 CN(C)P(Cl)Cl D90162 [0,0,0,0,1,0|3,0,0]=4 63 B5R0.5 C[C@H](N)C(N)=O FD21068 [0,0,0,0,1,0|2,0,0]=3 64 B5R0.5 C[C@H](O)C(N)=O D91225 [0,0,0,0,1,0|2,0,0]=3 65 B7R0.6 CC(=O)COC(C)=O D88372 [0,0,0,0,0,1|3,0,0]=4 66 B7R0.6 CC(=O)\C=C\C(C)C D91593 [0,0,0,0,0,1|2,0,1]=4 67 B7R0.6 CC(=O)\C=C\N(C)C S11427 [0,0,0,0,0,1|1,0,1]=3 68 B7R0.6 CC(C)=CCC(C)C D89989 [0,0,0,0,0,1|3,0,0]=4 69 B7R0.6 CC(C)=NNC(N)=S D88204 [0,0,0,0,0,1|2,1,0]=4 70 B7R0.6 CC(C)CCC(=O)Cl D91586 [0,0,0,0,0,1|2,0,0]=3 71 B7R0.6 CC(C)CO[N+](=O)[O-] 35924 [0,0,0,0,0,1|3,0,0]=4 72 B7R0.6 CC(C)OCC(=O)O S10646 [0,0,0,0,0,1|2,0,0]=3 73 B7R0.6 NC(=O)CCC(=O)O H12054 [0,0,0,0,0,1|3,0,0]=4 74 B7R0.6 NC(=O)SCC(=O)O E72504 [0,0,0,0,0,1|3,0,0]=4 75 B4R0.1 C=C(C)CC D91286 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 CC(=O)CO S12357 [2,0,0,0,0,0|2,0,0]=4 77 B4R0.1 CC(=O)C[Hg+] C16200 [2,0,0,0,0,0|2,0,0]=4 78 B4R0.1 CC(C)CI H11266 [2,0,0,0,0,0|2,0,0]=4 79 B4R0.1 CC(C)CN D91216 [2,0,0,0,0,0|1,0,0]=3 80 B4R0.1 CCC(=O)Br D91967 [2,0,0,0,0,0|1,0,0]=3 81 B4R0.1 CC[C@H](C)N D86790 [2,0,0,0,0,0|1,0,1]=4 82 B4R0.1 CN(C)C#N D89796 [2,0,0,0,0,0|0,0,2]=4 83 B4R0.1 C[C@H](O)CN D91104 [2,0,0,0,0,0|2,0,0]=4 84 B4R0.1 N=C(N)CCl C11400 [2,0,0,0,0,0|2,0,0]=4 85 B4R0.1 NC(=O)CF A10407 [2,0,0,0,0,0|1,0,0]=3 86 B4R0.1 NNC(N)=S E72548 [2,0,0,0,0,0|1,1,0]=4 87 B4R0.1 O=C(O)CI H11974 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.1 O=C([O-])CO D90726 [2,0,0,0,0,0|2,0,0]=4 89 B4R0.2 CCCCN T70340 [2,0,0,0,0,0|1,0,1]=4 90 B4R0.2 CCCNN AC6659 [2,0,0,0,0,0|2,0,0]=4 91 B4R0.2 CCCON AC8673 [2,0,0,0,0,0|2,0,0]=4 92 B4R0.2 CNCC#N D91283 [2,0,0,0,0,0|0,0,2]=4 93 B4R0.2 CNCC#N D91284 [2,0,0,0,0,0|0,0,2]=4 94 B4R0.2 CSCCN F53618 [2,0,0,0,0,0|1,0,1]=4 95 B6R0.1 C=CC[C@@H](C)CC D91307 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.1 CCC\C(N)=N\O F10437 [1,1,0,0,0,0|1,0,1]=4 97 B6R0.1 CCNC(=O)CN C15442 [1,1,0,0,0,0|2,0,0]=4 98 B6R0.1 CCNC(=O)NC 81497 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.1 CCOC(=O)NO 74124 [1,1,0,0,0,0|2,0,0]=4 100 B6R0.1 CNC(=O)CCN AT18765 [1,1,0,0,0,0|2,0,0]=4 101 B6R0.1 COC(=O)CC=O D87670 [1,1,0,0,0,0|2,0,0]=4 102 B6R0.1 C[C@H](CO)CCN T71428 [1,1,0,0,0,0|1,0,1]=4 103 B6R0.3 CC[C@H](C)C(C)=O 29434 [1,1,0,0,0,0|2,0,0]=4 104 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [1,1,0,0,0,0|2,0,0]=4 105 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [1,1,0,0,0,0|2,0,0]=4 106 B6R0.3 CC[C@H](N)C(=O)O 25311 [1,1,0,0,0,0|2,0,0]=4 107 B6R0.3 CC[C@H](N)C(N)=O 51886 [1,1,0,0,0,0|1,0,0]=3 108 B6R0.3 CC[C@H](N)C(N)=O I10148 [1,1,0,0,0,0|1,0,0]=3 109 B6R0.3 CC[C@H](O)C(=O)[O-] D90908 [1,1,0,0,0,0|2,0,0]=4 110 B6R0.3 CC[C@H](S)C(C)=O D91570 [1,1,0,0,0,0|2,0,0]=4 111 B6R0.3 CN[C@@H](C)C(=O)O AT16587 [1,1,0,0,0,0|1,0,0]=3 112 B6R0.3 CN[C@@H](C)C(=O)O FD21048 [1,1,0,0,0,0|1,0,0]=3 113 B6R0.3 CS[C@@H](C)C(C)=O D91444 [1,1,0,0,0,0|2,0,0]=4 114 B6R0.4 C=CCCC(C)C D91308 [1,1,0,0,0,0|2,0,0]=4 115 B6R0.4 C=CCNC(N)=O D88233 [1,1,0,0,0,0|1,0,1]=4 116 B6R0.4 CC(C)NCCN D91135 [1,1,0,0,0,0|1,0,1]=4 117 B6R0.4 CC(C)OCCN AT12492 [1,1,0,0,0,0|1,0,1]=4 118 B6R0.4 CC(C)SCCN AT25564 [1,1,0,0,0,0|1,0,1]=4 119 B6R0.4 CCCCC(=O)Br D92781 [1,1,0,0,0,0|2,0,0]=4 120 B6R0.4 CN(C)CCC#N D89696 [1,1,0,0,0,0|0,0,2]=4 121 B6R0.4 CN(C)CCCBr D87723 [1,1,0,0,0,0|1,0,1]=4 122 B6R0.4 CN(C)CCCCl D77998 [1,1,0,0,0,0|1,0,1]=4 123 B6R0.4 CN(C)CCCN D90413 [1,1,0,0,0,0|0,0,1]=3 124 B6R0.4 CN(C)\C=C\C=O P20006 [1,1,0,0,0,0|0,0,1]=3 125 B6R0.4 CNCCC(C)C D72652 [1,1,0,0,0,0|1,0,1]=4 126 B6R0.4 CSCCC(=O)Cl D91387 [1,1,0,0,0,0|2,0,0]=4 127 B6R0.4 C\C=C\CC(C)C D91309 [1,1,0,0,0,0|2,0,0]=4 128 B6R0.4 C\C=N/NC(N)=O D88228 [1,1,0,0,0,0|1,0,1]=4 129 B6R0.4 NC(=O)NCCCl D89211 [1,1,0,0,0,0|2,0,0]=4 130 B6R0.5 C=CCC(C)(C)O F13463 [1,1,0,0,0,0|2,0,0]=4 131 B6R0.5 CC(C)(C)CCN F17089 [1,1,0,0,0,0|1,0,1]=4 132 B6R0.5 CC(C)(C)CCN W10831 [1,1,0,0,0,0|1,0,1]=4 133 B8R0.9 CC(=O)NC[C@@H](C)CN T70216 [0,1,0,0,0,1|2,0,0]=4 134 B8R0.9 CNC(=O)CNC(C)=O FD21634 [0,1,0,0,0,1|2,0,0]=4 135 B8R0.23 CC(C)CC(=O)C(=O)[O-] S10401 [0,1,0,0,0,1|2,0,0]=4 136 B8R0.23 CC(C)C[C@H](Cl)C(=O)O E72665 [0,1,0,0,0,1|2,0,0]=4 137 B8R0.23 CC(C)C[C@H](Cl)C(=O)O T70718 [0,1,0,0,0,1|2,0,0]=4 138 B8R0.23 CC(C)C[C@H](N)C(N)=O D75125 [0,1,0,0,0,1|1,0,0]=3 139 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21909 [0,1,0,0,0,1|1,0,0]=3 140 B8R0.23 CC(C)[C@@H](N)CC(=O)O F53429 [0,1,0,0,0,1|2,0,0]=4 141 B8R0.23 C[C@@H](CC(=O)O)N(C)C AT26641 [0,1,0,0,0,1|1,0,0]=3 142 B8R0.23 C[C@@H](CN(C)C)[N+](=O)[O-] C11692 [0,1,0,0,0,1|2,0,0]=4 143 B8R0.29 CC(C)(C)NCC(=O)Cl C16700 [0,1,0,0,0,1|2,0,0]=4 144 B8R0.2 COC(=O)[C@@H](Br)C(C)C 23267 [0,2,0,0,0,0|2,0,0]=4 145 B8R0.16 CCN(CC)CC(=O)O A50526 [0,2,0,0,0,0|1,0,0]=3 146 B8R0.16 CO\C(C=O)=C\N(C)C 25948 [0,2,0,0,0,0|1,0,1]=4 147 B8R0.19 COC(=O)CN(C)C=O F17500 [0,2,0,0,0,0|1,0,1]=4 148 B8R0.34 CN(C)CC(C)(C)C=O F20890 [0,2,0,0,0,0|1,0,1]=4 149 B6R1.2 O=C1CCCS1 W15445 [1,0,0,1,0,0|2,0,0]=4 150 B8R1.3 CN1CCC(=O)CC1 A51169 [0,0,0,1,0,1|1,0,0]=3 151 B8R1.77 CC1(C)O[C@@H]1C(=O)O AC5964 [0,0,0,1,0,1|2,0,0]=4 152 B8R1.1 CN1CC[C@H](CN)C1 P15271 [0,1,0,1,0,0|1,0,1]=4 153 B8R1.1 CN[C@H]1CCN(C)C1 P10055 [0,1,0,1,0,0|1,0,1]=4 154 B8R1.1 O=C1C[C@H](CO)CN1 D84364 [0,1,0,1,0,0|1,0,0]=3 155 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.18 CC1=CC(N)=NN1C C14787 [0,1,0,1,0,0|2,0,0]=4 157 B8R1.54 N[C@H](C(=O)O)C1CC1 A50290 [0,1,0,1,0,0|2,0,0]=4 158 B8R0.28 CC(=O)CCOC(C)C D91116 [0,0,0,0,0,2|2,0,0]=4 159 B8R0.28 CC(C)CCCC(=O)O D91448 [0,0,0,0,0,2|2,0,0]=4 160 B8R0.28 CN(C)C\C=C\C(=O)O F10370 [0,0,0,0,0,2|1,0,0]=3