0 B6R0.6 C#CCCCCN D76652 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.6 C#CCNCCO AT20718 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.6 C#CCSCCN AT19952 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.6 C#CCSCCO AT19948 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.6 C=CCCCC=C T72268 [0,0,0,0,0,0|1,0,3]=4 5 B6R0.6 C=CCSCCN AT25545 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.6 CCNCCSC AT25567 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.6 CCOCCNN AC6859 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.6 CCOCCON AT14482 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.6 CNCCCC#N AB10346 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.6 CNCCCOC F15969 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.6 COCCCC#N C77649 [0,0,0,0,0,0|2,0,1]=3 12 B6R0.6 COCCCCN C77605 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.6 COCCCON AT14486 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.6 COCCN=C=O D87777 [0,0,0,0,0,0|2,0,2]=4 15 B6R0.6 CSCCN=C=S AT25553 [0,0,0,0,0,0|2,1,1]=4 16 B6R0.6 C\C=C/CCCCl T71143 [0,0,0,0,0,0|1,0,2]=3 17 B6R0.6 ClCCNCCCl AB10357 [0,0,0,0,0,0|3,0,0]=3 18 B6R0.6 N#CCCCCN AC2033 [0,0,0,0,0,0|2,0,1]=3 19 B6R0.6 NCCOCCF AT12496 [0,0,0,0,0,0|3,0,0]=3 20 B6R0.6 NCCSCCO AT25550 [0,0,0,0,0,0|2,0,0]=2 21 B6R0.6 O=CNCCCO AC9004 [0,0,0,0,0,0|2,0,1]=3 22 B6R0.6 OCCNCCO AB10274 [0,0,0,0,0,0|2,0,0]=2 23 B6R0.6 OCCOCCI C77657 [0,0,0,0,0,0|2,0,0]=2 24 B6R0.6 [2H]OCCCCC D99155 [0,0,0,0,0,0|2,0,0]=2 25 B6R0.6 [N-]=[N+]=NCCCN F19638 [0,0,0,0,0,0|4,0,0]=4 26 B5R0.2 C#CCCOC AC9661 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.2 C#CCNCC AT19974 [1,0,0,0,0,0|1,0,2]=4 28 B5R0.2 CC#CCNC AT19972 [1,0,0,0,0,0|1,0,2]=4 29 B5R0.2 CCCC#CI T71796 [1,0,0,0,0,0|1,0,2]=4 30 B5R0.2 CCCCNN AC6660 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.2 CCCCNO AT14838 [1,0,0,0,0,0|1,0,0]=2 32 B5R0.2 CCCNOC AT24927 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.2 CNCCSC D87904 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.2 COCCNN AC7088 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.2 CONCCO AT24903 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.2 C\C=C\CCN AT22492 [1,0,0,0,0,0|1,0,2]=4 37 B5R0.2 N#CCCCN N13271 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.2 NCC#CCO AT19985 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.2 NCCCNN W10659 [1,0,0,0,0,0|3,0,0]=4 40 B5R0.2 NCCCNO AT14843 [1,0,0,0,0,0|2,0,0]=3 41 B5R0.2 NNCCCO W10664 [1,0,0,0,0,0|2,0,0]=3 42 B5R0.2 NOCCCO P16653 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.2 [2H]OCCCC D98922 [1,0,0,0,0,0|2,0,0]=3 44 B7R0.1 C#CCCCCC#N T71832 [0,1,0,0,0,0|1,0,2]=4 45 B7R0.1 C#CCNCCCN AT19978 [0,1,0,0,0,0|1,0,2]=4 46 B7R0.1 C#CCOCCNC AT20730 [0,1,0,0,0,0|2,0,1]=4 47 B7R0.1 C#CCOCCON C70682 [0,1,0,0,0,0|1,0,2]=4 48 B7R0.1 C=CCCCCCCl I11994 [0,1,0,0,0,0|1,0,1]=3 49 B7R0.1 C=CCCCCCO F14745 [0,1,0,0,0,0|0,0,1]=2 50 B7R0.1 C=CC\C=C\CCC T72633 [0,1,0,0,0,0|1,0,2]=4 51 B7R0.1 CNCCCCCO AT11157 [0,1,0,0,0,0|0,0,0]=1 52 B7R0.1 CNCCCCCO AT11158 [0,1,0,0,0,0|0,0,0]=1 53 B7R0.1 COCCNCCO AT12488 [0,1,0,0,0,0|1,0,0]=2 54 B7R0.1 COCCOCCN F50617 [0,1,0,0,0,0|2,0,0]=3 55 B7R0.1 COCCOCCS AT10124 [0,1,0,0,0,0|1,1,0]=3 56 B7R0.1 C\C=C/CCCCC T72919 [0,1,0,0,0,0|1,0,1]=3 57 B7R0.1 ClCCSSCCCl AT21151 [0,1,0,0,0,0|3,0,0]=4 58 B7R0.1 NCCSCCCO AT25557 [0,1,0,0,0,0|1,0,0]=2 59 B7R0.1 NCCSSCCN AT21144 [0,1,0,0,0,0|3,0,0]=4 60 B7R0.1 O=CCCCCCCl 24359 [0,1,0,0,0,0|0,0,2]=3 61 B7R0.1 OCCCCCCI AT14272 [0,1,0,0,0,0|0,0,0]=1 62 B7R0.1 OCCCNCCO FD7298 [0,1,0,0,0,0|1,0,0]=2 63 B7R0.1 OCC\C=C\CCO AT19969 [0,1,0,0,0,0|0,0,2]=3 64 B7R0.3 CC#CC[C@@H](O)CC T72024 [0,1,0,0,0,0|1,0,2]=4 65 B7R0.3 CC#CC[C@H](N)CO D75108 [0,1,0,0,0,0|0,0,2]=3 66 B7R0.3 CCCC[C@H](N)CO D75114 [0,1,0,0,0,0|0,0,0]=1 67 B7R0.3 CCCC[C@H](N)CO H10583 [0,1,0,0,0,0|0,0,0]=1 68 B7R0.3 CCCNC(=O)CN C78397 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.3 CCSC[C@H](C)NN D88052 [0,1,0,0,0,0|3,0,0]=4 70 B7R0.3 CC[C@H](O)CCC#N F51112 [0,1,0,0,0,0|1,0,1]=3 71 B7R0.3 CNC(=O)NCCO AT23083 [0,1,0,0,0,0|2,0,1]=4 72 B7R0.3 CNC(=O)OCCO AT13707 [0,1,0,0,0,0|2,0,1]=4 73 B7R0.3 COC(=N)CCCCl C76486 [0,1,0,0,0,0|2,0,1]=4 74 B7R0.3 COC(=O)CCCN 32601 [0,1,0,0,0,0|2,0,1]=4 75 B7R0.3 C[C@@H](CCCO)NN D88053 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [0,1,0,0,0,0|1,0,2]=4 77 B7R0.4 CC(=O)NCCCN AR2174 [0,1,0,0,0,0|2,0,1]=4 78 B7R0.4 CC(C)CSCCN AT25570 [0,1,0,0,0,0|2,0,0]=3 79 B7R0.4 CC(C)OCCON AT14483 [0,1,0,0,0,0|3,0,0]=4 80 B7R0.4 CCCCCC(N)=S W19000 [0,1,0,0,0,0|0,1,1]=3 81 B7R0.4 CCNCCC(N)=O A11725 [0,1,0,0,0,0|1,0,2]=4 82 B7R0.4 CC\C=C/CC(=O)O F18341 [0,1,0,0,0,0|0,0,3]=4 83 B7R0.4 CN(C)CCCCN V10255 [0,1,0,0,0,0|2,0,0]=3 84 B7R0.4 CNCCCC(N)=O AB11605 [0,1,0,0,0,0|1,0,2]=4 85 B7R0.4 COCCC[N+](=O)[O-] E70181 [0,1,0,0,0,0|2,0,1]=4 86 B7R0.4 C[S@](=O)CCCCN 13216 [0,1,0,0,0,0|2,0,0]=3 87 B7R0.4 FC(F)COCCCl AT25481 [0,1,0,0,0,0|3,0,0]=4 88 B7R0.4 NC(=O)CCCCBr AC9465 [0,1,0,0,0,0|1,0,2]=4 89 B7R0.4 NC(=O)CCCCCl AC5718 [0,1,0,0,0,0|1,0,2]=4 90 B7R0.4 NCCCCC(N)=O AC3685 [0,1,0,0,0,0|1,0,2]=4 91 B7R0.4 NCCOCC(F)F AT25482 [0,1,0,0,0,0|3,0,0]=4 92 B7R0.4 NCCSCC(=O)O AT25571 [0,1,0,0,0,0|2,0,1]=4 93 B7R0.4 NCCSCC(F)F AT25560 [0,1,0,0,0,0|3,0,0]=4 94 B7R0.4 OCCCOC(F)F 89959 [0,1,0,0,0,0|2,0,0]=3 95 B7R0.4 OCCNCC(F)F AT25468 [0,1,0,0,0,0|2,0,0]=3 96 B7R0.7 CCC[C@H](N)CCO N15481 [0,1,0,0,0,0|0,0,0]=1 97 B7R0.7 CCC[C@H](N)CCO N15482 [0,1,0,0,0,0|0,0,0]=1 98 B7R0.7 CCOC(=O)CCN F19878 [0,1,0,0,0,0|2,0,1]=4 99 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,1,0,0,0,0|1,0,2]=4 100 B7R0.7 COCC(Br)COC D74902 [0,1,0,0,0,0|3,0,0]=4 101 B7R0.7 COCC(N)COC AT12494 [0,1,0,0,0,0|3,0,0]=4 102 B7R0.7 O=C(CCBr)CCBr 52047 [0,1,0,0,0,0|2,0,1]=4 103 B7R1.1 C#C[C@@H]1CCCN1 P11309 [0,0,0,1,0,0|1,0,2]=4 104 B7R1.1 C#C[C@@H]1CCCN1 P12571 [0,0,0,1,0,0|1,0,2]=4 105 B7R1.1 C#C[C@@H]1CCCN1 P12581 [0,0,0,1,0,0|1,0,2]=4 106 B7R1.1 C#C[C@@H]1CCCN1 P15993 [0,0,0,1,0,0|1,0,2]=4 107 B7R1.1 CCC1CCCC1 T71889 [0,0,0,1,0,0|1,0,0]=2 108 B7R1.1 CC[C@H]1CCCN1 N12693 [0,0,0,1,0,0|1,0,0]=2 109 B7R1.1 CN[C@H]1CCNC1 C14692 [0,0,0,1,0,0|3,0,0]=4 110 B7R1.1 CN[C@H]1CCOC1 P13110 [0,0,0,1,0,0|3,0,0]=4 111 B7R1.1 CN[C@H]1CCOC1 P13111 [0,0,0,1,0,0|3,0,0]=4 112 B7R1.1 CN[C@H]1CCSC1 D72867 [0,0,0,1,0,0|3,0,0]=4 113 B7R1.1 ClC[C@H]1CCCN1 87778 [0,0,0,1,0,0|2,0,0]=3 114 B7R1.1 ClC[C@H]1CCCN1 D76474 [0,0,0,1,0,0|2,0,0]=3 115 B7R1.1 ClC[C@H]1CCOC1 N12624 [0,0,0,1,0,0|2,0,0]=3 116 B7R1.1 FC[C@H]1CCCN1 AT24807 [0,0,0,1,0,0|2,0,0]=3 117 B7R1.1 FC[C@H]1CCCN1 P12668 [0,0,0,1,0,0|2,0,0]=3 118 B7R1.1 N#C[C@@H]1CCCN1 74927 [0,0,0,1,0,0|2,0,1]=4 119 B7R1.1 N#C[C@@H]1CCCN1 C16310 [0,0,0,1,0,0|2,0,1]=4 120 B7R1.1 N#C[C@H]1CCNC1 P10379 [0,0,0,1,0,0|2,0,1]=4 121 B7R1.1 NC[C@H]1CCCN1 C16283 [0,0,0,1,0,0|2,0,0]=3 122 B7R1.1 NC[C@H]1CCCN1 FD10638 [0,0,0,1,0,0|2,0,0]=3 123 B7R1.1 NC[C@H]1CCCN1 S10708 [0,0,0,1,0,0|2,0,0]=3 124 B7R1.1 NC[C@H]1CCOC1 68889 [0,0,0,1,0,0|2,0,0]=3 125 B7R1.1 NN[C@H]1CCOC1 91992 [0,0,0,1,0,0|3,0,0]=4 126 B7R1.1 NN[C@H]1CCOC1 C93321 [0,0,0,1,0,0|3,0,0]=4 127 B7R1.1 NN[C@H]1CCOC1 F15303 [0,0,0,1,0,0|3,0,0]=4 128 B7R1.1 NOC1CCCC1 97656 [0,0,0,1,0,0|2,0,0]=3 129 B7R1.1 OC[C@H]1CCCN1 11147 [0,0,0,1,0,0|1,0,0]=2 130 B7R1.1 ONC1CCCC1 33366 [0,0,0,1,0,0|1,0,0]=2 131 B7R1.1 ONC1CCCC1 33756 [0,0,0,1,0,0|1,0,0]=2 132 B7R1.3 Br[C@H]1CCCNC1 C14028 [0,0,0,1,0,0|2,0,0]=3 133 B7R1.3 C=C1CCCNC1 W15931 [0,0,0,1,0,0|2,0,1]=4 134 B7R1.3 C=C1CCNCC1 33821 [0,0,0,1,0,0|2,0,1]=4 135 B7R1.3 CC1=CCOCC1 F17726 [0,0,0,1,0,0|2,0,1]=4 136 B7R1.3 C[C@H]1CCCCN1 N14212 [0,0,0,1,0,0|1,0,0]=2 137 B7R1.3 C[C@H]1CCCNC1 F14484 [0,0,0,1,0,0|2,0,0]=3 138 B7R1.3 C[C@H]1CNCCS1 AT10751 [0,0,0,1,0,0|1,1,0]=3 139 B7R1.3 C[C@H]1CNCCS1 AT25278 [0,0,0,1,0,0|1,1,0]=3 140 B7R1.3 C[C@H]1CSCCN1 AT10756 [0,0,0,1,0,0|2,0,0]=3 141 B7R1.3 C[C@H]1CSCCN1 AT10759 [0,0,0,1,0,0|2,0,0]=3 142 B7R1.3 ClC1=CCCCC1 FD10699 [0,0,0,1,0,0|1,0,2]=4 143 B7R1.3 NN1CCNCC1 I10257 [0,0,0,1,0,0|3,0,0]=4 144 B7R1.3 NN1CCNCC1 P19252 [0,0,0,1,0,0|3,0,0]=4 145 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [0,0,0,1,0,0|1,0,2]=4 146 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [0,0,0,1,0,0|1,0,2]=4 147 B7R1.3 N[C@H]1CCCOC1 F31015 [0,0,0,1,0,0|2,0,0]=3 148 B7R1.3 N[C@H]1CCCOC1 P11042 [0,0,0,1,0,0|2,0,0]=3 149 B7R1.3 O=S1CCOCC1 A51207 [0,0,0,1,0,0|2,0,1]=4 150 B7R1.3 S=C1CCCCC1 N16924 [0,0,0,1,0,0|0,1,1]=3 151 B7R1.4 CC1CNCC1O 72148 [0,0,0,1,0,0|1,0,0]=2 152 B7R1.4 CC1CNCC1O AT22587 [0,0,0,1,0,0|1,0,0]=2 153 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,0,0,1,0,0|1,0,0]=2 154 B7R1.4 C[C@@H]1CNC[C@@H]1N AT23641 [0,0,0,1,0,0|2,0,0]=3 155 B7R1.4 C[C@@H]1CNC[C@@H]1N F13020 [0,0,0,1,0,0|2,0,0]=3 156 B7R1.4 C[C@@H]1CNC[C@@H]1N F13021 [0,0,0,1,0,0|2,0,0]=3 157 B7R1.4 C[C@H]1CCNC1=O C74322 [0,0,0,1,0,0|1,0,2]=4 158 B7R1.4 C[C@H]1CNCC1=O F13737 [0,0,0,1,0,0|1,0,2]=4 159 B7R1.4 C[C@H]1COCC1=O AT13358 [0,0,0,1,0,0|1,0,2]=4 160 B7R1.4 F[C@H]1CNC[C@H]1F AT14980 [0,0,0,1,0,0|3,0,0]=4 161 B7R1.4 NC1CCCC1N 77840 [0,0,0,1,0,0|2,0,0]=3 162 B7R1.4 NC1COCC1O F19779 [0,0,0,1,0,0|2,0,0]=3 163 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,0,0,1,0,0|1,0,0]=2 164 B7R1.4 N[C@@H]1COC[C@@H]1O F53614 [0,0,0,1,0,0|2,0,0]=3 165 B7R1.4 N[C@@H]1COC[C@@H]1O P17902 [0,0,0,1,0,0|2,0,0]=3 166 B7R1.4 N[C@H]1COC[C@@H]1O P17884 [0,0,0,1,0,0|2,0,0]=3 167 B7R1.4 OC1COCC1Br AC8201 [0,0,0,1,0,0|2,0,0]=3 168 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,0,0,1,0,0|1,0,0]=2 169 B7R1.4 O[C@H]1CNC[C@@H]1F P15635 [0,0,0,1,0,0|2,0,0]=3 170 B7R1.4 O[C@H]1CNC[C@@H]1O AT22802 [0,0,0,1,0,0|2,0,0]=3 171 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [0,0,0,1,0,0|0,0,2]=3 172 B7R1.6 CCNC1COC1 F51700 [0,0,0,1,0,0|3,0,0]=4 173 B7R1.6 ICCC1COC1 AC4775 [0,0,0,1,0,0|2,0,0]=3 174 B7R1.6 N#CCC1CNC1 P11732 [0,0,0,1,0,0|2,0,1]=4 175 B7R1.6 NCCN1CCC1 F30399 [0,0,0,1,0,0|2,0,0]=3 176 B7R1.6 NNCC1CCC1 D87549 [0,0,0,1,0,0|2,0,0]=3 177 B7R1.6 OCC[C@H]1CCN1 D76473 [0,0,0,1,0,0|1,0,0]=2 178 B7R1.6 OCC[C@H]1CCN1 F50335 [0,0,0,1,0,0|1,0,0]=2 179 B7R1.7 NCCOC1CC1 AT11523 [0,0,0,1,0,0|2,0,0]=3 180 B7R1.7 OCCNC1CC1 AT25786 [0,0,0,1,0,0|1,0,0]=2 181 B7R1.8 CN1CC[C@@H]1CN P13167 [0,0,0,1,0,0|2,0,0]=3 182 B7R1.8 CN1CC[C@@H]1CN P13169 [0,0,0,1,0,0|2,0,0]=3 183 B7R1.8 CN1CC[C@@H]1CN P15774 [0,0,0,1,0,0|2,0,0]=3 184 B7R1.8 CN1CC[C@@H]1CN P15856 [0,0,0,1,0,0|2,0,0]=3 185 B7R1.8 OC[C@H]1CC[C@@H]1O D79582 [0,0,0,1,0,0|1,0,0]=2 186 B7R1.9 NC[C@@H]1C[C@@H]1CO AT20747 [0,0,0,1,0,0|1,0,0]=2 187 B7R1.9 OC[C@H]1C[C@@H]1CO AT12391 [0,0,0,1,0,0|1,0,0]=2 188 B7R1.24 C1=CCCNCC1 C13802 [0,0,0,1,0,0|1,0,2]=4 189 B7R1.24 C1CCCNCC1 D77224 [0,0,0,1,0,0|1,0,0]=2 190 B7R1.24 C1CCNNCC1 AB9014 [0,0,0,1,0,0|2,0,0]=3 191 B7R1.24 C1CNCCSC1 W16417 [0,0,0,1,0,0|1,1,0]=3 192 B4R0.2 CCNCC T70517 [2,0,0,0,0,0|1,0,0]=3 193 B4R0.2 CNCCS AT25552 [2,0,0,0,0,0|1,1,0]=4 194 B4R0.2 COCCS AT13674 [2,0,0,0,0,0|1,1,0]=4 195 B4R0.2 NCCCI AC8002 [2,0,0,0,0,0|2,0,0]=4 196 B4R0.2 NCCCN T70141 [2,0,0,0,0,0|2,0,0]=4 197 B4R0.2 NCCCN T70477 [2,0,0,0,0,0|2,0,0]=4 198 B4R0.2 NCCNO AT14839 [2,0,0,0,0,0|2,0,0]=4 199 B4R0.2 [2H]OCCC D99167 [2,0,0,0,0,0|2,0,0]=4 200 B6R0.1 C=CC[C@H](N)CO N11070 [1,1,0,0,0,0|0,0,2]=4 201 B6R0.1 C=CC[C@H](N)CO N11385 [1,1,0,0,0,0|0,0,2]=4 202 B6R0.1 C=CC[C@H](N)CO N15485 [1,1,0,0,0,0|0,0,2]=4 203 B6R0.1 C=C[C@@H](C)CCC T72328 [1,1,0,0,0,0|0,0,2]=4 204 B6R0.1 CCC[C@H](C)CBr S11885 [1,1,0,0,0,0|1,0,0]=3 205 B6R0.1 CC[C@H](N)CCO AT22371 [1,1,0,0,0,0|0,0,0]=2 206 B6R0.1 CC[C@H](N)COC D87652 [1,1,0,0,0,0|1,0,0]=3 207 B6R0.1 CC[C@H](N)COC D87653 [1,1,0,0,0,0|1,0,0]=3 208 B6R0.1 CC[C@H](O)CC#N A50899 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.1 CNC[C@@H](C)CN T70175 [1,1,0,0,0,0|2,0,0]=4 210 B6R0.1 CNC[C@H](O)CO 56523 [1,1,0,0,0,0|1,0,0]=3 211 B6R0.1 CNC[C@H](O)CO 56531 [1,1,0,0,0,0|1,0,0]=3 212 B6R0.1 COC[C@@H](C)CO O10176 [1,1,0,0,0,0|1,0,0]=3 213 B6R0.1 COC[C@@H](N)CO 91276 [1,1,0,0,0,0|1,0,0]=3 214 B6R0.1 COC[C@@H](N)CO 91277 [1,1,0,0,0,0|1,0,0]=3 215 B6R0.1 COC[C@@H](N)CO C90595 [1,1,0,0,0,0|1,0,0]=3 216 B6R0.1 COC[C@@H](O)CN 94766 [1,1,0,0,0,0|2,0,0]=4 217 B6R0.1 COC[C@@H](O)CN 98632 [1,1,0,0,0,0|2,0,0]=4 218 B6R0.1 CSC[C@@H](N)CO 96818 [1,1,0,0,0,0|1,0,0]=3 219 B6R0.1 CSC[C@@H](N)CO 96819 [1,1,0,0,0,0|1,0,0]=3 220 B6R0.1 C[C@H](CN)CCO AT20757 [1,1,0,0,0,0|1,0,0]=3 221 B6R0.1 C[C@H](CO)CCO 96740 [1,1,0,0,0,0|1,0,0]=3 222 B6R0.1 NC[C@@H](N)CCO AT20759 [1,1,0,0,0,0|1,0,0]=3 223 B6R0.1 N[C@H](CO)CCO AB10001 [1,1,0,0,0,0|1,0,0]=3 224 B6R0.1 O[C@H](CCl)CCCl T70626 [1,1,0,0,0,0|2,0,0]=4 225 B6R0.4 C=C(C)CCCO 71061 [1,1,0,0,0,0|0,0,1]=3 226 B6R0.4 CC(C)CCNN AC3937 [1,1,0,0,0,0|2,0,0]=4 227 B6R0.4 CC(C)OCCS AT13760 [1,1,0,0,0,0|1,1,0]=4 228 B6R0.4 CCNCC(=O)O T72729 [1,1,0,0,0,0|1,0,1]=4 229 B6R0.4 CCNC[C@H](C)O 91070 [1,1,0,0,0,0|1,0,0]=3 230 B6R0.4 C[C@H](N)CCCO AT20758 [1,1,0,0,0,0|0,0,0]=2 231 B6R0.4 C[C@H](O)CCC#N F51113 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.4 C[C@H](O)CCCBr A11305 [1,1,0,0,0,0|1,0,0]=3 233 B6R0.4 C[C@H](O)CCCN AT20756 [1,1,0,0,0,0|1,0,0]=3 234 B6R0.4 NC(=O)CCCO AT20755 [1,1,0,0,0,0|1,0,1]=4 235 B6R0.4 NCCCC(=O)O T70552 [1,1,0,0,0,0|1,0,1]=4 236 B6R0.4 O=[N+]([O-])CCCO A12344 [1,1,0,0,0,0|2,0,0]=4 237 B6R0.4 [2H][C@H](Br)CCCC D99408 [1,1,0,0,0,0|1,0,0]=3 238 B8R0.1 CCCC[C@H](N)CCO D73273 [0,2,0,0,0,0|0,0,0]=2 239 B8R0.1 CCNC(=O)NCCO AT23087 [0,2,0,0,0,0|1,0,1]=4 240 B8R0.4 C=CCCNCCOC E72576 [0,2,0,0,0,0|0,0,2]=4 241 B8R0.4 CCC#CCCCCC T72039 [0,2,0,0,0,0|1,0,0]=3 242 B8R0.4 CNCCCCCCO AT11159 [0,2,0,0,0,0|0,0,0]=2 243 B8R0.4 COCCNCCCO FD7300 [0,2,0,0,0,0|0,0,0]=2 244 B8R0.4 ClCCCCCCCCl T71360 [0,2,0,0,0,0|1,0,0]=3 245 B8R0.4 NCCCCCCCO AT22494 [0,2,0,0,0,0|0,0,0]=2 246 B8R0.4 OCCCOCCCCl D84666 [0,2,0,0,0,0|0,0,0]=2 247 B8R0.6 C#CCOC[C@@H](O)CO C14643 [0,2,0,0,0,0|0,0,2]=4 248 B8R0.6 C#C[C@@H](O)CCCCC 51060 [0,2,0,0,0,0|0,0,0]=2 249 B8R0.6 C#C[C@@H](O)CCCCC T72294 [0,2,0,0,0,0|0,0,0]=2 250 B8R0.6 CC[C@H](C)CCCCO T72651 [0,2,0,0,0,0|0,0,0]=2 251 B8R0.6 N#C[C@@H](O)CCCCO AC4705 [0,2,0,0,0,0|0,0,1]=3 252 B8R0.7 CC(=O)NCCCCN S12336 [0,2,0,0,0,0|1,0,1]=4 253 B8R0.7 CCCCC#CC(=O)O T71801 [0,2,0,0,0,0|0,0,2]=4 254 B8R0.7 CCCCNCC(=O)O D87235 [0,2,0,0,0,0|0,0,1]=3 255 B8R0.7 CNCCCCN(C)C F51688 [0,2,0,0,0,0|2,0,0]=4 256 B8R0.7 NC(=O)CCCCCO AC6170 [0,2,0,0,0,0|0,0,1]=3 257 B8R0.7 O=C(O)CCOCCBr C70446 [0,2,0,0,0,0|1,0,1]=4 258 B8R0.7 O=C(O)CCOCCO C70447 [0,2,0,0,0,0|1,0,1]=4 259 B8R0.7 O=[N+]([O-])OCCCCO F10406 [0,2,0,0,0,0|2,0,0]=4 260 B8R0.7 OCCCCOC(F)F 89957 [0,2,0,0,0,0|1,0,0]=3 261 B8R0.7 OCCCOCC(F)F AT25477 [0,2,0,0,0,0|1,0,0]=3 262 B8R0.7 [2H][C@H](Br)CCCCCC D99523 [0,2,0,0,0,0|1,0,0]=3 263 B8R0.7 [2H][C@H](O)CCCCCC D99646 [0,2,0,0,0,0|0,0,0]=2 264 B8R0.3 CCCC(C)C(C)CC T71461 [0,2,0,0,0,0|1,0,0]=3 265 B8R0.3 CCCC(C)C(N)CO AT16873 [0,2,0,0,0,0|0,0,0]=2 266 B8R0.3 CCOC(=O)[C@@H](C)CO AB7220 [0,2,0,0,0,0|1,0,1]=4 267 B8R0.8 CCCCC(=O)[C@H](C)N D78735 [0,2,0,0,0,0|1,0,1]=4 268 B8R0.8 CCCC[C@H](C)C(C)C T70746 [0,2,0,0,0,0|1,0,0]=3 269 B8R0.8 CCCC[C@H](N)C(N)=O S11604 [0,2,0,0,0,0|0,0,2]=4 270 B8R0.8 CCOC[C@H](N)C(=O)O AT12801 [0,2,0,0,0,0|1,0,1]=4 271 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [0,2,0,0,0,0|1,0,1]=4 272 B8R0.9 CC(C)CC[C@H](N)CO AT16865 [0,2,0,0,0,0|0,0,0]=2 273 B8R0.9 CCC(C)CCC(C)N C14677 [0,2,0,0,0,0|1,0,0]=3 274 B8R0.11 CCN(CC)CCCCl O10993 [0,2,0,0,0,0|2,0,0]=4 275 B8R0.19 CC(CO)NC(C)CO O10556 [0,2,0,0,0,0|2,0,0]=4 276 B8R0.19 CCC(C)CC(N)CO AT16871 [0,2,0,0,0,0|0,0,0]=2 277 B8R0.19 O[C@H](CCl)C[C@H](O)CCl F18468 [0,2,0,0,0,0|2,0,0]=4 278 B8R0.25 C=CCCC(C)(C)CO 77893 [0,2,0,0,0,0|0,0,2]=4 279 B8R0.25 CCCCC(C)(C)C#N T71059 [0,2,0,0,0,0|1,0,1]=4 280 B8R0.25 CCCC[C@](C)(N)CO AT11270 [0,2,0,0,0,0|0,0,0]=2 281 B8R0.25 CNS(=O)(=O)CCCO AT20612 [0,2,0,0,0,0|2,0,0]=4 282 B8R0.5 CCCC(=O)CC(C)C T72726 [0,2,0,0,0,0|1,0,1]=4 283 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [0,2,0,0,0,0|0,0,1]=3 284 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [0,2,0,0,0,0|0,0,1]=3 285 B8R0.21 CC(C)(C)NCCCN AT13994 [0,2,0,0,0,0|2,0,0]=4 286 B8R0.21 CC(C)(C)NCCCN AT13995 [0,2,0,0,0,0|2,0,0]=4 287 B8R0.21 CC(C)(C)NCCCO W10522 [0,2,0,0,0,0|1,0,0]=3 288 B8R0.21 CC(C)(C)OCCCO AT13983 [0,2,0,0,0,0|1,0,0]=3 289 B8R0.21 CCNCCC(F)(F)F AT22544 [0,2,0,0,0,0|2,0,0]=4 290 B8R0.21 COCCCS(=O)(=O)O AC6285 [0,2,0,0,0,0|2,0,0]=4 291 B8R0.21 CS(=O)(=O)CCCCN AT13641 [0,2,0,0,0,0|2,0,0]=4 292 B8R0.21 OCCSCC(F)(F)F AT25499 [0,2,0,0,0,0|2,0,0]=4 293 B8R0.21 [2H]C([2H])(Br)CCCCC D99038 [0,2,0,0,0,0|1,0,0]=3 294 B8R0.21 [2H]C([2H])(O)CCCCC D99028 [0,2,0,0,0,0|0,0,0]=2 295 B8R0.21 [2H]C([2H])([2H])CCCCBr D98279 [0,2,0,0,0,0|2,0,0]=4 296 B8R0.28 C=C(C)CCCC(C)C T70747 [0,2,0,0,0,0|1,0,1]=4 297 B8R0.28 CC(C)CNCC(C)C A11894 [0,2,0,0,0,0|2,0,0]=4 298 B8R0.28 CN(C)CCCC(=O)O A11102 [0,2,0,0,0,0|1,0,1]=4 299 B8R0.22 CCC[C@H](CC)CNN AC5378 [0,2,0,0,0,0|2,0,0]=4 300 B8R0.22 O=NN(CCO)CCO T71599 [0,2,0,0,0,0|2,0,0]=4 301 B8R0.30 CC(C)(CCO)CCO AT18917 [0,2,0,0,0,0|1,0,0]=3 302 B8R0.30 OCCC(F)(F)CCO AT19977 [0,2,0,0,0,0|1,0,0]=3 303 B6R1.1 C1CCNCC1 S11730 [1,0,0,1,0,0|1,0,0]=3 304 B6R1.1 C1CCONC1 P10408 [1,0,0,1,0,0|1,0,0]=3 305 B6R1.1 C1CNCOC1 C72764 [1,0,0,1,0,0|1,0,0]=3 306 B6R1.2 C[C@H]1CCNC1 71655 [1,0,0,1,0,0|1,0,0]=3 307 B6R1.2 FC1CCCC1 T71800 [1,0,0,1,0,0|1,0,0]=3 308 B6R1.2 F[C@H]1CCNC1 FD10498 [1,0,0,1,0,0|2,0,0]=4 309 B6R1.2 O[C@H]1CNOC1 AT14847 [1,0,0,1,0,0|2,0,0]=4 310 B6R1.4 CC1CCC1N W15200 [1,0,0,1,0,0|1,0,0]=3 311 B6R1.4 CC1NCC1O P13360 [1,0,0,1,0,0|1,0,0]=3 312 B6R1.4 CC1OCC1N P20429 [1,0,0,1,0,0|2,0,0]=4 313 B6R1.4 C[C@H]1NC[C@@H]1O AT24512 [1,0,0,1,0,0|1,0,0]=3 314 B6R1.4 N[C@H]1CC[C@@H]1O AT10977 [1,0,0,1,0,0|1,0,0]=3 315 B6R1.6 CNC1COC1 F51705 [1,0,0,1,0,0|2,0,0]=4 316 B6R1.6 ClC[C@H]1CCO1 32069 [1,0,0,1,0,0|1,0,0]=3 317 B6R1.6 NOC1CCC1 97653 [1,0,0,1,0,0|2,0,0]=4 318 B6R1.8 CC1CC1C#N C77546 [1,0,0,1,0,0|1,0,1]=4 319 B6R1.8 CC1CC1CBr P20770 [1,0,0,1,0,0|1,0,0]=3 320 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [1,0,0,1,0,0|1,0,0]=3 321 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [1,0,0,1,0,0|1,0,0]=3 322 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [1,0,0,1,0,0|1,0,0]=3 323 B8R1.2 BrCC1CCNCC1 30601 [0,1,0,1,0,0|1,0,0]=3 324 B8R1.2 CC[C@H]1CCCCN1 N11156 [0,1,0,1,0,0|1,0,0]=3 325 B8R1.2 CC[C@H]1CNCCO1 D75750 [0,1,0,1,0,0|0,0,0]=2 326 B8R1.2 CC[C@H]1COCCN1 F19074 [0,1,0,1,0,0|1,0,0]=3 327 B8R1.2 CNC1CCCCC1 S12279 [0,1,0,1,0,0|1,0,0]=3 328 B8R1.2 CNC1CCNCC1 63132 [0,1,0,1,0,0|2,0,0]=4 329 B8R1.2 CNC1CCSCC1 AT10410 [0,1,0,1,0,0|2,0,0]=4 330 B8R1.2 CO[C@@H]1C=CCCC1 D91600 [0,1,0,1,0,0|0,0,2]=4 331 B8R1.2 CSC1CCNCC1 32247 [0,1,0,1,0,0|1,1,0]=4 332 B8R1.2 CSC1CCNCC1 P10626 [0,1,0,1,0,0|1,1,0]=4 333 B8R1.2 ClCN1CCOCC1 C11093 [0,1,0,1,0,0|2,0,0]=4 334 B8R1.2 ClC[C@H]1CNCCO1 F13328 [0,1,0,1,0,0|1,0,0]=3 335 B8R1.2 ICC1CCNCC1 AC3914 [0,1,0,1,0,0|1,0,0]=3 336 B8R1.2 N#C[C@@H]1CNCCO1 F18992 [0,1,0,1,0,0|1,0,1]=4 337 B8R1.2 N#C[C@@H]1CNCCO1 F19038 [0,1,0,1,0,0|1,0,1]=4 338 B8R1.2 N#C[C@H]1CCCOC1 94853 [0,1,0,1,0,0|1,0,1]=4 339 B8R1.2 NC[C@@H]1CC=CCC1 C78101 [0,1,0,1,0,0|1,0,1]=4 340 B8R1.2 NC[C@H]1CCC=CO1 P10036 [0,1,0,1,0,0|0,0,2]=4 341 B8R1.2 NN[C@H]1CCCOC1 C93323 [0,1,0,1,0,0|2,0,0]=4 342 B8R1.2 NOC1CCOCC1 97662 [0,1,0,1,0,0|1,0,0]=3 343 B8R1.2 NO[C@H]1CCCOC1 97661 [0,1,0,1,0,0|1,0,0]=3 344 B8R1.2 O=CC1CCNCC1 62056 [0,1,0,1,0,0|0,0,2]=4 345 B8R1.2 OCC1=CCCCO1 S11090 [0,1,0,1,0,0|0,0,2]=4 346 B8R1.2 OC[C@H]1CNCCN1 I11797 [0,1,0,1,0,0|1,0,0]=3 347 B8R1.2 OC[C@H]1COCCO1 D82528 [0,1,0,1,0,0|1,0,0]=3 348 B8R1.2 SCC1CCOCC1 P16932 [0,1,0,1,0,0|0,1,0]=3 349 B8R1.5 CC1CCNCC1O 38881 [0,1,0,1,0,0|0,0,0]=2 350 B8R1.5 CC1COCCC1N F13602 [0,1,0,1,0,0|1,0,0]=3 351 B8R1.5 CC1NCCCC1O W19147 [0,1,0,1,0,0|0,0,0]=2 352 B8R1.5 CC1NCCSC1C AT25273 [0,1,0,1,0,0|1,1,0]=4 353 B8R1.5 CN1CCCCC1=O C16744 [0,1,0,1,0,0|0,0,2]=4 354 B8R1.5 C[C@@H]1CCNC[C@@H]1O 38884 [0,1,0,1,0,0|0,0,0]=2 355 B8R1.5 C[C@@H]1CNCC[C@@H]1O A11539 [0,1,0,1,0,0|0,0,0]=2 356 B8R1.5 C[C@@H]1NCCN[C@H]1C AT24345 [0,1,0,1,0,0|2,0,0]=4 357 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,1,0,1,0,0|0,0,2]=4 358 B8R1.5 C[C@H]1CCNC[C@@H]1O P12384 [0,1,0,1,0,0|0,0,0]=2 359 B8R1.5 C[C@H]1CCNC[C@@H]1O W19323 [0,1,0,1,0,0|0,0,0]=2 360 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,1,0,1,0,0|0,0,2]=4 361 B8R1.5 NC1CCCCC1O F13372 [0,1,0,1,0,0|0,0,0]=2 362 B8R1.5 NC1CCOCC1O AT20154 [0,1,0,1,0,0|1,0,0]=3 363 B8R1.5 N[C@@H]1CCCC[C@@H]1F AT23366 [0,1,0,1,0,0|1,0,0]=3 364 B8R1.5 N[C@@H]1CCCC[C@@H]1O F53834 [0,1,0,1,0,0|0,0,0]=2 365 B8R1.5 N[C@H]1CCNC[C@@H]1O D76889 [0,1,0,1,0,0|1,0,0]=3 366 B8R1.5 N[C@H]1CCOC[C@@H]1O AT20174 [0,1,0,1,0,0|1,0,0]=3 367 B8R1.5 N[C@H]1CCOC[C@@H]1O P19349 [0,1,0,1,0,0|1,0,0]=3 368 B8R1.5 O[C@H]1CNCC[C@H]1O 37852 [0,1,0,1,0,0|1,0,0]=3 369 B8R1.8 C=CC[C@H]1CCCN1 N15483 [0,1,0,1,0,0|1,0,1]=4 370 B8R1.8 CCCC1=NCCO1 T72500 [0,1,0,1,0,0|0,0,1]=3 371 B8R1.8 CCC[C@H]1CCCN1 N12832 [0,1,0,1,0,0|1,0,0]=3 372 B8R1.8 CCN[C@H]1CCNC1 T71595 [0,1,0,1,0,0|2,0,0]=4 373 B8R1.8 CCN[C@H]1CCNC1 T72393 [0,1,0,1,0,0|2,0,0]=4 374 B8R1.8 CCN[C@H]1CCOC1 P12313 [0,1,0,1,0,0|1,0,0]=3 375 B8R1.8 CNCC1CCCC1 A11546 [0,1,0,1,0,0|1,0,0]=3 376 B8R1.8 COC[C@H]1CCCN1 C77885 [0,1,0,1,0,0|1,0,0]=3 377 B8R1.8 N#CC[C@H]1CCCO1 35201 [0,1,0,1,0,0|0,0,1]=3 378 B8R1.8 NCCC1CCCC1 23497 [0,1,0,1,0,0|1,0,0]=3 379 B8R1.8 NCC[C@H]1CCCO1 AT11471 [0,1,0,1,0,0|0,0,0]=2 380 B8R1.8 NNC[C@H]1CCOC1 P11793 [0,1,0,1,0,0|2,0,0]=4 381 B8R1.8 O=CCN1CCCC1 AC9721 [0,1,0,1,0,0|0,0,2]=4 382 B8R1.8 OCC[C@H]1CCCO1 56770 [0,1,0,1,0,0|0,0,0]=2 383 B8R1.8 OCC[C@H]1CCNC1 C16745 [0,1,0,1,0,0|0,0,0]=2 384 B8R1.8 OCC[C@H]1CCNC1 D84329 [0,1,0,1,0,0|0,0,0]=2 385 B8R1.10 CNCCC1CCC1 P12905 [0,1,0,1,0,0|1,0,0]=3 386 B8R1.10 CNCC[C@H]1CCN1 F50261 [0,1,0,1,0,0|1,0,0]=3 387 B8R1.10 COCC[C@H]1CCN1 F50258 [0,1,0,1,0,0|1,0,0]=3 388 B8R1.10 COCC[C@H]1CCN1 F50334 [0,1,0,1,0,0|1,0,0]=3 389 B8R1.10 FCCOC1CNC1 AT23437 [0,1,0,1,0,0|2,0,0]=4 390 B8R1.10 OCCOC1COC1 C93352 [0,1,0,1,0,0|1,0,0]=3 391 B8R1.11 C#C[C@H]1CCC[C@@H]1O AC6480 [0,1,0,1,0,0|0,0,1]=3 392 B8R1.11 CC1COCC1CCl 50130 [0,1,0,1,0,0|1,0,0]=3 393 B8R1.11 CC1COCC1CO 50120 [0,1,0,1,0,0|0,0,0]=2 394 B8R1.11 CC[C@H]1CCNC1=O AT18851 [0,1,0,1,0,0|0,0,2]=4 395 B8R1.11 CO[C@H]1CCCC1=O AT25997 [0,1,0,1,0,0|0,0,2]=4 396 B8R1.11 CO[C@H]1CCC[C@@H]1N AT13762 [0,1,0,1,0,0|1,0,0]=3 397 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11485 [0,1,0,1,0,0|0,0,0]=2 398 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11487 [0,1,0,1,0,0|0,0,0]=2 399 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11488 [0,1,0,1,0,0|0,0,0]=2 400 B8R1.11 N#C[C@@H]1CCC[C@@H]1N P17847 [0,1,0,1,0,0|1,0,1]=4 401 B8R1.11 N#C[C@@H]1CCC[C@@H]1N P17962 [0,1,0,1,0,0|1,0,1]=4 402 B8R1.11 NC[C@@H]1COC[C@@H]1O P18479 [0,1,0,1,0,0|1,0,0]=3 403 B8R1.11 NC[C@H]1COC[C@@H]1O P18478 [0,1,0,1,0,0|1,0,0]=3 404 B8R1.11 N[C@H]1CCC[C@H]1CO AT21374 [0,1,0,1,0,0|0,0,0]=2 405 B8R1.11 OC[C@H]1CNC[C@@H]1O AT10999 [0,1,0,1,0,0|1,0,0]=3 406 B8R1.11 OC[C@H]1OCC[C@@H]1O E71898 [0,1,0,1,0,0|1,0,0]=3 407 B8R1.12 C#CC1CCC1CO 58315 [0,1,0,1,0,0|0,0,1]=3 408 B8R1.12 CO[C@H]1CC[C@@H]1CO D79583 [0,1,0,1,0,0|0,0,0]=2 409 B8R1.22 CN1COCCOC1 F12615 [0,1,0,1,0,0|2,0,0]=4 410 B8R1.22 C[C@H]1CCCCCN1 AT22104 [0,1,0,1,0,0|1,0,0]=3 411 B8R1.22 C[C@H]1CCNCCN1 AT20047 [0,1,0,1,0,0|1,0,0]=3 412 B8R1.22 C[C@H]1CCNCCN1 AT20048 [0,1,0,1,0,0|1,0,0]=3 413 B8R1.22 C[C@H]1CCNCCN1 AT20119 [0,1,0,1,0,0|1,0,0]=3 414 B8R1.22 C[C@H]1CNCCCN1 70846 [0,1,0,1,0,0|1,0,0]=3 415 B8R1.22 C[C@H]1CNCCCN1 AT20050 [0,1,0,1,0,0|1,0,0]=3 416 B8R1.22 C[C@H]1COCCCN1 AT11435 [0,1,0,1,0,0|1,0,0]=3 417 B8R1.22 FC1CNCCNC1 90916 [0,1,0,1,0,0|2,0,0]=4 418 B8R1.22 F[C@H]1CCCNCC1 72531 [0,1,0,1,0,0|1,0,0]=3 419 B8R1.22 I[C@H]1CCCOCC1 55131 [0,1,0,1,0,0|0,0,0]=2 420 B8R1.22 N[C@H]1CCCCNC1 F13105 [0,1,0,1,0,0|1,0,0]=3 421 B8R1.22 O[C@H]1CCCCNC1 73004 [0,1,0,1,0,0|0,0,0]=2 422 B8R1.22 O[C@H]1CCCOCC1 55130 [0,1,0,1,0,0|0,0,0]=2 423 B8R1.22 O[C@H]1CNCCOC1 F13213 [0,1,0,1,0,0|1,0,0]=3 424 B8R1.36 CCCCC[C@H]1CO1 T72538 [0,1,0,1,0,0|0,0,0]=2 425 B8R1.49 C1CNCCCNC1 C90170 [0,1,0,1,0,0|1,0,0]=3 426 B8R1.1 CC1CC(CO)CN1 W10508 [0,1,0,1,0,0|1,0,0]=3 427 B8R1.1 CCN1CC[C@H](N)C1 P11185 [0,1,0,1,0,0|2,0,0]=4 428 B8R1.1 CCN1CC[C@H](N)C1 P12169 [0,1,0,1,0,0|2,0,0]=4 429 B8R1.1 CCN1CC[C@H](N)C1 P12170 [0,1,0,1,0,0|2,0,0]=4 430 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [0,1,0,1,0,0|0,0,2]=4 431 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [0,1,0,1,0,0|0,0,2]=4 432 B8R1.1 CN1CC[C@H](CCl)C1 AC6371 [0,1,0,1,0,0|2,0,0]=4 433 B8R1.1 N#CC1CCC(N)C1 P18295 [0,1,0,1,0,0|1,0,1]=4 434 B8R1.1 N#C[C@@H]1CC[C@H](N)C1 AT11526 [0,1,0,1,0,0|1,0,1]=4 435 B8R1.1 NCC1CCC(F)C1 D72883 [0,1,0,1,0,0|1,0,0]=3 436 B8R1.1 N[C@@H]1CN[C@@H](CO)C1 91823 [0,1,0,1,0,0|1,0,0]=3 437 B8R1.1 N[C@@H]1CN[C@H](CO)C1 91824 [0,1,0,1,0,0|1,0,0]=3 438 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,1,0,1,0,0|1,0,1]=4 439 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [0,1,0,1,0,0|0,0,1]=3 440 B8R1.1 OCC1CCC(F)C1 AT22250 [0,1,0,1,0,0|0,0,0]=2 441 B8R1.1 OC[C@H]1C[C@H](O)CN1 F13011 [0,1,0,1,0,0|1,0,0]=3 442 B8R1.3 CC1CCN(N)CC1 F13743 [0,1,0,1,0,0|2,0,0]=4 443 B8R1.3 CC1CNC(C)CN1 AC2834 [0,1,0,1,0,0|2,0,0]=4 444 B8R1.3 CC1CNC(C)CN1 AT23784 [0,1,0,1,0,0|2,0,0]=4 445 B8R1.3 CC1COC(C)CN1 F12415 [0,1,0,1,0,0|1,0,0]=3 446 B8R1.3 CN1CCC(Br)CC1 AC6332 [0,1,0,1,0,0|2,0,0]=4 447 B8R1.3 CN1CCC(I)CC1 D97152 [0,1,0,1,0,0|2,0,0]=4 448 B8R1.3 CN1CCC(S)CC1 AT13364 [0,1,0,1,0,0|1,1,0]=4 449 B8R1.3 C[C@H]1CC[C@@H](N)CC1 N13044 [0,1,0,1,0,0|1,0,0]=3 450 B8R1.3 C[C@H]1CC[C@H](C)NC1 29624 [0,1,0,1,0,0|1,0,0]=3 451 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,1,0,1,0,0|1,0,1]=4 452 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,1,0,1,0,0|1,0,1]=4 453 B8R1.3 C[C@H]1CN[C@H](C)CO1 S11084 [0,1,0,1,0,0|1,0,0]=3 454 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,1,0,1,0,0|0,0,2]=4 455 B8R1.3 OC1CCC(Br)CC1 P19527 [0,1,0,1,0,0|0,0,0]=2 456 B8R1.38 CCC(=O)C1CCC1 F53463 [0,1,0,1,0,0|1,0,1]=4 457 B8R1.38 NC[C@H](O)C1CCC1 AT11473 [0,1,0,1,0,0|1,0,0]=3 458 B8R1.38 N[C@@H](CO)C1CCC1 N11362 [0,1,0,1,0,0|0,0,0]=2 459 B8R1.38 N\C(=N/O)C1CCC1 F53368 [0,1,0,1,0,0|1,0,1]=4 460 B8R1.40 N[C@H](CO)CC1CC1 D75110 [0,1,0,1,0,0|0,0,0]=2 461 B8R1.40 N[C@H](CO)CC1CC1 D75111 [0,1,0,1,0,0|0,0,0]=2 462 B8R1.40 N[C@H](CO)CC1CC1 N13000 [0,1,0,1,0,0|0,0,0]=2 463 B8R1.41 CCCCC1(O)CC1 AT11369 [0,1,0,1,0,0|1,0,0]=3 464 B8R1.47 COC1CC(CN)C1 P12915 [0,1,0,1,0,0|2,0,0]=4 465 B8R1.50 CC1C(=O)NCC1O 94942 [0,1,0,1,0,0|1,0,1]=4 466 B8R1.50 CC1CCC(C)C1=O F12414 [0,1,0,1,0,0|0,0,2]=4 467 B8R1.50 N[C@@H]1CC[C@@H](O)[C@H]1O AT10559 [0,1,0,1,0,0|1,0,0]=3 468 B8R1.52 CC1(CN)OCCO1 C77580 [0,1,0,1,0,0|2,0,0]=4 469 B8R1.52 C[C@]1(CN)CCCO1 38865 [0,1,0,1,0,0|1,0,0]=3 470 B8R1.52 C[C@]1(CO)CCCN1 AT21799 [0,1,0,1,0,0|1,0,0]=3 471 B8R1.52 N#CC1(N)CCCC1 20139 [0,1,0,1,0,0|1,0,1]=4 472 B8R1.52 NC1(CO)CC=CC1 D75107 [0,1,0,1,0,0|0,0,2]=4 473 B8R1.52 NCC1(F)CCCC1 85744 [0,1,0,1,0,0|1,0,0]=3 474 B8R1.52 NC[C@]1(O)CCOC1 W16059 [0,1,0,1,0,0|2,0,0]=4 475 B8R1.52 N[C@@]1(CO)CCNC1 AC5273 [0,1,0,1,0,0|1,0,0]=3 476 B8R1.52 N[C@@]1(CO)CCOC1 91976 [0,1,0,1,0,0|1,0,0]=3 477 B8R1.52 N[C@@]1(CO)CCSC1 AT23900 [0,1,0,1,0,0|1,0,0]=3 478 B8R1.52 OCC1(F)CCCC1 85748 [0,1,0,1,0,0|0,0,0]=2 479 B8R1.52 OC[C@]1(F)CCNC1 94889 [0,1,0,1,0,0|1,0,0]=3 480 B8R1.52 OC[C@]1(F)CCNC1 94890 [0,1,0,1,0,0|1,0,0]=3 481 B8R1.52 OC[C@]1(O)CCNC1 P13142 [0,1,0,1,0,0|1,0,0]=3 482 B8R1.58 CC1(C#N)CCC1O 98578 [0,1,0,1,0,0|1,0,1]=4 483 B8R1.4 CC1CCNC(C)C1 D87679 [0,1,0,1,0,0|1,0,0]=3 484 B8R1.4 CC1CCOS(=O)O1 A12529 [0,1,0,1,0,0|2,0,0]=4 485 B8R1.4 CC1CNCC(C)S1 AT10825 [0,1,0,1,0,0|1,1,0]=4 486 B8R1.4 CC1CNC[C@H](C)O1 F18928 [0,1,0,1,0,0|1,0,0]=3 487 B8R1.4 CC1COC[C@H](C)N1 F18864 [0,1,0,1,0,0|2,0,0]=4 488 B8R1.4 CC1COC[C@H](C)N1 F18890 [0,1,0,1,0,0|2,0,0]=4 489 B8R1.4 CC1COC[C@H](C)N1 F18927 [0,1,0,1,0,0|2,0,0]=4 490 B8R1.4 CC1COC[C@H](C)N1 F18931 [0,1,0,1,0,0|2,0,0]=4 491 B8R1.4 CC1CSCC(C)N1 AT10826 [0,1,0,1,0,0|2,0,0]=4 492 B8R1.4 CN1CCC[C@H](N)C1 F13063 [0,1,0,1,0,0|2,0,0]=4 493 B8R1.4 CN1CCC[C@H](O)C1 AC6069 [0,1,0,1,0,0|1,0,0]=3 494 B8R1.4 C[C@@H]1C[C@@H](N)CCO1 D79034 [0,1,0,1,0,0|0,0,0]=2 495 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,1,0,1,0,0|1,0,1]=4 496 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,1,0,1,0,0|0,0,2]=4 497 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,1,0,1,0,0|0,0,2]=4 498 B8R1.4 C[C@H]1CCC[C@H](C)N1 P21143 [0,1,0,1,0,0|1,0,0]=3 499 B8R1.4 C[C@H]1CN(C)CCN1 C14012 [0,1,0,1,0,0|2,0,0]=4 500 B8R1.4 C[C@H]1CN(C)CCN1 F12388 [0,1,0,1,0,0|2,0,0]=4 501 B8R1.4 C[C@H]1CN(C)CCN1 P11099 [0,1,0,1,0,0|2,0,0]=4 502 B8R1.4 C[C@H]1CN(C)CCN1 S10064 [0,1,0,1,0,0|2,0,0]=4 503 B8R1.4 C[C@H]1CNC[C@@H](C)O1 F18871 [0,1,0,1,0,0|1,0,0]=3 504 B8R1.4 C[C@H]1CNC[C@@H](O)C1 AT13824 [0,1,0,1,0,0|1,0,0]=3 505 B8R1.4 C[C@H]1CNC[C@H](C)N1 38269 [0,1,0,1,0,0|2,0,0]=4 506 B8R1.4 C[C@H]1CNC[C@H](C)N1 P18598 [0,1,0,1,0,0|2,0,0]=4 507 B8R1.4 C[C@H]1CNC[C@H](C)O1 F18885 [0,1,0,1,0,0|1,0,0]=3 508 B8R1.4 C[C@H]1COC[C@@H](C)N1 70215 [0,1,0,1,0,0|2,0,0]=4 509 B8R1.4 C[C@H]1COC[C@@H](C)N1 S12171 [0,1,0,1,0,0|2,0,0]=4 510 B8R1.4 C[C@H]1C[C@@H](O)CCN1 P12569 [0,1,0,1,0,0|1,0,0]=3 511 B8R1.4 NC1COCC(O)C1 W16026 [0,1,0,1,0,0|1,0,0]=3 512 B8R1.4 N[C@H]1CCC[C@H](O)C1 F11499 [0,1,0,1,0,0|0,0,0]=2 513 B8R1.4 N[C@H]1CCC[C@H](O)C1 P19975 [0,1,0,1,0,0|0,0,0]=2 514 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,1,0,1,0,0|0,0,1]=3 515 B8R1.4 O[C@@H]1CNC[C@@H](O)C1 AT24349 [0,1,0,1,0,0|1,0,0]=3 516 B8R1.6 CCC=C1CC(O)C1 AT14798 [0,1,0,1,0,0|0,0,2]=4 517 B8R1.6 CCCN1CC(O)C1 P19017 [0,1,0,1,0,0|1,0,0]=3 518 B8R1.6 N#CCC1CC(O)C1 AT12372 [0,1,0,1,0,0|1,0,1]=4 519 B8R1.7 CC(=O)[C@@H]1CCCN1 F13089 [0,1,0,1,0,0|1,0,1]=4 520 B8R1.7 CC(=O)[C@@H]1CCCO1 74204 [0,1,0,1,0,0|0,0,1]=3 521 B8R1.7 CC(C)C1CCCC1 T72412 [0,1,0,1,0,0|1,0,0]=3 522 B8R1.7 CC(C)[C@@H]1CCCN1 P10941 [0,1,0,1,0,0|1,0,0]=3 523 B8R1.7 CC(C)[C@@H]1CCCN1 P12433 [0,1,0,1,0,0|1,0,0]=3 524 B8R1.7 CC(N)C1CCCO1 D75138 [0,1,0,1,0,0|0,0,0]=2 525 B8R1.7 CC(O)C1CCNC1 72765 [0,1,0,1,0,0|1,0,0]=3 526 B8R1.7 CC(O)C1CCNC1 W10547 [0,1,0,1,0,0|1,0,0]=3 527 B8R1.7 CC(O)[C@@H]1CCCN1 AT26535 [0,1,0,1,0,0|1,0,0]=3 528 B8R1.7 C[C@H](N)C1CCCC1 79900 [0,1,0,1,0,0|1,0,0]=3 529 B8R1.7 C[C@H](N)C1CCCC1 79901 [0,1,0,1,0,0|1,0,0]=3 530 B8R1.7 C[C@H](N)C1CCCO1 79855 [0,1,0,1,0,0|0,0,0]=2 531 B8R1.7 C[C@H](N)C1CCCO1 79856 [0,1,0,1,0,0|0,0,0]=2 532 B8R1.7 C[C@H](N)C1CCCO1 79857 [0,1,0,1,0,0|0,0,0]=2 533 B8R1.7 C[C@H](N)C1CCCO1 79858 [0,1,0,1,0,0|0,0,0]=2 534 B8R1.7 C[C@H](N)C1CCOC1 79845 [0,1,0,1,0,0|2,0,0]=4 535 B8R1.7 C[C@H](N)C1CCOC1 79846 [0,1,0,1,0,0|2,0,0]=4 536 B8R1.7 C[C@H](N)C1CCOC1 79847 [0,1,0,1,0,0|2,0,0]=4 537 B8R1.7 C[C@H](N)C1CCOC1 79848 [0,1,0,1,0,0|2,0,0]=4 538 B8R1.7 FC(F)[C@@H]1CCCN1 P14661 [0,1,0,1,0,0|2,0,0]=4 539 B8R1.7 N=C(N)C1CCCC1 71790 [0,1,0,1,0,0|1,0,1]=4 540 B8R1.7 NC(=S)C1CCCC1 N13298 [0,1,0,1,0,0|0,1,1]=4 541 B8R1.7 NC(=S)[C@@H]1CCCO1 W10328 [0,1,0,1,0,0|1,0,1]=4 542 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [0,1,0,1,0,0|1,0,1]=4 543 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [0,1,0,1,0,0|1,0,1]=4 544 B8R1.19 CC1(C)CCC[C@@H]1N P20914 [0,1,0,1,0,0|1,0,0]=3 545 B8R1.19 CC1(C)CNC[C@@H]1O AT22517 [0,1,0,1,0,0|1,0,0]=3 546 B8R1.19 CC1(C)CNC[C@@H]1O W18256 [0,1,0,1,0,0|1,0,0]=3 547 B8R1.31 C[C@H]1NC[C@@H]1C(=O)O P18148 [0,1,0,1,0,0|1,0,1]=4 548 B8R1.34 CC(C)CC1CNC1 E71784 [0,1,0,1,0,0|2,0,0]=4 549 B8R1.34 CC(C)NC1CCC1 AT13081 [0,1,0,1,0,0|2,0,0]=4 550 B8R1.34 C[C@H](N)CC1CCC1 55436 [0,1,0,1,0,0|1,0,0]=3 551 B8R1.34 O=C(Cl)CC1CCC1 AT23645 [0,1,0,1,0,0|0,0,2]=4 552 B8R1.34 O=C(O)CC1CNC1 A50755 [0,1,0,1,0,0|1,0,1]=4 553 B8R1.34 O=C(O)CC1CNC1 P10897 [0,1,0,1,0,0|1,0,1]=4 554 B8R1.35 CC(C)CNC1CC1 AC5587 [0,1,0,1,0,0|2,0,0]=4 555 B8R1.43 CCC1CC1C(=O)O AT12378 [0,1,0,1,0,0|0,0,1]=3 556 B8R1.72 CC1(C)CCCCN1 AT24213 [0,1,0,1,0,0|1,0,0]=3 557 B8R1.72 CC1(C)CCCNC1 F30179 [0,1,0,1,0,0|2,0,0]=4 558 B8R1.72 CC1(C)COCCN1 S10178 [0,1,0,1,0,0|2,0,0]=4 559 B8R1.72 CC1(N)CCCCC1 W10115 [0,1,0,1,0,0|1,0,0]=3 560 B8R1.72 CC1(N)CCNCC1 D75159 [0,1,0,1,0,0|2,0,0]=4 561 B8R1.72 FC1(F)CCCNC1 W16714 [0,1,0,1,0,0|2,0,0]=4 562 B8R1.72 N=S1(=O)CCCCC1 AT11345 [0,1,0,1,0,0|1,0,1]=4 563 B8R1.18 CC1CC(=O)OC1O S10278 [0,1,0,1,0,0|1,0,1]=4 564 B8R1.18 CC1NC(=O)CC1O 94943 [0,1,0,1,0,0|1,0,1]=4 565 B8R1.18 N[C@H]1C[C@H](O)[C@H](O)C1 F50033 [0,1,0,1,0,0|1,0,0]=3 566 B8R1.37 CCOC(=O)[C@@H]1CO1 A10023 [0,1,0,1,0,0|1,0,1]=4 567 B8R1.37 CN(CCN)C1CC1 AT25788 [0,1,0,1,0,0|2,0,0]=4 568 B8R1.37 COC[C@H](N)C1CC1 20488 [0,1,0,1,0,0|2,0,0]=4 569 B8R1.37 COC[C@H](N)C1CC1 70242 [0,1,0,1,0,0|2,0,0]=4 570 B8R1.66 CC1(CC=O)CCC1 P20317 [0,1,0,1,0,0|0,0,2]=4 571 B8R1.66 CC1(CCN)COC1 81713 [0,1,0,1,0,0|2,0,0]=4 572 B8R1.66 CC1(CCO)COC1 CS1851 [0,1,0,1,0,0|1,0,0]=3 573 B8R1.66 NC1(CCO)CCC1 89656 [0,1,0,1,0,0|0,0,0]=2 574 B8R1.66 NCCC1(O)CCC1 AT11483 [0,1,0,1,0,0|1,0,0]=3 575 B8R2.34 C1CC2CCC1O2 T72216 [0,0,0,2,0,0|0,0,0]=2 576 B8R2.34 C1CN2CCC1C2 F15254 [0,0,0,2,0,0|2,0,0]=4 577 B8R2.34 C1NC2CNC1C2 F18865 [0,0,0,2,0,0|2,0,0]=4 578 B8R2.34 C1N[C@@H]2CN[C@H]1C2 F12544 [0,0,0,2,0,0|2,0,0]=4 579 B8R2.34 C1N[C@@H]2CN[C@H]1C2 F19020 [0,0,0,2,0,0|2,0,0]=4 580 B8R2.34 C1O[C@@H]2CN[C@H]1C2 P12317 [0,0,0,2,0,0|1,0,0]=3 581 B8R2.55 C1CCC2(C1)CO2 AC8865 [0,0,0,2,0,0|0,0,0]=2 582 B8R2.55 C1CNC2(C1)CC2 80414 [0,0,0,2,0,0|1,0,0]=3 583 B8R2.2 CC12CCCC1O2 AT16552 [0,0,0,2,0,0|0,0,0]=2 584 B8R2.2 C[C@]12CCCC1O2 F50046 [0,0,0,2,0,0|0,0,0]=2 585 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,2,0,0|0,0,2]=4 586 B8R2.38 O[C@H]1CC[C@@H]2C[C@H]12 D74723 [0,0,0,2,0,0|0,0,0]=2 587 B8R2.45 N[C@H]1CC12CCC2 90962 [0,0,0,2,0,0|1,0,0]=3 588 B8R2.1 C1C[C@@H](C2CC2)N1 98109 [0,0,0,2,0,0|1,0,0]=3 589 B8R2.42 C1CC2(CNC2)O1 P15312 [0,0,0,2,0,0|1,0,0]=3 590 B8R2.20 N#C[C@H]1CC12CC2 C77579 [0,0,0,2,0,0|1,0,1]=4 591 B8R2.20 OC[C@H]1CC12CC2 D73422 [0,0,0,2,0,0|0,0,0]=2 592 B8R2.24 C1CC1NC2CC2 D76800 [0,0,0,2,0,0|2,0,0]=4