0 B9R0.45 C=CCCCCCCCC T73018 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.45 CC#CCCCCCCC H11435 [0,0,0,0,0,0|1,0,2]=3 2 B9R0.45 C\C=C/CCCCCCC T70533 [0,0,0,0,0,0|1,0,1]=2 3 B9R0.45 NCCCCNCCCN T72522 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.4 C=CCCNCCOC E72576 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.4 CCC#CCCCCC T72039 [1,0,0,0,0,0|0,0,3]=4 6 B8R0.4 CNCCCCCCO AT11159 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.4 COCCNCCCO FD7300 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.4 ClCCCCCCCCl T71360 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.4 NCCCCCCCO AT22494 [1,0,0,0,0,0|1,0,1]=3 10 B8R0.4 OCCCOCCCCl D84666 [1,0,0,0,0,0|2,0,1]=4 11 B10R0.4 C=CCCCCCOC(C)=O T72533 [0,1,0,0,0,0|1,0,2]=4 12 B10R0.4 CC(C)CCCCCCC=O D86949 [0,1,0,0,0,0|0,0,0]=1 13 B10R0.4 CC(C)CCCCCCCO D98228 [0,1,0,0,0,0|0,0,2]=3 14 B10R0.4 CCCCCC\C=C\C(=O)O A11728 [0,1,0,0,0,0|0,0,2]=3 15 B10R0.4 O=C(O)COCCOCCBr C90635 [0,1,0,0,0,0|3,0,0]=4 16 B10R0.4 O=C(O)COCCOCCCl D71995 [0,1,0,0,0,0|3,0,0]=4 17 B10R0.71 OCCOCCCCCCCl D71999 [0,1,0,0,0,0|1,0,2]=4 18 B10R0.74 CCCCCCC[C@H](O)CO T72466 [0,1,0,0,0,0|0,0,2]=3 19 B10R0.74 COC(=O)CCCCCC=O A51072 [0,1,0,0,0,0|1,0,1]=3 20 B10R0.74 OCCCCCC[C@H](O)CO T72401 [0,1,0,0,0,0|1,0,2]=4 21 B10R0.91 CCCCC[C@@H](O)CCCC T70997 [0,1,0,0,0,0|1,0,1]=3 22 B10R0.91 CCCCC[C@H](O)\C=C\C=O AC8369 [0,1,0,0,0,0|0,0,2]=3 23 B10R1.4 C=CC[C@H]1CCCOC1=O F13527 [0,0,0,1,0,0|1,0,2]=4 24 B10R1.4 NCCN1CCCCC1=O 71801 [0,0,0,1,0,0|2,0,0]=3 25 B10R1.4 O=C1CCCCN1CCO D96983 [0,0,0,1,0,0|2,0,0]=3 26 B10R1.4 O=C1NCCN[C@H]1CCO D86969 [0,0,0,1,0,0|3,0,0]=4 27 B10R1.5 C=CCN1CCC[C@@H]1CN O10189 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.5 CCN1CCC[C@@H]1CCN F50256 [0,0,0,1,0,0|2,0,1]=4 29 B10R1.5 CCN1CCC[C@@H]1CCN F50332 [0,0,0,1,0,0|2,0,1]=4 30 B10R1.5 COC[C@H]1CCCN1C=O T72745 [0,0,0,1,0,0|2,0,0]=3 31 B10R1.17 CCCCC1CCNCC1 30336 [0,0,0,1,0,0|2,0,1]=4 32 B10R1.17 CNCCC1CCCCC1 P10203 [0,0,0,1,0,0|2,0,0]=3 33 B10R1.17 CNCCN1CCCCC1 S11703 [0,0,0,1,0,0|3,0,0]=4 34 B10R1.17 COCC[C@H]1CCCCN1 32735 [0,0,0,1,0,0|2,0,1]=4 35 B10R1.17 O=CCO[C@@H]1CCCCO1 C16249 [0,0,0,1,0,0|2,0,0]=3 36 B10R1.17 OCCCC1CCNCC1 I11792 [0,0,0,1,0,0|1,0,2]=4 37 B10R1.19 CCN1CCCNCC1=O AT20058 [0,0,0,1,0,0|2,0,0]=3 38 B10R1.19 N#C[C@H]1CCCCCC1=O AC9253 [0,0,0,1,0,0|1,0,1]=3 39 B10R1.29 CCCC[C@H]1CCCC1=O O10708 [0,0,0,1,0,0|0,0,0]=1 40 B10R1.29 CNCCN1CCOC1=O AT18746 [0,0,0,1,0,0|3,0,0]=4 41 B10R1.29 COCC[C@H]1CCNC1=O AT19072 [0,0,0,1,0,0|2,0,0]=3 42 B10R1.29 N#CCC[C@H]1CCCC1=O AC8276 [0,0,0,1,0,0|1,0,1]=3 43 B10R1.29 NCCCN1CCOC1=O AT18744 [0,0,0,1,0,0|3,0,0]=4 44 B10R1.29 O=C1OCCN1CCCO AT18745 [0,0,0,1,0,0|3,0,0]=4 45 B10R1.85 NCCN1CCCCCC1 C11320 [0,0,0,1,0,0|2,0,1]=4 46 B10R1.85 OCCC1CCCCCC1 E10088 [0,0,0,1,0,0|0,0,2]=3 47 B10R1.161 CNC1CCCCCCC1 L10188 [0,0,0,1,0,0|2,0,0]=3 48 B10R1.161 O=NN1CCCCCCC1 T72064 [0,0,0,1,0,0|2,0,0]=3 49 B7R0.1 C=CCCCCCCl I11994 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.1 C=CCCCCCO F14745 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.1 CNCCCCCO AT11157 [2,0,0,0,0,0|1,0,1]=4 52 B7R0.1 CNCCCCCO AT11158 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.1 C\C=C/CCCCC T72919 [2,0,0,0,0,0|0,0,2]=4 54 B7R0.1 O=CCCCCCCl 24359 [2,0,0,0,0,0|1,0,0]=3 55 B7R0.1 OCCCCCCI AT14272 [2,0,0,0,0,0|1,0,1]=4 56 B9R0.2 CC(C)CCCCCCO D98911 [1,1,0,0,0,0|0,0,1]=3 57 B9R0.2 CNCCCCCC(=O)O AT21580 [1,1,0,0,0,0|1,0,0]=3 58 B9R0.2 NCCCCCCC(N)=O AC7480 [1,1,0,0,0,0|1,0,0]=3 59 B9R0.18 CCCCC(C)CCCC T71863 [1,1,0,0,0,0|0,0,1]=3 60 B9R0.46 CCCCCC[C@@H](C)CC T72672 [1,1,0,0,0,0|0,0,1]=3 61 B9R0.46 CCCCCC[C@H](O)CO C16570 [1,1,0,0,0,0|0,0,1]=3 62 B9R0.46 CC[C@H](C)CCCCCO T71591 [1,1,0,0,0,0|0,0,1]=3 63 B9R0.46 OCCCCC[C@H](O)CO T72391 [1,1,0,0,0,0|1,0,1]=4 64 B11R0.176 CCOC(=O)CCCCC(=O)Cl S10472 [0,2,0,0,0,0|1,0,1]=4 65 B11R0.148 NCCOCCOCCC(=O)O E72611 [0,2,0,0,0,0|2,0,0]=4 66 B11R0.3 CCCCC#CCCCCCC T70514 [0,2,0,0,0,0|1,0,1]=4 67 B9R1.5 CN1CCNCCC1=O AT20060 [1,0,0,1,0,0|2,0,0]=4 68 B9R1.5 C[C@@H]1OCCCNC1=O 73063 [1,0,0,1,0,0|2,0,0]=4 69 B9R1.5 N[C@H]1CCCCC[C@@H]1O AT10930 [1,0,0,1,0,0|1,0,1]=4 70 B9R1.5 O=C1CCCCC[C@@H]1Br AT20921 [1,0,0,1,0,0|1,0,0]=3 71 B9R1.5 O=C1CCCCC[C@@H]1Cl T71318 [1,0,0,1,0,0|1,0,0]=3 72 B9R1.5 O=C1CCNCC[C@@H]1Br C90706 [1,0,0,1,0,0|2,0,0]=4 73 B9R1.5 O=C1NCCCC[C@@H]1Br F50955 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.8 C=CC[C@H]1CCCCN1 A51152 [1,0,0,1,0,0|1,0,1]=4 75 B9R1.8 CCCC1CCNCC1 C75224 [1,0,0,1,0,0|1,0,1]=4 76 B9R1.8 CCC[C@H]1CCCCN1 F16887 [1,0,0,1,0,0|1,0,0]=3 77 B9R1.8 CNCC1CCCCC1 P19116 [1,0,0,1,0,0|1,0,1]=4 78 B9R1.8 CNC[C@H]1CCCCO1 F16332 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.8 COC[C@H]1CCCCN1 31181 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.8 COC[C@H]1CCCCN1 Y11003 [1,0,0,1,0,0|2,0,0]=4 81 B9R1.8 NCCC1CCNCC1 65278 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.8 NCC[C@H]1CCCCN1 D76613 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.8 NCC[C@H]1CCCCO1 SC1551 [1,0,0,1,0,0|1,0,1]=4 84 B9R1.8 NCC[C@H]1CCCNC1 D76642 [1,0,0,1,0,0|2,0,0]=4 85 B9R1.8 NCC[C@H]1CCCOC1 AT23688 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.8 NCC[C@H]1CCCOC1 AT23689 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.8 NNCC1CCCCC1 P11239 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.8 O=CCN1CCOCC1 F17543 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.8 OCC[C@H]1CCCOC1 AT23679 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.12 BrCCCN1CCCC1 D88134 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.12 CCCC[C@H]1CCCN1 N12661 [1,0,0,1,0,0|1,0,0]=3 92 B9R1.12 CNCCC1CCCC1 P11107 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.12 CNCC[C@H]1CCCO1 F20641 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.12 NCCCC1CCCC1 F20043 [1,0,0,1,0,0|1,0,0]=3 95 B9R1.12 NCCOC1CCCC1 AC3097 [1,0,0,1,0,0|2,0,0]=4 96 B9R1.15 CCC1CCCCC1C T72380 [1,0,0,1,0,0|0,0,1]=3 97 B9R1.15 CCC1CCCCC1O D90497 [1,0,0,1,0,0|0,0,1]=3 98 B9R1.15 CCN1CCCNC1=O AT26678 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.15 CC[C@H]1CNCCC1=O O11002 [1,0,0,1,0,0|1,0,0]=3 100 B9R1.15 COC1CCCCC1N C77572 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.15 CO[C@H]1CCCC[C@@H]1N 89668 [1,0,0,1,0,0|2,0,0]=4 102 B9R1.15 CO[C@H]1CCCC[C@@H]1O A12017 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.15 NCC1CCCCC1O C77667 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.15 N[C@H]1CCCC[C@@H]1CO C80022 [1,0,0,1,0,0|1,0,1]=4 105 B9R1.15 O=C1CCCC[C@@H]1CO F18113 [1,0,0,1,0,0|1,0,0]=3 106 B9R1.15 O=C[C@@H]1CCCCC1=O AT23975 [1,0,0,1,0,0|1,0,1]=4 107 B9R1.33 CN1CCC[C@@H]1CCN P11249 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.33 CN1CCC[C@@H]1CCN P15959 [1,0,0,1,0,0|2,0,0]=4 109 B9R1.33 CN1CCC[C@@H]1CCN P17927 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.33 COC[C@H]1CCNC1=O AT19084 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.33 O=C1NCC[C@@H]1CCO AT19068 [1,0,0,1,0,0|2,0,0]=4 112 B9R1.89 O=CC1CCCCCC1 AT13628 [1,0,0,1,0,0|0,0,0]=2 113 B9R1.89 OC[C@H]1CCCNCC1 73020 [1,0,0,1,0,0|1,0,1]=4 114 B11R1.4 BrCCCCCN1CCCC1 AC5193 [0,1,0,1,0,0|1,0,1]=4 115 B11R1.4 NCCCCCN1CCCC1 P10096 [0,1,0,1,0,0|1,0,1]=4 116 B11R1.24 CCCC[C@H]1CC(=O)CCN1 S11327 [0,1,0,1,0,0|1,0,0]=3 117 B11R1.180 CNCCCN1CCOC1=O AT18748 [0,1,0,1,0,0|2,0,0]=4 118 B11R1.86 CN(C)C[C@H]1COCCC1=O F13488 [0,1,0,1,0,0|2,0,0]=4 119 B11R1.86 C[C@H]1CNCCN1CC(=O)O AC2825 [0,1,0,1,0,0|2,0,0]=4 120 B11R1.91 CC(=O)CCN1CCNCC1 W15258 [0,1,0,1,0,0|2,0,0]=4 121 B11R1.91 NC(=O)COC1CCNCC1 77435 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.91 O=C(O)CC[C@H]1CCCCN1 70380 [0,1,0,1,0,0|1,0,0]=3 123 B11R1.91 O=C(O)CNC1CCCCC1 W15240 [0,1,0,1,0,0|1,0,0]=3 124 B11R1.172 O=C(O)CCC[C@H]1CCSS1 AT18213 [0,1,0,1,0,0|2,0,0]=4 125 B11R1.233 C=CCC[C@H]1CCC[C@]1(C)O F50028 [0,1,0,1,0,0|1,0,0]=3 126 B11R1.271 CC(=O)OC[C@H]1CC[C@@H]1CO P17684 [0,1,0,1,0,0|2,0,0]=4 127 B11R1.742 NC(=O)CN1CCCNCC1 D87056 [0,1,0,1,0,0|2,0,0]=4 128 B11R1.742 O=C(O)C[C@H]1CCCNCC1 AT11731 [0,1,0,1,0,0|1,0,0]=3 129 B11R1.28 C=CCOC[C@H]1CCCNC1 I11606 [0,1,0,1,0,0|2,0,0]=4 130 B11R1.203 NCCCN1CCCCCC1 53831 [0,1,0,1,0,0|1,0,1]=4 131 B11R1.203 NCCCN1CCCCCC1 F13153 [0,1,0,1,0,0|1,0,1]=4 132 B11R1.40 N[C@H](CO)CC1CCCCC1 C15270 [0,1,0,1,0,0|0,0,2]=4 133 B11R1.40 N[C@H](CO)CC1CCCCC1 C72250 [0,1,0,1,0,0|0,0,2]=4 134 B11R1.40 N[C@H](CO)CC1CCCCC1 C77724 [0,1,0,1,0,0|0,0,2]=4 135 B11R2.10 O=C1C[C@@H]2CCCC[C@@H]2N1 AT25973 [0,0,0,2,0,0|1,0,0]=3 136 B11R2.20 C1CC[C@H]2CNCC[C@H]2C1 CS1860 [0,0,0,2,0,0|1,0,1]=4 137 B11R2.48 O=C1N[C@H]2CC[C@@H]1CNC2 AT25021 [0,0,0,2,0,0|2,0,0]=4 138 B11R2.55 O=C1CCCC[C@H]1C2CC2 33404 [0,0,0,2,0,0|0,0,0]=2 139 B11R2.55 O=C1CNCCN1C2CC2 AT12835 [0,0,0,2,0,0|2,0,0]=4 140 B11R2.106 O=C1CCCN2CCC[C@@H]12 C15384 [0,0,0,2,0,0|1,0,0]=3 141 B11R2.106 O=C1CCNC2CCCC12 F14781 [0,0,0,2,0,0|1,0,0]=3 142 B11R2.106 O=C1CCNC2CCCC12 P10663 [0,0,0,2,0,0|1,0,0]=3 143 B11R2.106 O=C1CNC[C@@H]2CCCN12 90666 [0,0,0,2,0,0|2,0,0]=4 144 B11R2.106 O=C1CNC[C@@H]2CCCN12 F53864 [0,0,0,2,0,0|2,0,0]=4 145 B11R2.106 O=C1CNC[C@@H]2CCCN12 N13360 [0,0,0,2,0,0|2,0,0]=4 146 B11R2.106 O=C1OCCC2CCNC12 33376 [0,0,0,2,0,0|2,0,0]=4 147 B11R2.357 O=C1CCN2CCCC1C2 AT13094 [0,0,0,2,0,0|1,0,0]=3 148 B11R2.565 CN1C2CCCC1CCC2 F13972 [0,0,0,2,0,0|2,0,0]=4 149 B11R2.565 O=C1C2CCCC1CNC2 F13537 [0,0,0,2,0,0|1,0,0]=3 150 B11R2.36 O=C1CCC2CCNC2C1 D72799 [0,0,0,2,0,0|1,0,0]=3 151 B11R2.1 O=C1CC[C@H]2CNCCN12 F18941 [0,0,0,2,0,0|2,0,0]=4 152 B11R2.1 O=C1NCC2CNCCC12 P13958 [0,0,0,2,0,0|2,0,0]=4 153 B11R2.1 O=C1OC[C@H]2CCCCN12 D87354 [0,0,0,2,0,0|2,0,0]=4 154 B11R2.12 O=C1CCC12CCOCC2 84581 [0,0,0,2,0,0|1,0,0]=3 155 B11R2.1261 C1CCC2(CC1)CCCN2 F53116 [0,0,0,2,0,0|1,0,1]=4 156 B11R2.1261 C1CCC2(CCCC2)NC1 S11526 [0,0,0,2,0,0|1,0,1]=4 157 B11R2.3 O=C1NCC[C@]12CCNC2 W14002 [0,0,0,2,0,0|2,0,0]=4 158 B11R2.3 O=C1OCC[C@]12CCNC2 F53749 [0,0,0,2,0,0|2,0,0]=4