0 B8R0.4 CCC#CCCCCC T72039 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.4 CNCCCCCCO AT11159 [0,0,0,0,0,0|1,0,2]=3 2 B8R0.4 COCCNCCCO FD7300 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.4 ClCCCCCCCCl T71360 [0,0,0,0,0,0|2,0,2]=4 4 B8R0.4 NCCCCCCCO AT22494 [0,0,0,0,0,0|1,0,2]=3 5 B8R0.4 OCCCOCCCCl D84666 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.1 C=CCCCCCO F14745 [1,0,0,0,0,0|0,0,3]=4 7 B7R0.1 C=CC\C=C\CCC T72633 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.1 CNCCCCCO AT11157 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.1 CNCCCCCO AT11158 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.1 COCCNCCO AT12488 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.1 COCCOCCN F50617 [1,0,0,0,0,0|3,0,0]=4 12 B7R0.1 COCCOCCS AT10124 [1,0,0,0,0,0|2,1,0]=4 13 B7R0.1 C\C=C/CCCCC T72919 [1,0,0,0,0,0|0,0,2]=3 14 B7R0.1 NCCSCCCO AT25557 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.1 OCCCCCCI AT14272 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.1 OCCCNCCO FD7298 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.1 OCC\C=C\CCO AT19969 [1,0,0,0,0,0|1,0,0]=2 18 B9R0.2 CC(C)CCCCCCO D98911 [0,1,0,0,0,0|0,0,2]=3 19 B9R0.18 CCCCC(C)CCCC T71863 [0,1,0,0,0,0|1,0,2]=4 20 B9R0.45 C=CCCCCCCCC T73018 [0,1,0,0,0,0|1,0,2]=4 21 B9R0.45 NCCCCNCCCN T72522 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.45 NCCOCCOCCO D84703 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.45 OCCOCCOCCF A10821 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.45 OCCOCCOCCS C70223 [0,1,0,0,0,0|2,0,1]=4 25 B9R0.46 CCCCCC[C@@H](C)CC T72672 [0,1,0,0,0,0|1,0,2]=4 26 B9R0.46 CCCCCC[C@H](O)CO C16570 [0,1,0,0,0,0|0,0,2]=3 27 B9R0.46 CC[C@H](C)CCCCCO T71591 [0,1,0,0,0,0|0,0,2]=3 28 B9R0.46 OCCCCC[C@H](O)CO T72391 [0,1,0,0,0,0|1,0,2]=4 29 B9R1.5 N[C@H]1CCCCC[C@@H]1O AT10930 [0,0,0,1,0,0|1,0,2]=4 30 B9R1.8 CCC[C@H]1CCCCN1 F16887 [0,0,0,1,0,0|1,0,2]=4 31 B9R1.8 CNC[C@H]1CCCCO1 F16332 [0,0,0,1,0,0|1,0,2]=4 32 B9R1.8 NCC[C@H]1CCCCN1 D76613 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.8 NCC[C@H]1CCCCO1 SC1551 [0,0,0,1,0,0|1,0,2]=4 34 B9R1.8 OCCN1CCCCO1 72896 [0,0,0,1,0,0|2,0,0]=3 35 B9R1.8 OCC[C@H]1CCCOC1 AT23679 [0,0,0,1,0,0|1,0,2]=4 36 B9R1.8 OCC[C@H]1CNCCN1 27756 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.8 OCC[C@H]1CNCCO1 A50782 [0,0,0,1,0,0|2,0,1]=4 38 B9R1.8 OCC[C@H]1COCCN1 A50775 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.8 OCC[C@H]1COCCN1 C78196 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.12 BrCCCN1CCCC1 D88134 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.12 C=CCCC1=NCCO1 AC8910 [0,0,0,1,0,0|1,0,2]=4 42 B9R1.12 CCCC[C@H]1CCCN1 N12661 [0,0,0,1,0,0|1,0,2]=4 43 B9R1.12 CNCC[C@H]1CCCO1 F20641 [0,0,0,1,0,0|1,0,2]=4 44 B9R1.12 NCCCC1CCCC1 F20043 [0,0,0,1,0,0|1,0,2]=4 45 B9R1.12 NCCOC1CCCC1 AC3097 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.12 OCCO[C@H]1CCNC1 AT22525 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.14 OC[C@@H]1CNC[C@@H]1CO AT10998 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.14 OC[C@H]1CNC[C@@H]1CO AT10997 [0,0,0,1,0,0|2,0,1]=4 49 B9R1.15 CCC1CCCCC1C T72380 [0,0,0,1,0,0|1,0,2]=4 50 B9R1.15 CCC1CCCCC1O D90497 [0,0,0,1,0,0|0,0,2]=3 51 B9R1.15 CO[C@H]1CCCC[C@@H]1O A12017 [0,0,0,1,0,0|1,0,2]=4 52 B9R1.15 CO[C@H]1CCNC[C@@H]1O P16832 [0,0,0,1,0,0|2,0,1]=4 53 B9R1.15 C[C@@H]1OCCN[C@H]1CO 77689 [0,0,0,1,0,0|2,0,1]=4 54 B9R1.15 NCC1CCCCC1O C77667 [0,0,0,1,0,0|1,0,2]=4 55 B9R1.15 NC[C@@H]1CCNC[C@@H]1O P16189 [0,0,0,1,0,0|2,0,1]=4 56 B9R1.15 N[C@H]1CCCC[C@@H]1CO C80022 [0,0,0,1,0,0|1,0,2]=4 57 B9R1.15 OCC1CCNCC1O 33470 [0,0,0,1,0,0|2,0,1]=4 58 B9R1.15 OCC1CNCCC1O 33707 [0,0,0,1,0,0|2,0,1]=4 59 B9R1.15 OC[C@@H]1CCNC[C@@H]1O P17708 [0,0,0,1,0,0|2,0,1]=4 60 B9R1.15 OC[C@H]1CCNC[C@@H]1O P12895 [0,0,0,1,0,0|2,0,1]=4 61 B9R1.33 CN1N=CC=C1CCO AT15967 [0,0,0,1,0,0|2,0,1]=4 62 B9R1.83 OCCCOC[C@H]1CO1 AT11748 [0,0,0,1,0,0|2,0,1]=4 63 B9R1.89 OC[C@H]1CCCNCC1 73020 [0,0,0,1,0,0|1,0,2]=4 64 B6R0.6 CCNCCSC AT25567 [2,0,0,0,0,0|2,0,0]=4 65 B6R0.6 COCCCCN C77605 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.6 C\C=C/CCCCl T71143 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.6 NCCSCCO AT25550 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.6 OCCNCCO AB10274 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.6 OCCOCCI C77657 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.6 [2H]OCCCCC D99155 [2,0,0,0,0,0|2,0,0]=4 71 B8R0.1 CCCC[C@H](N)CCO D73273 [1,1,0,0,0,0|0,0,1]=3 72 B8R0.1 CCNC(=O)NCCO AT23087 [1,1,0,0,0,0|2,0,0]=4 73 B8R0.6 CC[C@H](C)CCCCO T72651 [1,1,0,0,0,0|0,0,1]=3 74 B8R0.7 CCCCNCC(=O)O D87235 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.7 [2H][C@H](Br)CCCCCC D99523 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.7 [2H][C@H](O)CCCCCC D99646 [1,1,0,0,0,0|0,0,1]=3 77 B10R0.4 CC(C)CCCCCCCO D98228 [0,2,0,0,0,0|0,0,2]=4 78 B10R0.22 [2H]C([2H])(O)CCCCCCC D98285 [0,2,0,0,0,0|0,0,2]=4 79 B10R0.74 CCCCCCC[C@H](O)CO T72466 [0,2,0,0,0,0|0,0,2]=4 80 B10R0.74 OCCCCCC[C@H](O)CO T72401 [0,2,0,0,0,0|0,0,2]=4 81 B10R0.71 OCCOCCCCCCCl D71999 [0,2,0,0,0,0|0,0,2]=4 82 B10R0.71 OCCSCCCSCCO T70373 [0,2,0,0,0,0|1,0,1]=4 83 B8R1.2 CC[C@H]1CCCCN1 N11156 [1,0,0,1,0,0|1,0,1]=4 84 B8R1.2 CC[C@H]1CNCCO1 D75750 [1,0,0,1,0,0|1,0,0]=3 85 B8R1.2 CC[C@H]1COCCN1 F19074 [1,0,0,1,0,0|2,0,0]=4 86 B8R1.2 CO[C@@H]1C=CCCC1 D91600 [1,0,0,1,0,0|2,0,0]=4 87 B8R1.2 ClC[C@H]1CNCCO1 F13328 [1,0,0,1,0,0|2,0,0]=4 88 B8R1.2 NC[C@@H]1CC=CCC1 C78101 [1,0,0,1,0,0|1,0,0]=3 89 B8R1.2 NC[C@H]1CCC=CO1 P10036 [1,0,0,1,0,0|2,0,0]=4 90 B8R1.2 OCC1=CCCCO1 S11090 [1,0,0,1,0,0|1,0,0]=3 91 B8R1.2 OC[C@H]1CNCCN1 I11797 [1,0,0,1,0,0|2,0,0]=4 92 B8R1.2 OC[C@H]1COCCO1 D82528 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.5 CC1CCNCC1O 38881 [1,0,0,1,0,0|1,0,0]=3 94 B8R1.5 CC1NCCCC1O W19147 [1,0,0,1,0,0|1,0,1]=4 95 B8R1.5 C[C@@H]1CCNC[C@@H]1O 38884 [1,0,0,1,0,0|1,0,0]=3 96 B8R1.5 C[C@@H]1CNCC[C@@H]1O A11539 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.5 C[C@H]1CCNC[C@@H]1O P12384 [1,0,0,1,0,0|1,0,0]=3 98 B8R1.5 C[C@H]1CCNC[C@@H]1O W19323 [1,0,0,1,0,0|1,0,0]=3 99 B8R1.5 NC1CC=CCC1N F16270 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.5 NC1CC=CCC1N F16271 [1,0,0,1,0,0|2,0,0]=4 101 B8R1.5 NC1CCCCC1O F13372 [1,0,0,1,0,0|1,0,1]=4 102 B8R1.5 NC1CCOCC1O AT20154 [1,0,0,1,0,0|2,0,0]=4 103 B8R1.5 N[C@@H]1CCCC[C@@H]1O F53834 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.5 N[C@H]1CC=CC[C@@H]1N F16350 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.5 N[C@H]1CC=CC[C@H]1N F14765 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.5 N[C@H]1CC=CC[C@H]1N F16267 [1,0,0,1,0,0|2,0,0]=4 107 B8R1.5 N[C@H]1CCNC[C@@H]1O D76889 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.5 N[C@H]1CCOC[C@@H]1O AT20174 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.5 N[C@H]1CCOC[C@@H]1O P19349 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.5 O[C@H]1CNCC[C@H]1O 37852 [1,0,0,1,0,0|2,0,0]=4 111 B8R1.8 CCCC1=NCCO1 T72500 [1,0,0,1,0,0|1,0,0]=3 112 B8R1.8 CCC[C@H]1CCCN1 N12832 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.8 NCCC1CCCC1 23497 [1,0,0,1,0,0|1,0,1]=4 114 B8R1.8 NCC[C@H]1CCCO1 AT11471 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.8 OCC[C@H]1CCCO1 56770 [1,0,0,1,0,0|1,0,1]=4 116 B8R1.8 OCC[C@H]1CCNC1 C16745 [1,0,0,1,0,0|1,0,1]=4 117 B8R1.8 OCC[C@H]1CCNC1 D84329 [1,0,0,1,0,0|1,0,1]=4 118 B8R1.10 OCCOC1COC1 C93352 [1,0,0,1,0,0|2,0,0]=4 119 B8R1.11 CC1COCC1CO 50120 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11485 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11487 [1,0,0,1,0,0|1,0,1]=4 122 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11488 [1,0,0,1,0,0|1,0,1]=4 123 B8R1.11 NC[C@@H]1COC[C@@H]1O P18479 [1,0,0,1,0,0|2,0,0]=4 124 B8R1.11 NC[C@H]1COC[C@@H]1O P18478 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.11 N[C@H]1CCC[C@H]1CO AT21374 [1,0,0,1,0,0|1,0,1]=4 126 B8R1.11 OC[C@H]1CNC[C@@H]1O AT10999 [1,0,0,1,0,0|2,0,0]=4 127 B8R1.11 OC[C@H]1OCC[C@@H]1O E71898 [1,0,0,1,0,0|2,0,0]=4 128 B8R1.12 CO[C@H]1CC[C@@H]1CO D79583 [1,0,0,1,0,0|1,0,1]=4 129 B8R1.22 C[C@H]1CCCCCN1 AT22104 [1,0,0,1,0,0|1,0,1]=4 130 B8R1.22 C[C@H]1CCNCCN1 AT20047 [1,0,0,1,0,0|2,0,0]=4 131 B8R1.22 C[C@H]1CCNCCN1 AT20048 [1,0,0,1,0,0|2,0,0]=4 132 B8R1.22 C[C@H]1CCNCCN1 AT20119 [1,0,0,1,0,0|2,0,0]=4 133 B8R1.22 N[C@H]1CCCCNC1 F13105 [1,0,0,1,0,0|2,0,0]=4 134 B8R1.22 O[C@H]1CCCCNC1 73004 [1,0,0,1,0,0|1,0,0]=3 135 B8R1.22 O[C@H]1CCCOCC1 55130 [1,0,0,1,0,0|1,0,1]=4 136 B8R1.22 O[C@H]1CNCCOC1 F13213 [1,0,0,1,0,0|2,0,0]=4 137 B8R1.36 CCCCC[C@H]1CO1 T72538 [1,0,0,1,0,0|0,0,1]=3 138 B10R1.10 CCC[C@H]1CC(=O)CCN1 C75784 [0,1,0,1,0,0|1,0,1]=4 139 B10R1.18 CC(C)C[C@H]1CNCCO1 F16046 [0,1,0,1,0,0|1,0,1]=4 140 B10R1.61 CN(C)[C@H]1CC=CC[C@@H]1N F50026 [0,1,0,1,0,0|2,0,0]=4 141 B10R1.61 CN(C)[C@H]1CC=CC[C@@H]1O F50045 [0,1,0,1,0,0|1,0,0]=3 142 B10R1.11 CCC[C@H](N)C1=CC=CO1 N16695 [0,1,0,1,0,0|0,0,2]=4 143 B10R1.11 CCC[C@H](N)C1=CC=CO1 N16696 [0,1,0,1,0,0|0,0,2]=4 144 B10R1.11 CCC[C@H](N)C1=CC=CO1 N16697 [0,1,0,1,0,0|0,0,2]=4 145 B10R1.11 NCCC(=O)N1CCCC1 C78391 [0,1,0,1,0,0|2,0,0]=4 146 B10R1.11 N[C@@H](CCO)C1CCCC1 N12965 [0,1,0,1,0,0|0,0,2]=4 147 B10R1.11 O=C(CCCl)N1CCCC1 C78373 [0,1,0,1,0,0|2,0,0]=4 148 B10R1.29 CCCC[C@H]1CCCC1=O O10708 [0,1,0,1,0,0|1,0,1]=4 149 B10R1.85 CCCC1OCC=CCO1 44476 [0,1,0,1,0,0|0,0,2]=4 150 B10R1.85 OCCC1CCCCCC1 E10088 [0,1,0,1,0,0|0,0,2]=4 151 B10R1.96 CCCN1C=CC(CO)=N1 AT14475 [0,1,0,1,0,0|1,0,1]=4 152 B10R1.377 NC1(CCO)CCCCC1 F51933 [0,1,0,1,0,0|0,0,2]=4 153 B10R1.4 NCCN1CCCCC1=O 71801 [0,1,0,1,0,0|2,0,0]=4 154 B10R1.4 O=C1CCCCN1CCO D96983 [0,1,0,1,0,0|1,0,0]=3 155 B10R1.17 COCC[C@H]1CCCCN1 32735 [0,1,0,1,0,0|1,0,1]=4 156 B10R1.17 OCCCC1=CCC=CC1 72320 [0,1,0,1,0,0|0,0,2]=4 157 B10R1.17 OCCCC1CCNCC1 I11792 [0,1,0,1,0,0|0,0,2]=4 158 B10R1.20 OC[C@H]1CC=CC[C@@H]1CO C13564 [0,1,0,1,0,0|1,0,0]=3 159 B10R1.15 N[C@@H](CO)C1CCCCC1 N11205 [0,1,0,1,0,0|0,0,2]=4 160 B10R2.61 O[C@@H]1C[C@H]2CCC[C@@H]1N2 P15058 [0,0,0,2,0,0|1,0,1]=4 161 B10R2.61 O[C@H]1C[C@H]2CCC[C@@H]1N2 P15059 [0,0,0,2,0,0|1,0,1]=4 162 B10R2.7 C1=CCC2CNCC2C1 F13335 [0,0,0,2,0,0|2,0,0]=4 163 B10R2.7 C1=CCC2CNCC2C1 P11375 [0,0,0,2,0,0|2,0,0]=4 164 B10R2.7 C1=CC[C@H]2CNC[C@H]2C1 F14019 [0,0,0,2,0,0|2,0,0]=4 165 B10R2.7 C1CC2CCOC2CN1 W19472 [0,0,0,2,0,0|1,0,1]=4 166 B10R2.7 C1CC2COCC2CN1 85311 [0,0,0,2,0,0|1,0,1]=4 167 B10R2.484 C1CC2(C1)CNCCO2 W16011 [0,0,0,2,0,0|1,0,1]=4 168 B10R2.3 O[C@H]1CCC12CCCC2 84854 [0,0,0,2,0,0|0,0,2]=4 169 B10R2.32 OC1CCC2CNCC12 C14365 [0,0,0,2,0,0|1,0,1]=4 170 B10R2.32 OC1CCC2CNCC12 F14273 [0,0,0,2,0,0|1,0,1]=4 171 B10R2.32 OC1CCN2CCCC12 D96831 [0,0,0,2,0,0|1,0,1]=4 172 B10R2.32 O[C@H]1CC[C@H]2CNC[C@@H]12 C77606 [0,0,0,2,0,0|1,0,1]=4 173 B10R2.32 O[C@H]1CC[C@H]2CNC[C@@H]12 P14020 [0,0,0,2,0,0|1,0,1]=4 174 B10R2.41 CN1C2C=CCC1CC2 C75478 [0,0,0,2,0,0|2,0,0]=4 175 B10R2.41 O[C@@H]1[C@H]2CC[C@@H]1CNC2 P12921 [0,0,0,2,0,0|1,0,1]=4 176 B10R2.41 O[C@H]1[C@H]2CC[C@@H]1CNC2 P12576 [0,0,0,2,0,0|1,0,1]=4 177 B10R2.109 OCC1CCC2CC2C1 AT14844 [0,0,0,2,0,0|0,0,2]=4