0 B7R0.1 C#CCCCCCN D76475 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.1 CCCNNCCC D79943 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.1 NCCCNCCS W12622 [0,0,0,0,0,0|2,1,0]=3 3 B7R0.1 NCCC\C=C\CO AT22200 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.1 NCCSSCCO C70186 [0,0,0,0,0,0|2,1,0]=3 5 B7R0.1 NOCCOCCO C70226 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.6 COCOCCN AC9200 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.6 Cl[13CH2][13CH2]N[13CH2][13CH2]Cl AT23538 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.6 NCCOCCS AT12749 [1,0,0,0,0,0|1,1,0]=3 9 B6R0.6 NNCCCCO AB9420 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.1 CCCC[C@H](N)CCO AT14318 [0,1,0,0,0,0|1,0,0]=2 11 B8R0.4 C#CCCCCCCBr AT14297 [0,1,0,0,0,0|2,0,1]=4 12 B8R0.4 C#CCCCCCCI AT14299 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.4 C#CCCCCCCN AT24987 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.4 C#CCCCCCCN D76981 [0,1,0,0,0,0|2,0,1]=4 15 B8R0.4 COCCOCCON C70681 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.6 CCCCOC(=O)C=O 39366 [0,1,0,0,0,0|0,0,3]=4 17 B8R0.7 NCCCOCC(F)F E72835 [0,1,0,0,0,0|2,0,0]=3 18 B8R1.2 C#C[C@@H]1CCCCO1 AT10034 [0,0,0,1,0,0|1,0,1]=3 19 B8R1.2 C#C[C@@H]1CCCCO1 AT10035 [0,0,0,1,0,0|1,0,1]=3 20 B8R1.2 C#C[C@@H]1CCCCO1 AT10036 [0,0,0,1,0,0|1,0,1]=3 21 B8R1.2 C#C[C@H]1CCCOC1 AT10092 [0,0,0,1,0,0|1,0,2]=4 22 B8R1.2 C#C[C@H]1CCCOC1 AT10093 [0,0,0,1,0,0|1,0,2]=4 23 B8R1.2 CC[C@H]1CCCCN1 I11451 [0,0,0,1,0,0|2,0,0]=3 24 B8R1.2 CC[C@H]1CNCCN1 77623 [0,0,0,1,0,0|2,0,0]=3 25 B8R1.2 FC[C@H]1CCCCN1 P14250 [0,0,0,1,0,0|2,0,0]=3 26 B8R1.2 FC[C@H]1CNCCN1 61665 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.2 FC[C@H]1CNCCN1 AT10420 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.2 FC[C@H]1CNCCN1 AT10423 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.2 FC[C@H]1CNCCN1 AT11400 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.2 FC[C@H]1CNCCN1 AT11401 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.2 N#C[C@@H]1CCCCN1 P10260 [0,0,0,1,0,0|2,0,1]=4 32 B8R1.2 N#C[C@@H]1CCCCN1 P14176 [0,0,0,1,0,0|2,0,1]=4 33 B8R1.2 N#C[C@@H]1CCCCN1 P17878 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.2 N#C[C@@H]1COCCN1 AT23926 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.2 N#C[C@@H]1COCCN1 C72094 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.2 NC[C@H]1CCCOC1 P12202 [0,0,0,1,0,0|2,0,0]=3 37 B8R1.2 NC[C@H]1CCCOC1 P12792 [0,0,0,1,0,0|2,0,0]=3 38 B8R1.2 NC[C@H]1CNCCO1 AT21336 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.2 NC[C@H]1CNCCO1 AT21337 [0,0,0,1,0,0|2,0,0]=3 40 B8R1.2 NC[C@H]1CNCCO1 AT21338 [0,0,0,1,0,0|2,0,0]=3 41 B8R1.2 O=C[C@H]1CCCOC1 AT10090 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.2 O=C[C@H]1CCCOC1 AT10091 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.2 OCC1=CCCOC1 AT26645 [0,0,0,1,0,0|2,0,1]=4 44 B8R1.2 OC[C@H]1CCC=CO1 AC9028 [0,0,0,1,0,0|0,0,2]=3 45 B8R1.2 OC[C@H]1CSCCN1 AT25274 [0,0,0,1,0,0|2,0,0]=3 46 B8R1.5 CC1CSCCC1N 70873 [0,0,0,1,0,0|2,1,0]=4 47 B8R1.5 C[C@@H]1CCCC[C@@H]1N FD10501 [0,0,0,1,0,0|2,0,0]=3 48 B8R1.5 C[C@@H]1CCNC[C@@H]1F AT23522 [0,0,0,1,0,0|2,0,0]=3 49 B8R1.5 C[C@@H]1CCNC[C@@H]1O P13523 [0,0,0,1,0,0|1,0,0]=2 50 B8R1.5 C[C@@H]1COCC[C@@H]1N CS2010 [0,0,0,1,0,0|2,0,0]=3 51 B8R1.5 C[C@@H]1COCC[C@@H]1N D75982 [0,0,0,1,0,0|2,0,0]=3 52 B8R1.5 C[C@H]1COCC[C@@H]1N P13195 [0,0,0,1,0,0|2,0,0]=3 53 B8R1.5 NC1CCCCC1F 72734 [0,0,0,1,0,0|3,0,0]=4 54 B8R1.5 NC1CCOCC1F C14730 [0,0,0,1,0,0|2,0,0]=3 55 B8R1.5 N[C@@H]1CCOC[C@@H]1F D75516 [0,0,0,1,0,0|2,0,0]=3 56 B8R1.5 N[C@@H]1CCOC[C@@H]1F P14712 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.5 N[C@@H]1CCOC[C@@H]1F P19435 [0,0,0,1,0,0|2,0,0]=3 58 B8R1.5 N[C@@H]1CCOC[C@@H]1O P13194 [0,0,0,1,0,0|1,0,0]=2 59 B8R1.5 N[C@@H]1CCOC[C@@H]1O P13230 [0,0,0,1,0,0|1,0,0]=2 60 B8R1.5 N[C@H]1CCNC[C@@H]1O D76966 [0,0,0,1,0,0|2,0,0]=3 61 B8R1.5 N[C@H]1COCCC1=O E73090 [0,0,0,1,0,0|2,0,1]=4 62 B8R1.5 OC1CNCCC1F 72696 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.5 O[C@@H]1CCOC[C@@H]1F P17831 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.5 O[C@@H]1CCOC[C@@H]1F P18924 [0,0,0,1,0,0|2,0,0]=3 65 B8R1.5 O[C@H]1CCNC[C@@H]1F P14099 [0,0,0,1,0,0|3,0,0]=4 66 B8R1.5 O[C@H]1CNCC[C@H]1O 39437 [0,0,0,1,0,0|2,0,0]=3 67 B8R1.8 BrCC[C@H]1CCCN1 C77427 [0,0,0,1,0,0|3,0,0]=4 68 B8R1.8 NCC[C@H]1CCCO1 AT11472 [0,0,0,1,0,0|2,0,0]=3 69 B8R1.8 NOCC1CCCC1 Y11655 [0,0,0,1,0,0|3,0,0]=4 70 B8R1.10 OCCCC1CCC1 F52481 [0,0,0,1,0,0|1,0,0]=2 71 B8R1.10 OCCNC1COC1 E72818 [0,0,0,1,0,0|2,0,0]=3 72 B8R1.10 OCCOC1CCC1 92926 [0,0,0,1,0,0|0,0,0]=1 73 B8R1.11 C#C[C@@H]1CCC[C@@H]1O AC1025 [0,0,0,1,0,0|1,0,2]=4 74 B8R1.11 CO[C@H]1COC[C@@H]1N D72866 [0,0,0,1,0,0|2,0,0]=3 75 B8R1.11 C[C@@H]1OCC[C@@H]1CN 73022 [0,0,0,1,0,0|3,0,0]=4 76 B8R1.11 NC1COCC1CO AT19653 [0,0,0,1,0,0|2,0,0]=3 77 B8R1.11 NC1COCC1CO AT19655 [0,0,0,1,0,0|2,0,0]=3 78 B8R1.11 NC[C@H]1COC[C@@H]1O P15682 [0,0,0,1,0,0|1,0,0]=2 79 B8R1.11 N[C@H]1CCC[C@@H]1CO AT21376 [0,0,0,1,0,0|2,0,0]=3 80 B8R1.11 N[C@H]1CCC[C@@H]1CO AT21377 [0,0,0,1,0,0|2,0,0]=3 81 B8R1.11 N[C@H]1COC[C@@H]1CO AT19661 [0,0,0,1,0,0|2,0,0]=3 82 B8R1.11 N[C@H]1COC[C@@H]1CO AT19676 [0,0,0,1,0,0|2,0,0]=3 83 B8R1.11 N[C@H]1COC[C@@H]1CO AT19677 [0,0,0,1,0,0|2,0,0]=3 84 B8R1.11 N[C@H]1COC[C@H]1CO AT19648 [0,0,0,1,0,0|2,0,0]=3 85 B8R1.11 N[C@H]1COC[C@H]1CO AT19656 [0,0,0,1,0,0|2,0,0]=3 86 B8R1.11 N[C@H]1COC[C@H]1CO AT19659 [0,0,0,1,0,0|2,0,0]=3 87 B8R1.11 OC[C@H]1CC=C[C@H]1O 52549 [0,0,0,1,0,0|2,0,1]=4 88 B8R1.11 OC[C@H]1CC=C[C@H]1O D77369 [0,0,0,1,0,0|2,0,1]=4 89 B8R1.11 OC[C@H]1CCC[C@@H]1F 73086 [0,0,0,1,0,0|2,0,0]=3 90 B8R1.12 CCN1CC[C@@H]1CN E73268 [0,0,0,1,0,0|3,0,0]=4 91 B8R1.13 COCC1CCC1N AT20685 [0,0,0,1,0,0|3,0,0]=4 92 B8R1.17 COC[C@H]1C[C@@H]1CN AT20748 [0,0,0,1,0,0|3,0,0]=4 93 B8R1.17 COC[C@H]1C[C@@H]1CN AT20754 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.17 NCCC1CC1CO AT22591 [0,0,0,1,0,0|2,0,0]=3 95 B8R1.22 C[C@H]1CCNCCN1 91998 [0,0,0,1,0,0|2,0,0]=3 96 B8R1.22 C[C@H]1CCNCCN1 91999 [0,0,0,1,0,0|2,0,0]=3 97 B8R1.22 C[C@H]1CCOCCN1 33399 [0,0,0,1,0,0|1,0,0]=2 98 B8R1.22 C[C@H]1CNCCCN1 D76103 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.22 C[C@H]1COCCCN1 AT11439 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.22 C[C@H]1COCCCN1 AT11440 [0,0,0,1,0,0|2,0,0]=3 101 B8R1.22 F[C@H]1CCCCNC1 72488 [0,0,0,1,0,0|2,0,0]=3 102 B8R1.22 F[C@H]1CCCCNC1 AT25232 [0,0,0,1,0,0|2,0,0]=3 103 B8R1.22 F[C@H]1CCCCNC1 AT25234 [0,0,0,1,0,0|2,0,0]=3 104 B8R1.22 NC1CNCCNC1 D86033 [0,0,0,1,0,0|3,0,0]=4 105 B8R1.22 OC1CNCCNC1 AT21564 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.22 O[C@H]1CCCCNC1 AT25228 [0,0,0,1,0,0|1,0,0]=2 107 B8R1.22 O[C@H]1CCCCNC1 AT25231 [0,0,0,1,0,0|1,0,0]=2 108 B8R1.22 O[C@H]1CCCNCC1 AT25235 [0,0,0,1,0,0|2,0,0]=3 109 B8R1.22 O[C@H]1CCCNCC1 AT25242 [0,0,0,1,0,0|2,0,0]=3 110 B8R1.22 O[C@H]1CNCCOC1 AT25211 [0,0,0,1,0,0|1,0,0]=2 111 B8R1.22 O[C@H]1CNCCOC1 AT25212 [0,0,0,1,0,0|1,0,0]=2 112 B8R1.22 O[C@H]1CNCCOC1 AT25213 [0,0,0,1,0,0|1,0,0]=2 113 B8R1.22 SC1CCCCCC1 D76599 [0,0,0,1,0,0|1,1,0]=3 114 B8R1.36 NOCCCC1CC1 AT26811 [0,0,0,1,0,0|3,0,0]=4 115 B5R0.2 CCNCCS AT25561 [2,0,0,0,0,0|1,1,0]=4 116 B5R0.2 CCOCC=O AT18655 [2,0,0,0,0,0|0,0,2]=4 117 B5R0.2 CNCCCF AT22549 [2,0,0,0,0,0|2,0,0]=4 118 B5R0.2 NCCCCF D75976 [2,0,0,0,0,0|2,0,0]=4 119 B5R0.2 NCCCCS AT25915 [2,0,0,0,0,0|1,1,0]=4 120 B7R0.3 C=CCC[C@H](N)CO D75109 [1,1,0,0,0,0|0,0,2]=4 121 B7R0.3 C[C@H](CN)CCCO AC9867 [1,1,0,0,0,0|1,0,0]=3 122 B7R0.3 C\C=C(/C)CCCC T72329 [1,1,0,0,0,0|1,0,1]=4 123 B7R0.4 CCCCC[13C](=O)O 41454 [1,1,0,0,0,0|0,0,1]=3 124 B7R0.4 CNCCOC(F)F AT24686 [1,1,0,0,0,0|2,0,0]=4 125 B7R0.4 C[S@](=O)CCCCN AT23964 [1,1,0,0,0,0|2,0,0]=4 126 B7R0.4 FC(F)COCCS AT25479 [1,1,0,0,0,0|1,1,0]=4 127 B7R0.4 FC(F)OCCCBr AT14903 [1,1,0,0,0,0|2,0,0]=4 128 B7R0.4 O=C(O)COCCBr C70239 [1,1,0,0,0,0|1,0,1]=4 129 B7R0.4 O=C(O)COCCF AT25496 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.7 CCC[C@H](O)COC D77523 [1,1,0,0,0,0|2,0,0]=4 131 B9R0.4 CCCC[C@H](C)CC(=O)O AC9392 [0,2,0,0,0,0|1,0,1]=4 132 B9R0.2 CNCCOCCC(=O)O C70436 [0,2,0,0,0,0|1,0,0]=3 133 B9R0.45 CNCCOCCN=[N+]=[N-] C70238 [0,2,0,0,0,0|2,0,0]=4 134 B9R0.46 COC(=O)CCOCCO C70644 [0,2,0,0,0,0|0,0,1]=3 135 B7R1.1 C#C[C@@H]1CCCO1 AT10094 [1,0,0,1,0,0|0,0,2]=4 136 B7R1.1 C#C[C@@H]1CCCO1 AT10095 [1,0,0,1,0,0|0,0,2]=4 137 B7R1.1 C#C[C@@H]1CCCO1 AT10096 [1,0,0,1,0,0|0,0,2]=4 138 B7R1.1 C#C[C@H]1CCOC1 AT10097 [1,0,0,1,0,0|0,0,2]=4 139 B7R1.1 C#C[C@H]1CCOC1 AT10098 [1,0,0,1,0,0|0,0,2]=4 140 B7R1.1 CC[C@H]1CCCN1 RB4030 [1,0,0,1,0,0|1,0,0]=3 141 B7R1.1 FC[C@H]1CCCN1 P12557 [1,0,0,1,0,0|2,0,0]=4 142 B7R1.1 FC[C@H]1CCNC1 AT23179 [1,0,0,1,0,0|2,0,0]=4 143 B7R1.1 NO[C@H]1CCOC1 97657 [1,0,0,1,0,0|2,0,0]=4 144 B7R1.1 O=C[C@@H]1CCCO1 98506 [1,0,0,1,0,0|0,0,2]=4 145 B7R1.1 O=C[C@@H]1CCCO1 98507 [1,0,0,1,0,0|0,0,2]=4 146 B7R1.1 O=C[C@H]1CCOC1 58457 [1,0,0,1,0,0|1,0,1]=4 147 B7R1.1 O=C[C@H]1CCOC1 58458 [1,0,0,1,0,0|1,0,1]=4 148 B7R1.1 OC[C@H]1CCON1 AT14857 [1,0,0,1,0,0|2,0,0]=4 149 B7R1.3 C[C@H]1CNCCS1 AT10752 [1,0,0,1,0,0|1,1,0]=4 150 B7R1.3 C[C@H]1CSCCN1 AT10757 [1,0,0,1,0,0|1,1,0]=4 151 B7R1.3 N[C@@H]1CCCCN1 F13375 [1,0,0,1,0,0|2,0,0]=4 152 B7R1.4 CC1CNCC1N AT23640 [1,0,0,1,0,0|2,0,0]=4 153 B7R1.4 CC1NCCC1O 94946 [1,0,0,1,0,0|1,0,0]=3 154 B7R1.4 CC1NCCC1O AT22499 [1,0,0,1,0,0|1,0,0]=3 155 B7R1.4 C[C@@H]1COC[C@@H]1O 73075 [1,0,0,1,0,0|0,0,0]=2 156 B7R1.4 C[C@@H]1NCC[C@@H]1O AT22514 [1,0,0,1,0,0|1,0,0]=3 157 B7R1.4 C[C@@H]1NCC[C@@H]1O C90248 [1,0,0,1,0,0|1,0,0]=3 158 B7R1.4 C[C@H]1CNC[C@@H]1N AT23637 [1,0,0,1,0,0|2,0,0]=4 159 B7R1.4 C[C@H]1CNC[C@@H]1N AT23638 [1,0,0,1,0,0|2,0,0]=4 160 B7R1.4 C[C@H]1CNC[C@@H]1N AT23639 [1,0,0,1,0,0|2,0,0]=4 161 B7R1.4 C[C@H]1CNC[C@@H]1O P12669 [1,0,0,1,0,0|1,0,0]=3 162 B7R1.4 C[C@H]1COC[C@@H]1N D72913 [1,0,0,1,0,0|1,0,0]=3 163 B7R1.4 C[C@H]1NCC[C@@H]1O AT23994 [1,0,0,1,0,0|1,0,0]=3 164 B7R1.4 NC1COCC1F E72312 [1,0,0,1,0,0|2,0,0]=4 165 B7R1.4 N[C@@H]1COC[C@@H]1F D72819 [1,0,0,1,0,0|2,0,0]=4 166 B7R1.4 N[C@@H]1CSC[C@@H]1O D72825 [1,0,0,1,0,0|1,1,0]=4 167 B7R1.4 N[C@H]1CCC[C@H]1N F16268 [1,0,0,1,0,0|2,0,0]=4 168 B7R1.4 N[C@H]1COC[C@@H]1O AT26726 [1,0,0,1,0,0|1,0,0]=3 169 B7R1.4 N[C@H]1CSC[C@@H]1O D72826 [1,0,0,1,0,0|1,1,0]=4 170 B7R1.5 CCC[C@@H]1ON1C C11697 [1,0,0,1,0,0|1,0,0]=3 171 B7R1.5 CCO[C@H]1C[C@@H]1N AT11448 [1,0,0,1,0,0|1,0,0]=3 172 B7R1.6 NCCC1CNC1 AC9109 [1,0,0,1,0,0|2,0,0]=4 173 B7R1.7 OCCOC1CC1 AT11518 [1,0,0,1,0,0|0,0,0]=2 174 B7R1.8 COC1CCC1N AT20027 [1,0,0,1,0,0|2,0,0]=4 175 B7R1.8 CO[C@H]1CC[C@@H]1N AT20051 [1,0,0,1,0,0|2,0,0]=4 176 B7R1.8 CO[C@H]1CC[C@@H]1N AT20055 [1,0,0,1,0,0|2,0,0]=4 177 B7R1.8 CO[C@H]1CC[C@H]1N AT20049 [1,0,0,1,0,0|2,0,0]=4 178 B7R1.8 CO[C@H]1CC[C@H]1N AT20056 [1,0,0,1,0,0|2,0,0]=4 179 B7R1.8 CO[C@H]1CC[C@H]1N AT20057 [1,0,0,1,0,0|2,0,0]=4 180 B7R1.8 NC[C@H]1CC[C@@H]1O AT20432 [1,0,0,1,0,0|1,0,0]=3 181 B7R1.8 OC[C@@H]1CC[C@@H]1O P19439 [1,0,0,1,0,0|1,0,0]=3 182 B7R1.9 C#CC1CC1CO 70206 [1,0,0,1,0,0|0,0,2]=4 183 B7R1.9 NC[C@H]1C[C@@H]1CO AT20739 [1,0,0,1,0,0|1,0,0]=3 184 B7R1.9 OC[C@H]1C[C@@H]1CO AT12393 [1,0,0,1,0,0|1,0,0]=3 185 B9R1.2 CC1CNCC(CO)O1 AT18644 [0,1,0,1,0,0|1,0,0]=3 186 B9R1.2 CCC1COCC(C)N1 F18880 [0,1,0,1,0,0|1,0,0]=3 187 B9R1.2 CC[C@H]1COC[C@H](C)N1 F19142 [0,1,0,1,0,0|1,0,0]=3 188 B9R1.2 CO[C@H]1CCC[C@H](O)C1 P18694 [0,1,0,1,0,0|2,0,0]=4 189 B9R1.2 C[C@@H]1CNC[C@H](CO)O1 AT18648 [0,1,0,1,0,0|1,0,0]=3 190 B9R1.2 C[C@H]1CNC[C@H](CO)O1 AT18646 [0,1,0,1,0,0|1,0,0]=3 191 B9R1.2 C[C@H]1CNC[C@H](CO)O1 AT18647 [0,1,0,1,0,0|1,0,0]=3 192 B9R1.2 O=C1CCC[C@H](CO)N1 C14538 [0,1,0,1,0,0|1,0,1]=4 193 B9R1.2 O=C1CCC[C@H](CO)N1 P11606 [0,1,0,1,0,0|1,0,1]=4 194 B9R1.2 O=C1CCO[C@@H](CO)C1 C91884 [0,1,0,1,0,0|0,0,1]=3 195 B9R1.7 NCCN1CC[C@H](F)C1 AT15663 [0,1,0,1,0,0|2,0,0]=4 196 B9R1.7 NCCN1CC[C@H](F)C1 AT15664 [0,1,0,1,0,0|2,0,0]=4 197 B9R1.8 ClCCC1CCOCC1 W16120 [0,1,0,1,0,0|2,0,0]=4 198 B9R1.8 FCCC1CCNCC1 E73103 [0,1,0,1,0,0|2,0,0]=4 199 B9R1.8 FCCN1CCNCC1 F30109 [0,1,0,1,0,0|2,0,0]=4 200 B9R1.8 N#CC[C@H]1COCCN1 AT23924 [0,1,0,1,0,0|1,0,1]=4 201 B9R1.8 N#CC[C@H]1COCCO1 AT10086 [0,1,0,1,0,0|0,0,1]=3 202 B9R1.8 N#CC[C@H]1COCCO1 AT10087 [0,1,0,1,0,0|0,0,1]=3 203 B9R1.8 NCC[C@H]1CNCCO1 AT15449 [0,1,0,1,0,0|1,0,0]=3 204 B9R1.8 NCC[C@H]1COCCO1 AT10082 [0,1,0,1,0,0|0,0,0]=2 205 B9R1.8 NCC[C@H]1COCCO1 AT10083 [0,1,0,1,0,0|0,0,0]=2 206 B9R1.8 NCC[C@H]1COCCO1 AT10084 [0,1,0,1,0,0|0,0,0]=2 207 B9R1.8 OCC[C@H]1COCCN1 62954 [0,1,0,1,0,0|1,0,0]=3 208 B9R1.12 COCC[C@H]1CCCN1 37988 [0,1,0,1,0,0|2,0,0]=4 209 B9R1.12 NNCCN1CCCC1 D88038 [0,1,0,1,0,0|2,0,0]=4 210 B9R1.15 C#CC1CCCCC1O D76432 [0,1,0,1,0,0|1,0,1]=4 211 B9R1.15 CC1NCCCC1CO 72651 [0,1,0,1,0,0|1,0,0]=3 212 B9R1.15 CO[C@H]1CCNC[C@H]1O P15158 [0,1,0,1,0,0|1,0,0]=3 213 B9R1.15 CO[C@H]1CCNC[C@H]1O P15743 [0,1,0,1,0,0|1,0,0]=3 214 B9R1.15 CO[C@H]1COCCC1=O D75195 [0,1,0,1,0,0|1,0,1]=4 215 B9R1.15 CO[C@H]1COCC[C@H]1N P15833 [0,1,0,1,0,0|1,0,0]=3 216 B9R1.15 CO[C@H]1COCC[C@H]1N P19285 [0,1,0,1,0,0|1,0,0]=3 217 B9R1.15 C[C@H]1CCCC[C@@H]1NN C92106 [0,1,0,1,0,0|2,0,0]=4 218 B9R1.15 NC[C@H]1CCNC[C@@H]1O P13744 [0,1,0,1,0,0|1,0,0]=3 219 B9R1.15 N[C@H]1CCCC[C@@H]1CO AT25975 [0,1,0,1,0,0|1,0,0]=3 220 B9R1.15 N[C@H]1CCCC[C@H]1CO AT26297 [0,1,0,1,0,0|1,0,0]=3 221 B9R1.15 O=C1CCCC[C@@H]1CO 62260 [0,1,0,1,0,0|1,0,0]=3 222 B9R1.15 OC[C@@H]1CCNC[C@@H]1F P15644 [0,1,0,1,0,0|2,0,0]=4 223 B9R1.22 CO[C@H]1C[C@@H](N)C[C@H]1O AT24179 [0,1,0,1,0,0|2,0,0]=4 224 B9R1.22 N[C@H]1C[C@H](O)[C@H](CO)C1 D72286 [0,1,0,1,0,0|2,0,0]=4 225 B9R1.22 N[C@H]1C[C@H](O)[C@H](CO)C1 D72566 [0,1,0,1,0,0|2,0,0]=4 226 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 81440 [0,1,0,1,0,0|1,0,1]=4 227 B9R1.33 CN1CCC[C@@H]1CCN D96505 [0,1,0,1,0,0|2,0,0]=4 228 B9R1.33 CN1CCC[C@@H]1CCN O10200 [0,1,0,1,0,0|2,0,0]=4 229 B9R1.33 COC[C@H]1CNC[C@@H]1O AT26366 [0,1,0,1,0,0|1,0,0]=3 230 B9R1.48 C[C@H]1CNCC[C@@H](C)O1 E72987 [0,1,0,1,0,0|1,0,0]=3 231 B9R1.58 OCCN1CC(CF)C1 AT12842 [0,1,0,1,0,0|2,0,0]=4 232 B9R1.58 OCCN1CC(CF)C1 AT13023 [0,1,0,1,0,0|2,0,0]=4 233 B9R1.73 NCC[C@H](O)C1CCC1 AT26524 [0,1,0,1,0,0|2,0,0]=4 234 B9R1.73 N[C@@H](CCO)C1CCC1 F53573 [0,1,0,1,0,0|1,0,0]=3 235 B9R1.73 N[C@@H](CCO)C1CCC1 F53753 [0,1,0,1,0,0|1,0,0]=3 236 B9R1.117 NC1(CCCO)COC1 D75925 [0,1,0,1,0,0|2,0,0]=4 237 B9R1.134 CCC[N+]1(C)CCCC1 Y14707 [0,1,0,1,0,0|2,0,0]=4 238 B9R1.5 CC1CCNCCC1O 73005 [0,1,0,1,0,0|1,0,0]=3 239 B9R1.5 OC1CNCCCC1F 72996 [0,1,0,1,0,0|1,0,0]=3 240 B9R1.5 O[C@H]1CCCCC[C@@H]1O D88147 [0,1,0,1,0,0|1,0,0]=3 241 B9R1.14 CC[C@H]1CNC[C@@H]1CO P17771 [0,1,0,1,0,0|1,0,0]=3 242 B9R1.14 CO[C@H]1CNC[C@@H]1OC D72738 [0,1,0,1,0,0|2,0,0]=4 243 B9R1.16 C=CCCC[C@H]1C[C@@H]1O C12691 [0,1,0,1,0,0|1,0,1]=4 244 B9R1.89 C#C[C@H]1CCCCNC1 E73260 [0,1,0,1,0,0|2,0,0]=4 245 B9R1.89 N#C[C@H]1CCCCNC1 91456 [0,1,0,1,0,0|2,0,0]=4 246 B9R1.89 OC[C@H]1CCNCCO1 AT16149 [0,1,0,1,0,0|0,0,0]=2 247 B9R1.1 CC[C@H]1CC[C@@H](N)CC1 AT14261 [0,1,0,1,0,0|2,0,0]=4 248 B9R1.1 C[C@@H]1CC[C@H](CO)CN1 AT19869 [0,1,0,1,0,0|2,0,0]=4 249 B9R1.1 C[C@@H]1CN[C@@H](CO)CN1 AT17312 [0,1,0,1,0,0|2,0,0]=4 250 B9R1.1 C[C@@H]1CO[C@@H](CO)CN1 AT20473 [0,1,0,1,0,0|1,0,0]=3 251 B9R1.1 C[C@@H]1CO[C@@H](CO)CN1 AT20474 [0,1,0,1,0,0|1,0,0]=3 252 B9R1.1 C[C@@H]1CO[C@@H](CO)CN1 AT20476 [0,1,0,1,0,0|1,0,0]=3 253 B9R1.1 C[C@H]1CC[C@H](CO)CN1 90462 [0,1,0,1,0,0|2,0,0]=4 254 B9R1.1 C[C@H]1CN[C@@H](CO)CN1 AT17305 [0,1,0,1,0,0|2,0,0]=4 255 B9R1.1 C[C@H]1CN[C@@H](CO)CN1 AT17308 [0,1,0,1,0,0|2,0,0]=4 256 B9R1.1 C[C@H]1CO[C@@H](CO)CN1 AT20436 [0,1,0,1,0,0|1,0,0]=3 257 B9R1.1 C[C@H]1CO[C@@H](CO)CN1 AT20472 [0,1,0,1,0,0|1,0,0]=3 258 B9R1.1 C[C@H]1CO[C@@H](CO)CN1 AT20475 [0,1,0,1,0,0|1,0,0]=3 259 B9R1.1 NC[C@H]1CC[C@H](F)CC1 AT24885 [0,1,0,1,0,0|2,0,0]=4 260 B9R1.1 OCC1CCC(F)CC1 AT22097 [0,1,0,1,0,0|1,0,0]=3 261 B9R1.1 OC[C@H]1CC[C@H](F)CC1 AT24883 [0,1,0,1,0,0|1,0,0]=3 262 B9R1.3 CC1COCC(C)C1N AC9393 [0,1,0,1,0,0|2,0,0]=4 263 B9R1.11 N[C@@H](CO)C1CCCC1 F16947 [0,1,0,1,0,0|1,0,0]=3 264 B9R1.21 CO[C@@H]1CN[C@H](CO)C1 AT22834 [0,1,0,1,0,0|2,0,0]=4 265 B9R1.118 C[C@]1(CO)COCCN1 D85987 [0,1,0,1,0,0|2,0,0]=4 266 B9R1.118 OC[C@]1(F)CCCOC1 P14342 [0,1,0,1,0,0|2,0,0]=4 267 B9R1.132 OC[C@@H]1NC[C@H](O)[C@H]1O C91319 [0,1,0,1,0,0|2,0,0]=4 268 B9R1.132 OC[C@@H]1SC[C@@H](O)[C@H]1O F12851 [0,1,0,1,0,0|1,1,0]=4 269 B9R1.132 OC[C@@H]1SC[C@H](O)[C@H]1O 95518 [0,1,0,1,0,0|1,1,0]=4 270 B9R1.6 C[C@H](N)C1CCCCO1 79890 [0,1,0,1,0,0|1,0,0]=3 271 B9R1.6 C[C@H](N)C1CCCCO1 79892 [0,1,0,1,0,0|1,0,0]=3 272 B9R1.6 C[C@H](N)C1CCCCO1 79893 [0,1,0,1,0,0|1,0,0]=3 273 B9R1.6 C[C@H](O)C1CCCCC1 AT26083 [0,1,0,1,0,0|1,0,0]=3 274 B9R1.6 C[C@H](O)C1CCNCC1 C77461 [0,1,0,1,0,0|2,0,0]=4 275 B9R1.6 FC(F)[C@@H]1CNCCO1 AT24438 [0,1,0,1,0,0|2,0,0]=4 276 B9R1.6 FC(F)[C@@H]1CNCCO1 AT24439 [0,1,0,1,0,0|2,0,0]=4 277 B9R1.6 FC(F)[C@@H]1CNCCO1 AT24440 [0,1,0,1,0,0|2,0,0]=4 278 B9R1.13 C[C@H](O)CN1CCCC1 AT24867 [0,1,0,1,0,0|1,0,0]=3 279 B9R1.24 OC[C@H]1COCC1(F)F D97068 [0,1,0,1,0,0|2,0,0]=4 280 B9R1.40 CC1(F)CCNCC1F 73154 [0,1,0,1,0,0|2,0,0]=4 281 B9R1.40 C[C@@H]1CCNC[C@]1(C)O 73177 [0,1,0,1,0,0|1,0,0]=3 282 B9R1.40 C[C@H]1CCNC[C@]1(C)O 73178 [0,1,0,1,0,0|1,0,0]=3 283 B9R1.40 C[C@]1(O)CCNC[C@@H]1F 73152 [0,1,0,1,0,0|2,0,0]=4 284 B9R1.40 C[C@]1(O)CCNC[C@@H]1F C90117 [0,1,0,1,0,0|2,0,0]=4 285 B9R1.40 C[C@]1(O)CCNC[C@@H]1F E71828 [0,1,0,1,0,0|2,0,0]=4 286 B9R1.40 N[C@H]1CCOCC1(F)F AT20157 [0,1,0,1,0,0|2,0,0]=4 287 B9R1.40 N[C@H]1COCCC1(F)F AT12461 [0,1,0,1,0,0|2,0,0]=4 288 B9R1.41 CC(O)C1CCCN1C AT23389 [0,1,0,1,0,0|2,0,0]=4 289 B9R1.41 CC1CCNC1C(=O)O E72830 [0,1,0,1,0,0|1,0,1]=4 290 B9R1.41 CN(C)[C@@H]1CCC[C@@H]1O AT26861 [0,1,0,1,0,0|2,0,0]=4 291 B9R1.41 CN(C)[C@@H]1CCC[C@@H]1O F50029 [0,1,0,1,0,0|2,0,0]=4 292 B9R1.41 C[C@@H](O)[C@@H]1CCCN1C AT23383 [0,1,0,1,0,0|2,0,0]=4 293 B9R1.41 C[C@@H](O)[C@@H]1CCCN1C AT23388 [0,1,0,1,0,0|2,0,0]=4 294 B9R1.41 C[C@H](O)[C@@H]1CCCN1C AT23387 [0,1,0,1,0,0|2,0,0]=4 295 B9R1.77 OCCC[C@H]1CC1(F)F AT23751 [0,1,0,1,0,0|2,0,0]=4 296 B9R1.84 O=C(O)COC1CNC1 AT23441 [0,1,0,1,0,0|1,0,1]=4 297 B9R1.96 CN(C)[C@H]1CC[C@@H]1CO P18110 [0,1,0,1,0,0|2,0,0]=4 298 B9R1.96 CN(C)[C@H]1CC[C@H]1CO P18111 [0,1,0,1,0,0|2,0,0]=4 299 B9R1.148 CC1(C)CCCCNC1 AT20042 [0,1,0,1,0,0|2,0,0]=4 300 B9R1.148 C[C@]1(F)CCCCNC1 73124 [0,1,0,1,0,0|2,0,0]=4 301 B9R1.148 C[C@]1(F)CNCCOC1 73161 [0,1,0,1,0,0|2,0,0]=4 302 B9R1.148 C[C@]1(N)CCCCNC1 AT24711 [0,1,0,1,0,0|2,0,0]=4 303 B9R1.148 C[C@]1(N)CCCNCC1 AT24712 [0,1,0,1,0,0|2,0,0]=4 304 B9R1.148 FC1(F)CCCCNC1 AT11198 [0,1,0,1,0,0|2,0,0]=4 305 B9R2.47 OCC1CC2CC2C1 AT24727 [0,0,0,2,0,0|1,0,0]=3 306 B9R2.49 C1CC2CCC1NO2 E73124 [0,0,0,2,0,0|2,0,0]=4 307 B9R2.49 C1CC2CNC1CN2 70843 [0,0,0,2,0,0|2,0,0]=4 308 B9R2.49 C1CC2CNC1CO2 38922 [0,0,0,2,0,0|1,0,0]=3 309 B9R2.49 C1CC2CNC1CO2 D73156 [0,0,0,2,0,0|1,0,0]=3 310 B9R2.50 C1CC2CNC2CN1 D72805 [0,0,0,2,0,0|2,0,0]=4 311 B9R2.50 C1CNC2CCC2C1 D72868 [0,0,0,2,0,0|2,0,0]=4 312 B9R2.50 C1CNC2CCC2N1 AT20511 [0,0,0,2,0,0|2,0,0]=4 313 B9R2.50 C1CNC2CNC2C1 P12589 [0,0,0,2,0,0|2,0,0]=4 314 B9R2.50 C1CN[C@H]2CC[C@H]2C1 AT11646 [0,0,0,2,0,0|2,0,0]=4 315 B9R2.50 C1C[C@H]2CC[C@H]2CN1 AT11750 [0,0,0,2,0,0|2,0,0]=4 316 B9R2.53 OC1[C@@H]2CNC[C@H]1C2 P11873 [0,0,0,2,0,0|2,0,0]=4 317 B9R2.56 NC[C@]12COC[C@H]1C2 E73308 [0,0,0,2,0,0|2,0,0]=4 318 B9R2.56 OCC12CC1CCN2 57761 [0,0,0,2,0,0|1,0,0]=3 319 B9R2.56 OCC12CNCC1C2 P13340 [0,0,0,2,0,0|2,0,0]=4 320 B9R2.65 OC[C@H]1[C@H]2CNC[C@@H]12 P19073 [0,0,0,2,0,0|2,0,0]=4 321 B9R2.68 C1CC2CNCC1C2 AC8006 [0,0,0,2,0,0|2,0,0]=4 322 B9R2.68 C1CC2CSCC1N2 D72940 [0,0,0,2,0,0|1,1,0]=4 323 B9R2.68 C1C[C@@H]2COC[C@H]1N2 CS3372 [0,0,0,2,0,0|1,0,0]=3 324 B9R2.123 NC1C2CCCCC12 AT23098 [0,0,0,2,0,0|2,0,0]=4 325 B9R2.174 C1CNC2(CC2)CN1 P10457 [0,0,0,2,0,0|2,0,0]=4 326 B9R2.174 C1CNCC2(C1)CC2 P11720 [0,0,0,2,0,0|2,0,0]=4 327 B9R2.174 C1COC2(CC2)CN1 AC9130 [0,0,0,2,0,0|1,0,0]=3 328 B9R2.174 C1COCC2(CC2)N1 33455 [0,0,0,2,0,0|1,0,0]=3 329 B9R2.6 CC12CCNCC1C2 P12998 [0,0,0,2,0,0|2,0,0]=4 330 B9R2.6 NC12CNCCC1C2 D73115 [0,0,0,2,0,0|2,0,0]=4 331 B9R2.19 N[C@H]1CCC2CC1C2 AT22816 [0,0,0,2,0,0|2,0,0]=4 332 B9R2.19 N[C@H]1COC2CC1C2 AT11674 [0,0,0,2,0,0|1,0,0]=3 333 B9R2.19 O[C@H]1CCC2CC1C2 AT22815 [0,0,0,2,0,0|1,0,0]=3 334 B9R2.39 FC1CN2CCC1C2 D76228 [0,0,0,2,0,0|2,0,0]=4 335 B9R2.39 N[C@H]1C[C@H]2CC[C@@H]1C2 AT24376 [0,0,0,2,0,0|2,0,0]=4 336 B9R2.39 N[C@H]1C[C@H]2CC[C@@H]1C2 AT24385 [0,0,0,2,0,0|2,0,0]=4 337 B9R2.39 OC1CC2CC1CN2 P13960 [0,0,0,2,0,0|2,0,0]=4 338 B9R2.39 OC1CC2CNC1C2 P12575 [0,0,0,2,0,0|2,0,0]=4 339 B9R2.39 O[C@@H]1CN2CC[C@@H]1C2 D76450 [0,0,0,2,0,0|1,0,0]=3 340 B9R2.39 O[C@H]1CN2CC[C@@H]1C2 D76442 [0,0,0,2,0,0|1,0,0]=3 341 B9R2.39 O[C@H]1C[C@@H]2CC[C@H]1N2 D73085 [0,0,0,2,0,0|2,0,0]=4 342 B9R2.39 O[C@H]1C[C@H]2CC[C@@H]1N2 P14683 [0,0,0,2,0,0|2,0,0]=4 343 B9R2.109 F[C@H]1CNC[C@@H]2C[C@H]12 W14422 [0,0,0,2,0,0|2,0,0]=4 344 B9R2.1 N[C@H]1CC12CCCC2 F53640 [0,0,0,2,0,0|2,0,0]=4 345 B9R2.3 C1C[C@@H]2OCC[C@@H]2N1 W14310 [0,0,0,2,0,0|2,0,0]=4 346 B9R2.3 C1C[C@H]2CCN[C@H]2C1 E73393 [0,0,0,2,0,0|2,0,0]=4 347 B9R2.3 C1C[C@H]2CNC[C@@H]2C1 D76047 [0,0,0,2,0,0|2,0,0]=4 348 B9R2.3 C1NC[C@H]2COC[C@H]12 P17788 [0,0,0,2,0,0|2,0,0]=4 349 B9R2.3 C1NO[C@H]2COC[C@@H]12 E73377 [0,0,0,2,0,0|1,0,0]=3 350 B9R2.7 OC1CC2CNCC12 D72829 [0,0,0,2,0,0|2,0,0]=4 351 B9R2.173 C1CNC2(C1)CCC2 E73324 [0,0,0,2,0,0|2,0,0]=4 352 B9R2.173 C1CNC2(C1)CCC2 P11719 [0,0,0,2,0,0|2,0,0]=4 353 B9R2.91 C1CC([C@@H]2CCN2)C1 E73406 [0,0,0,2,0,0|2,0,0]=4 354 B9R2.140 N[C@H]1CCC12CCC2 84850 [0,0,0,2,0,0|2,0,0]=4 355 B9R2.140 O[C@H]1CCC12CNC2 P14659 [0,0,0,2,0,0|2,0,0]=4 356 B9R2.5 N[C@H]1CCCC12CC2 E73111 [0,0,0,2,0,0|2,0,0]=4 357 B9R2.5 N[C@H]1CCCC12CC2 F30522 [0,0,0,2,0,0|2,0,0]=4 358 B9R2.5 N[C@H]1CNCC12CC2 51069 [0,0,0,2,0,0|2,0,0]=4 359 B9R2.5 O[C@H]1CCCC12CC2 92335 [0,0,0,2,0,0|1,0,0]=3 360 B9R2.5 O[C@H]1CCNC12CC2 AT23563 [0,0,0,2,0,0|2,0,0]=4 361 B9R2.33 NC1CC2CCC2C1 51188 [0,0,0,2,0,0|2,0,0]=4 362 B9R2.28 OCC[C@H]1CC12CC2 P14536 [0,0,0,2,0,0|1,0,0]=3