0 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,0,0,0,0,0|2,0,1]=3 1 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,0,0,0|2,0,1]=3 2 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,0,0,0,0,0|1,0,1]=2 3 B8R1.3 CC1CCC(CC1)N T138053 [0,0,0,0,0,0|1,0,1]=2 4 B8R1.3 CN1CCC(CC1)Cl CDS003957 [0,0,0,0,0,0|2,0,1]=3 5 B8R1.3 CN1CCC(CC1)N CDS000065 [0,0,0,0,0,0|2,0,1]=3 6 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,0,0,0,0,0|1,0,1]=2 7 B8R1.3 ClC1CCC(CC1)Cl PH011417 [0,0,0,0,0,0|2,0,1]=3 8 B8R1.3 N1CN(CNC1=S)C S513881 [0,0,0,0,0,0|3,1,0]=4 9 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,0,0,0|1,0,0]=1 10 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,0,0,0|2,0,0]=2 11 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,0,0,0,0,0|1,0,2]=3 12 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,0,0,0,0,0|1,0,2]=3 13 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,0,0,0|1,0,0]=1 14 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,0,0,0|2,0,0]=2 15 B7R1.3 BrC1CCSCC1 CBR02203 [1,0,0,0,0,0|2,0,0]=3 16 B7R1.3 CC1=CCCNC1 PHB00292 [1,0,0,0,0,0|2,0,1]=4 17 B7R1.3 CC1=CCNCC1 CBR01822 [1,0,0,0,0,0|1,0,2]=4 18 B7R1.3 CC1=NCCCN1 PH016717 [1,0,0,0,0,0|3,0,0]=4 19 B7R1.3 CC1=NCCCS1 PH000571 [1,0,0,0,0,0|3,0,0]=4 20 B7R1.3 CC1CNCCO1 CDS022716 [1,0,0,0,0,0|2,0,1]=4 21 B7R1.3 CC1NCCCS1 T149675 [1,0,0,0,0,0|2,0,1]=4 22 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,0,0,0|1,0,1]=3 23 B7R1.3 NC1CCCCC1 S512877 [1,0,0,0,0,0|1,0,1]=3 24 B7R1.3 NC1CCCCC1 S669822 [1,0,0,0,0,0|1,0,1]=3 25 B7R1.3 NC1CCCCC1 S926507 [1,0,0,0,0,0|1,0,1]=3 26 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,0,0,0|2,0,1]=4 27 B7R1.3 NC1CCOCC1 CDS006264 [1,0,0,0,0,0|2,0,0]=3 28 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,0,0,0|1,0,0]=2 29 B7R1.3 O=C1COCCN1 T160245 [1,0,0,0,0,0|2,0,0]=3 30 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,0,0,0|2,0,0]=3 31 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,0,0,0|2,0,0]=3 32 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,0,0,0|2,0,0]=3 33 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,0,0,0|2,0,0]=3 34 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,0,0,0|2,0,0]=3 35 B7R1.3 O=S1CCCSC1 S885002 [1,0,0,0,0,0|2,0,0]=3 36 B7R1.3 O=S1CCNCC1 CDS019871 [1,0,0,0,0,0|2,0,0]=3 37 B7R1.3 OC1CCCSC1 S461172 [1,0,0,0,0,0|1,0,2]=4 38 B7R1.3 SC1CCNCC1 PHB00269 [1,0,0,0,0,0|2,0,0]=3 39 B7R1.3 SC1CCOCC1 CDS023754 [1,0,0,0,0,0|2,0,0]=3 40 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,1,0,0,0,0|1,0,1]=3 41 B9R1.1 CCC1CCC(CC1)O S504939 [0,1,0,0,0,0|0,0,2]=3 42 B9R1.1 CCN1CCC(CC1)C S647713 [0,1,0,0,0,0|2,0,0]=3 43 B9R1.1 CCN1CCC(CC1)O CDS021469 [0,1,0,0,0,0|1,0,2]=4 44 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,1,0,0,0,0|0,0,2]=3 45 B9R1.1 CN1CC=C(CC1)C#N PH012750 [0,1,0,0,0,0|2,0,1]=4 46 B9R1.1 CN1CCC(CC1)CCl CBR01527 [0,1,0,0,0,0|2,0,0]=3 47 B9R1.1 CN1CCC(CC1)CN ANV00108 [0,1,0,0,0,0|2,0,0]=3 48 B9R1.1 CN1CCC(CC1)CN CDS006144 [0,1,0,0,0,0|2,0,0]=3 49 B9R1.1 COC1CC=C(CC1)C T196010 [0,1,0,0,0,0|1,0,1]=3 50 B9R1.1 COC1CCC(CC1)N CDS024278 [0,1,0,0,0,0|1,0,1]=3 51 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,1,0,0,0,0|0,0,1]=2 52 B9R1.1 N1CC(CCC1C)CC S361844 [0,1,0,0,0,0|2,0,1]=4 53 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,0,0,0|0,0,0]=1 54 B9R1.1 OC[C@H]1CC[C@@H](CC1)O T184683 [0,1,0,0,0,0|0,0,2]=3 55 B9R1.1 OC[C@H]1CC[C@H](CC1)O T184624 [0,1,0,0,0,0|0,0,2]=3 56 B9R1.10 CN1CCC(CC1)(C)O CDS020686 [0,1,0,0,0,0|2,0,0]=3 57 B9R1.10 NC1CCS(=O)(=O)CC1 CDS015587 [0,1,0,0,0,0|2,0,0]=3 58 B9R1.10 O=C1CCS(=O)(=O)CC1 SYX00405 [0,1,0,0,0,0|2,0,0]=3 59 B9R1.69 CC1CC(CCC1O)O PH007017 [0,1,0,0,0,0|1,0,2]=4 60 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,0,0,0|0,0,0]=1 61 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,0,0,0|0,0,2]=3 62 B9R1.69 CC1CN(CCN1C)C S365289 [0,1,0,0,0,0|3,0,0]=4 63 B9R1.69 CC1CNC(=O)NC1=O S412295 [0,1,0,0,0,0|2,0,1]=4 64 B9R1.69 CN1CCC(=O)NC1=S S859176 [0,1,0,0,0,0|2,0,1]=4 65 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,0,1,0,0,0|2,0,1]=4 67 B7R0.3 C(=O)C(=C)CCCC R425885 [0,0,1,0,0,0|2,0,1]=4 68 B7R0.3 C=C(CC)CCCC CDS000215 [0,0,1,0,0,0|1,0,0]=2 69 B7R0.3 C=CCCC(O)CC PH011335 [0,0,1,0,0,0|2,0,0]=3 70 B7R0.3 C=CCSC(C)CC S366307 [0,0,1,0,0,0|2,0,0]=3 71 B7R0.3 CCC#CC(=O)OC T242845 [0,0,1,0,0,0|1,0,2]=4 72 B7R0.3 CCCCC(N)CC CDS021471 [0,0,1,0,0,0|1,0,1]=3 73 B7R0.3 CCCNC(=O)CCl OTV000047 [0,0,1,0,0,0|2,0,0]=3 74 B7R0.3 CCCNC(=S)NC S512176 [0,0,1,0,0,0|2,1,0]=4 75 B7R0.3 CCCOC(=O)CBr PH011324 [0,0,1,0,0,0|2,0,0]=3 76 B7R0.3 CCCOC(=O)CCl S431443 [0,0,1,0,0,0|2,0,0]=3 77 B7R0.3 CCCOC(=O)CN PH019063 [0,0,1,0,0,0|2,0,0]=3 78 B7R0.3 CCCSC(C)CC S570672 [0,0,1,0,0,0|2,0,1]=4 79 B7R0.3 CCOCC(=O)OC EME00071 [0,0,1,0,0,0|2,0,0]=3 80 B7R0.3 CCSCS(=O)CC S697834 [0,0,1,0,0,0|2,0,0]=3 81 B7R0.3 CNC(=O)OCCCl L163082 [0,0,1,0,0,0|3,0,0]=4 82 B7R0.3 CNC(=O)OCCO S392650 [0,0,1,0,0,0|3,0,0]=4 83 B7R0.3 CNCCC(=O)NC CBR01261 [0,0,1,0,0,0|2,0,0]=3 84 B7R0.3 COC(=O)CCC#N S369640 [0,0,1,0,0,0|2,0,1]=4 85 B7R0.3 COCCC(=O)NN CDS018970 [0,0,1,0,0,0|3,0,0]=4 86 B7R0.3 NNC(=O)CCCO CDS001562 [0,0,1,0,0,0|3,0,0]=4 87 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,1,0,0,0|3,0,0]=4 88 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,1,0,0,0|1,0,2]=4 89 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,0,1,0,0,0|2,0,0]=3 90 B7R0.6 CC(C)CCC(=N)N PH014985 [0,0,1,0,0,0|2,0,0]=3 91 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,1,0,0,0|1,0,0]=2 92 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,0,1,0,0,0|1,0,1]=3 93 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,0,1,0,0,0|1,0,1]=3 94 B7R0.6 CC(C)CNC(C)C CBR01340 [0,0,1,0,0,0|2,0,1]=4 95 B7R0.6 CC(C)COC(=O)N S362840 [0,0,1,0,0,0|2,0,0]=3 96 B7R0.6 CC(C)CSC(C)C S547204 [0,0,1,0,0,0|2,0,1]=4 97 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,1,0,0,0|2,0,0]=3 98 B7R0.6 CN(C)CCC(=N)S PH015242 [0,0,1,0,0,0|2,1,0]=4 99 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,1,0,0,0|2,0,0]=3 100 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,1,0,0,0|2,0,0]=3 101 B7R0.6 CN(C)CCN(C)C S745758 [0,0,1,0,0,0|3,0,0]=4 102 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,1,0,0,0|3,0,0]=4 103 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,1,0,0,0|2,0,0]=3 104 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,1,0,0|1,0,0]=2 105 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,0,1,0|2,0,1]=4 106 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,0,1,0|2,1,0]=4 107 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,0,1,0|1,0,0]=2 108 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,0,1,0|2,0,0]=3 109 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,0,1,0|3,0,0]=4 110 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,0,1,0|2,0,0]=3 111 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,0,1,0|2,0,1]=4 112 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,0,1,0|2,0,0]=3 113 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,0,1,0|1,0,2]=4 114 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,0,1,0|2,0,0]=3 115 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,0,1,0|2,0,0]=3 116 B9R1.49 C=C1CCCC(CC1)C T170666 [0,0,0,0,0,1|1,0,0]=2 117 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,0,0,0,0,1|1,0,0]=2 118 B9R1.49 CN1CCCN(CC1)C S347000 [0,0,0,0,0,1|3,0,0]=4 119 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,0,0,0,0,1|1,0,0]=2 120 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,0,0,0,0,1|2,0,1]=4 121 B6R0.1 C(=O)CC(C)OC T278319 [1,0,1,0,0,0|1,0,0]=3 122 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,0,1,0,0,0|1,0,1]=4 123 B6R0.1 C/C=C\C(C)CC R289485 [1,0,1,0,0,0|1,0,1]=4 124 B6R0.1 CC(CO)CCN CDS000171 [1,0,1,0,0,0|2,0,0]=4 125 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,1,0,0,0|1,0,1]=4 126 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,1,0,0,0|1,0,1]=4 127 B6R0.1 CCC(=O)COC CDS024044 [1,0,1,0,0,0|1,0,0]=3 128 B6R0.1 CCC(=O)OCS PH000959 [1,0,1,0,0,0|2,0,0]=4 129 B6R0.1 CCC(C)CCN CBR00385 [1,0,1,0,0,0|1,0,0]=3 130 B6R0.1 CCC(C)NC=O S620394 [1,0,1,0,0,0|1,0,0]=3 131 B6R0.1 CCCC(C)NC PH018184 [1,0,1,0,0,0|1,0,1]=4 132 B6R0.1 CCCC(N)CC CBR01120 [1,0,1,0,0,0|1,0,1]=4 133 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,1,0,0,0|2,0,0]=4 134 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,1,0,0,0|2,0,0]=4 135 B6R0.1 CCNC(C)CC CBR00870 [1,0,1,0,0,0|1,0,1]=4 136 B6R0.1 CCOC(=O)NC PH010865 [1,0,1,0,0,0|2,0,0]=4 137 B6R0.1 CCSC(=O)CC CDS001498 [1,0,1,0,0,0|1,0,0]=3 138 B6R0.1 CNC(C)CCO CBR02003 [1,0,1,0,0,0|1,0,1]=4 139 B6R0.1 CNCC(=O)NC CBR00235 [1,0,1,0,0,0|2,0,0]=4 140 B6R0.1 CNCC(=O)OC PH006931 [1,0,1,0,0,0|2,0,0]=4 141 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,0,1,0,0,0|2,0,0]=4 142 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,1,0,0,0|2,0,0]=4 143 B6R0.4 C=CCCC(C)C R289442 [1,0,1,0,0,0|0,0,1]=3 144 B6R0.4 C=CCNC(C)C CBR02371 [1,0,1,0,0,0|1,0,1]=4 145 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,1,0,0,0|2,0,0]=4 146 B6R0.4 CC(=O)OCCS S363049 [1,0,1,0,0,0|2,0,0]=4 147 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,1,0,0,0|0,0,2]=4 148 B6R0.4 CCCC=C(C)C S419117 [1,0,1,0,0,0|1,0,1]=4 149 B6R0.4 CCCCC(=N)N PH017352 [1,0,1,0,0,0|2,0,0]=4 150 B6R0.4 CCCCC(=S)N PH000512 [1,0,1,0,0,0|1,1,0]=4 151 B6R0.4 CCCSC(=O)C CDS000298 [1,0,1,0,0,0|1,0,0]=3 152 B6R0.4 CCCSC(C)C S570702 [1,0,1,0,0,0|1,0,1]=4 153 B6R0.4 CCNCC(=O)N S877379 [1,0,1,0,0,0|2,0,0]=4 154 B6R0.4 CCNCC(=O)N S986194 [1,0,1,0,0,0|2,0,0]=4 155 B6R0.4 CCSCC(=O)C S614262 [1,0,1,0,0,0|1,0,0]=3 156 B6R0.4 CNCCC(=O)O CDS013939 [1,0,1,0,0,0|2,0,0]=4 157 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,1,0,0,0|2,0,0]=4 158 B6R0.4 CSCCC(C)C S351520 [1,0,1,0,0,0|1,0,0]=3 159 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,1,0,0,0|2,0,0]=4 160 B6R0.4 O=C(O)CCCS CDS004545 [1,0,1,0,0,0|2,0,0]=4 161 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,0,1,0,0,0|1,0,1]=4 162 B6R0.6 C=CCSCCC S357391 [1,0,1,0,0,0|2,0,0]=4 163 B6R0.6 CCCCCSC S357952 [1,0,1,0,0,0|1,0,1]=4 164 B6R0.6 CCCCNC=O S550981 [1,0,1,0,0,0|1,0,0]=3 165 B6R0.6 CCCNCCC R580155 [1,0,1,0,0,0|1,0,1]=4 166 B6R0.6 CCSCCCO PH017932 [1,0,1,0,0,0|2,0,0]=4 167 B6R0.6 COCCCC=O CDS022820 [1,0,1,0,0,0|1,0,0]=3 168 B6R0.6 COCCNC=O PH007296 [1,0,1,0,0,0|2,0,0]=4 169 B6R1.1 C1COCCN1 S503576 [2,0,0,0,0,0|2,0,0]=4 170 B6R1.1 C1COCCN1 S579327 [2,0,0,0,0,0|2,0,0]=4 171 B6R1.1 C1COCCN1 S683396 [2,0,0,0,0,0|2,0,0]=4 172 B8R0.1 CC=CC(=O)NCCC T173770 [0,1,1,0,0,0|1,0,1]=4 173 B8R0.1 CCCCC(=O)CCC S456489 [0,1,1,0,0,0|0,0,0]=2 174 B8R0.1 CCCCN(C)CCN PH014575 [0,1,1,0,0,0|2,0,0]=4 175 B8R0.1 CCCCN(C)CCO PH017931 [0,1,1,0,0,0|2,0,0]=4 176 B8R0.1 CCCNC(=O)NCC S805858 [0,1,1,0,0,0|1,0,0]=3 177 B8R0.1 CCCNC(=O)OCC S361909 [0,1,1,0,0,0|1,0,0]=3 178 B8R0.1 CCOC(=O)CCC#N PH003642 [0,1,1,0,0,0|1,0,1]=4 179 B8R0.1 CCOC(=O)CCOC CDS025273 [0,1,1,0,0,0|1,0,0]=3 180 B8R0.1 CCOC(=O)NCCO S391980 [0,1,1,0,0,0|2,0,0]=4 181 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,1,0,0,0|0,0,0]=2 182 B8R0.3 CCCC(O)C(C)CC S412430 [0,1,1,0,0,0|1,0,1]=4 183 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,1,1,0,0,0|1,0,0]=3 184 B8R0.6 C#CCCCC(=O)OC T287598 [0,1,1,0,0,0|1,0,1]=4 185 B8R0.6 C=CC(=O)OCCCC S444715 [0,1,1,0,0,0|0,0,2]=4 186 B8R0.6 CCC(C)CNCCO S393967 [0,1,1,0,0,0|0,0,2]=4 187 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,1,0,0,0|1,0,1]=4 188 B8R0.6 CCCCCC(=O)NN S849049 [0,1,1,0,0,0|2,0,0]=4 189 B8R0.6 CCCCCC(=O)SC CDS010601 [0,1,1,0,0,0|1,0,0]=3 190 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,1,1,0,0,0|1,0,0]=3 191 B8R0.6 CCCCNC(=O)OC S352683 [0,1,1,0,0,0|1,0,0]=3 192 B8R0.6 CCCCOC(=O)CCl S431451 [0,1,1,0,0,0|1,0,0]=3 193 B8R0.6 CCCCOC(=O)CS S436992 [0,1,1,0,0,0|1,0,0]=3 194 B8R0.6 CCCCSC(C)CC S570613 [0,1,1,0,0,0|1,0,1]=4 195 B8R0.6 CCOCCC(=O)OC PH000125 [0,1,1,0,0,0|1,0,0]=3 196 B8R0.6 CCOCCC(O)CC S347981 [0,1,1,0,0,0|0,0,2]=4 197 B8R0.6 CCSCCC(=O)OC S365688 [0,1,1,0,0,0|1,0,0]=3 198 B8R0.8 CCCCC(=O)N(C)C S939811 [0,1,1,0,0,0|1,0,0]=3 199 B8R0.8 CCCCC(C)C(C)O S374199 [0,1,1,0,0,0|1,0,1]=4 200 B8R0.8 CN(C)C(=O)CCCN CBR00927 [0,1,1,0,0,0|2,0,0]=4 201 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,1,1,0,0,0|1,0,0]=3 202 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,1,0,0,0|2,0,0]=4 203 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,1,0,0,0|2,0,0]=4 204 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,1,0,0,0|1,0,1]=4 205 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,1,0,0,0|1,0,1]=4 206 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,1,0,0,0|0,0,2]=4 207 B8R0.11 CCCCC(CC)CCl S431516 [0,1,1,0,0,0|1,0,1]=4 208 B8R0.11 CCCCC(CC)CN CDS000347 [0,1,1,0,0,0|1,0,1]=4 209 B8R0.19 CCC(C)CC(O)CC S430854 [0,1,1,0,0,0|0,0,2]=4 210 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,1,1,0,0,0|2,0,0]=4 211 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,1,0,0,0|2,0,0]=4 212 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,1,1,0,0,0|0,0,2]=4 213 B8R0.25 CCCCC(C)(O)CC S433217 [0,1,1,0,0,0|0,0,2]=4 214 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,1,1,0,0,0|1,0,0]=3 215 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,1,0,0,0|0,0,1]=3 216 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,1,0,0,0|1,0,0]=3 217 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,1,1,0,0,0|1,0,1]=4 218 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,1,0,0,0|1,0,0]=3 219 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,1,0,0,0|1,0,0]=3 220 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,1,0,0,0|2,0,0]=4 221 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,1,0,0,0|2,0,0]=4 222 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,1,0,0,0|1,0,0]=3 223 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,1,0,0,0|1,0,0]=3 224 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,1,0,0,0|2,0,0]=4 225 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,1,0,0,0|2,0,0]=4 226 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,1,1,0,0,0|0,0,2]=4 227 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [0,1,1,0,0,0|1,0,0]=3 228 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,1,0,0,0|1,0,0]=3 229 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,1,0,0,0|2,0,0]=4 230 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,1,0,0,0|1,0,0]=3 231 B8R0.29 CC(C)CCS(=O)(=O)Cl CDS011771 [0,1,1,0,0,0|2,0,0]=4 232 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,1,1,0,0,0|2,0,0]=4 233 B8R1.2 BrCC1CCOCC1 CDS013754 [1,1,0,0,0,0|1,0,0]=3 234 B8R1.2 C#CC1CCOCC1 CDS024231 [1,1,0,0,0,0|1,0,1]=4 235 B8R1.2 CNC1CCOCC1 CDS001741 [1,1,0,0,0,0|1,0,0]=3 236 B8R1.2 COC1CC=CCC1 PH007914 [1,1,0,0,0,0|0,0,1]=3 237 B8R1.2 COC1CCCNC1 CDS007978 [1,1,0,0,0,0|1,0,1]=4 238 B8R1.2 N#CC1CC=CCC1 S454052 [1,1,0,0,0,0|0,0,2]=4 239 B8R1.2 NCC1=CCCCC1 CBR00863 [1,1,0,0,0,0|1,0,1]=4 240 B8R1.2 NCC1CCCCO1 CDS006458 [1,1,0,0,0,0|1,0,1]=4 241 B8R1.2 NCC1CCCCO1 CDS006719 [1,1,0,0,0,0|1,0,1]=4 242 B8R1.2 NCC1CCCNC1 CDS013586 [1,1,0,0,0,0|1,0,1]=4 243 B8R1.2 NCC1CCOCC1 CDS003651 [1,1,0,0,0,0|1,0,0]=3 244 B8R1.2 NNC1CCCCC1 S859435 [1,1,0,0,0,0|1,0,1]=4 245 B8R1.2 O=CC1CCCCO1 CDS019507 [1,1,0,0,0,0|1,0,1]=4 246 B8R1.2 O=CC1CCNCC1 CDS013816 [1,1,0,0,0,0|1,0,1]=4 247 B8R1.2 O=CC1CCOCC1 CDS020197 [1,1,0,0,0,0|1,0,1]=4 248 B8R1.2 O=CC1CCSCC1 CDS020250 [1,1,0,0,0,0|1,0,1]=4 249 B8R1.2 OCC1CCCOC1 CDS015486 [1,1,0,0,0,0|1,0,1]=4 250 B8R1.2 ON=C1CCSCC1 SYX00364 [1,1,0,0,0,0|1,0,1]=4 251 B8R1.2 SCC1CCCCC1 CDS020661 [1,1,0,0,0,0|0,0,1]=3 252 B8R1.2 SCN1CCCCC1 S302953 [1,1,0,0,0,0|1,0,1]=4 253 B8R1.2 SCN1CCOCC1 S276588 [1,1,0,0,0,0|2,0,0]=4 254 B8R1.2 [C-]#[N+]C1CCOCC1 PH015905 [1,1,0,0,0,0|1,0,1]=4 255 B8R1.4 CC1=CCCC(=O)C1 PH000095 [1,1,0,0,0,0|0,0,2]=4 256 B8R1.4 CC1CC(CCN1)O CDS008819 [1,1,0,0,0,0|1,0,1]=4 257 B8R1.4 CC1CCCC(C1)N CDS007614 [1,1,0,0,0,0|0,0,1]=3 258 B8R1.4 CC1CCCC(C1)S CDS023316 [1,1,0,0,0,0|0,0,1]=3 259 B8R1.4 CC1CCOC(O1)C S346918 [1,1,0,0,0,0|2,0,0]=4 260 B8R1.4 CN1CCCC(C1)N CDS007772 [1,1,0,0,0,0|1,0,1]=4 261 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [1,1,0,0,0,0|2,0,0]=4 262 B8R1.4 N1C(CCCC1C)C S379425 [1,1,0,0,0,0|1,0,1]=4 263 B8R1.4 N1C(CCCC1C)C S379727 [1,1,0,0,0,0|1,0,1]=4 264 B8R1.4 NC1=CC(=O)CCC1 S897639 [1,1,0,0,0,0|0,0,2]=4 265 B8R1.4 NC1CCNC(=O)C1 CDS024233 [1,1,0,0,0,0|1,0,0]=3 266 B8R1.4 O=S1CCCS(=O)C1 L165794 [1,1,0,0,0,0|2,0,0]=4 267 B8R1.4 OC1C=C(CCC1)Br T262986 [1,1,0,0,0,0|1,0,1]=4 268 B8R1.5 CC1CC=CCC1C T152838 [1,1,0,0,0,0|0,0,1]=3 269 B8R1.5 CC1SCCNC1=O R305707 [1,1,0,0,0,0|2,0,0]=4 270 B8R1.5 FC1=C(CCCC1)Br S896187 [1,1,0,0,0,0|1,0,1]=4 271 B8R1.5 FC1CCCCC1Br CDS002897 [1,1,0,0,0,0|1,0,1]=4 272 B8R1.5 NC1CCCNC1=O CDS020148 [1,1,0,0,0,0|1,0,0]=3 273 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [1,1,0,0,0,0|0,0,2]=4 274 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [1,1,0,0,0,0|0,0,2]=4 275 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [1,1,0,0,0,0|1,0,1]=4 276 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,1,0,0,0,0|1,0,0]=3 277 B8R1.5 O=C1CCOCC1F SYX00096 [1,1,0,0,0,0|1,0,0]=3 278 B8R1.5 OC1CCCC=C1Br T272590 [1,1,0,0,0,0|1,0,1]=4 279 B8R1.5 OC1CCCCC1Br PH007482 [1,1,0,0,0,0|0,0,2]=4 280 B8R1.5 O[C@@H]1CNCC[C@H]1F OMC00066 [1,1,0,0,0,0|2,0,0]=4 281 B8R1.72 CC1(CC=CCC1)O T180912 [1,1,0,0,0,0|0,0,1]=3 282 B8R1.72 CC1(CCCCN1)C PH019129 [1,1,0,0,0,0|1,0,1]=4 283 B8R1.72 CC1(CCNCC1)C CDS012487 [1,1,0,0,0,0|1,0,0]=3 284 B8R1.72 CC1(CCNCC1)F OMC00032 [1,1,0,0,0,0|1,0,0]=3 285 B8R1.72 C[N+]1(CCCCC1)C S347310 [1,1,0,0,0,0|1,0,1]=4 286 B8R1.72 C[Si]1(CCCCC1)C S584983 [1,1,0,0,0,0|0,1,1]=4 287 B8R1.1 CCC1CCC(C1)C R289752 [0,1,0,0,1,0|1,0,1]=4 288 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,0,1,0|1,0,0]=3 289 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,0,1,0|2,0,0]=4 290 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,1,0,0,1,0|2,0,0]=4 291 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,1,0,0,1,0|2,0,0]=4 292 B8R1.1 CNC1CCN(C1)C CDS000172 [0,1,0,0,1,0|2,0,0]=4 293 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,0,1,0|1,0,0]=3 294 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,0,1,0|1,0,0]=3 295 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,0,1,0|1,0,0]=3 296 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,0,1,0|2,0,0]=4 297 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,0,1,0|1,0,0]=3 298 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,0,1,0|1,0,0]=3 299 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,0,1,0|0,0,2]=4 300 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,0,1,0|0,0,2]=4 301 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,1,0,0,1,0|1,0,0]=3 302 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,1,0,0,1,0|2,0,0]=4 303 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,1,0,0,1,0|2,0,0]=4 304 B8R1.51 NC1CCS(=O)(=O)C1 PH009969 [0,1,0,0,1,0|2,0,0]=4 305 B8R1.51 NC1CCS(=O)(=O)C1 S172014 [0,1,0,0,1,0|2,0,0]=4 306 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,1,0,0,0,1|0,0,1]=3 307 B10R1.302 CC1(CC=CC(=O)CC1)C T202908 [0,1,0,0,0,1|0,0,1]=3 308 B10R1.302 C[N+]1(CCNC(=O)CC1)C T281166 [0,1,0,0,0,1|1,0,0]=3 309 B10R1.302 O=C1CCCS(=O)(=O)CC1 T318825 [0,1,0,0,0,1|2,0,0]=4 310 B10R1.332 CN1CCC(=O)CCC1=O PH018619 [0,1,0,0,0,1|1,0,0]=3 311 B10R1.1 C#CCN1CCC(=O)CC1 CBR02098 [0,2,0,0,0,0|1,0,0]=3 312 B10R1.1 C=CCC1=CCC(=O)CC1 T220620 [0,2,0,0,0,0|0,0,2]=4 313 B10R1.1 C=CCC1C=CC(=O)CC1 T220426 [0,2,0,0,0,0|0,0,2]=4 314 B10R1.1 C=CCN1CCC(=O)CC1 CDS014282 [0,2,0,0,0,0|1,0,0]=3 315 B10R1.1 CCCN1CCC(CC1)C S647748 [0,2,0,0,0,0|2,0,0]=4 316 B10R1.1 CCOC1CCC(=O)CC1 MNO000113 [0,2,0,0,0,0|0,0,0]=2 317 B10R1.1 CN1CCC(CC1)CC=O CDS012007 [0,2,0,0,0,0|1,0,1]=4 318 B10R1.1 CN1CCC(CC1)CCN CDS022275 [0,2,0,0,0,0|2,0,0]=4 319 B10R1.3 BrCC1CCC(CC1)CBr S893315 [0,2,0,0,0,0|1,0,1]=4 320 B10R1.3 CCN1CCC(CC1)CN CDS017748 [0,2,0,0,0,0|2,0,0]=4 321 B10R1.3 NCC1CCC(CC1)CN PH001097 [0,2,0,0,0,0|1,0,1]=4 322 B10R1.3 NCC1CCC(CC1)CN S430315 [0,2,0,0,0,0|1,0,1]=4 323 B10R1.13 CC(=O)N1CCC(CC1)N CDS010756 [0,2,0,0,0,0|2,0,0]=4 324 B10R1.13 CC(C)C1=CCC(=O)CC1 T203416 [0,2,0,0,0,0|0,0,2]=4 325 B10R1.13 CC(C)N1CCC(=O)CC1 S563617 [0,2,0,0,0,0|1,0,0]=3 326 B10R1.13 CC(C)[C@@H]1CCC(=O)OC1 T295736 [0,2,0,0,0,0|1,0,0]=3 327 B10R1.13 CC1CC=C(CC1)B(O)O CDS009942 [0,2,0,0,0,0|0,0,2]=4 328 B10R1.13 CC1CCC(CC1)C(C)O PH000605 [0,2,0,0,0,0|0,0,2]=4 329 B10R1.13 CN(C)C1CCC(CC1)N CDS010169 [0,2,0,0,0,0|1,0,1]=4 330 B10R1.13 CN(C)N1CCC(=O)CC1 CBR01632 [0,2,0,0,0,0|1,0,0]=3 331 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [0,2,0,0,0,0|1,0,1]=4 332 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,2,0,0,0,0|1,0,1]=4 333 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,2,0,0,0,0|1,0,1]=4 334 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,2,0,0,0,0|1,0,1]=4 335 B10R1.26 C(=O)C1CCC(CC1)(F)F MNO000202 [0,2,0,0,0,0|1,0,1]=4 336 B10R1.26 NCC1CCC(CC1)(F)F OMC00004 [0,2,0,0,0,0|1,0,1]=4 337 B10R1.176 CCC1CCC(=O)C(=O)C1 PH008686 [0,2,0,0,0,0|0,0,1]=3 338 B10R1.176 CN1CC(OCC1=O)CN PH018254 [0,2,0,0,0,0|2,0,0]=4 339 B10R1.473 CN1CCC(CC1)(O)CN CBR00701 [0,2,0,0,0,0|2,0,0]=4 340 B10R1.147 CC1(CCC(=O)C(=O)C1)C PH008262 [0,2,0,0,0,0|0,0,1]=3 341 B10R1.30 CCN1C[C@H](NCC1=O)C CDS008125 [0,2,0,0,0,0|2,0,0]=4 342 B10R1.118 CC1CC(C(=CC1=O)O)C R179612 [0,2,0,0,0,0|0,0,2]=4 343 B10R1.118 CC1CC(C(=O)OC1=O)C S494208 [0,2,0,0,0,0|1,0,1]=4 344 B10R1.118 CC1CC(C(CC1O)O)C R179647 [0,2,0,0,0,0|0,0,2]=4 345 B10R1.118 C[C@H]1C[C@@H](C(=O)CC1=O)C T257206 [0,2,0,0,0,0|0,0,1]=3 346 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T257192 [0,2,0,0,0,0|0,0,1]=3 347 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T269158 [0,2,0,0,0,0|0,0,1]=3 348 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,1,1,0,0|2,0,0]=4 349 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,1,1,0,0|2,0,0]=4 350 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,1,1,0,0|2,0,0]=4 351 B8R1.38 COC(=O)C1CCC1 S851957 [0,0,1,1,0,0|1,0,0]=3 352 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,0,1,1,0,0|2,0,0]=4 353 B8R1.38 NNC(=O)C1CCC1 CBR00212 [0,0,1,1,0,0|2,0,0]=4 354 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,0,1,1,0,0|2,0,0]=4 355 B8R1.83 COC(=O)C1CC1C EME00059 [0,0,1,1,0,0|1,0,0]=3 356 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,1,1,0,0|2,0,0]=4 357 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,1,1,0,0|2,0,0]=4 358 B8R1.69 CC1(CCS1(=O)=O)C T176273 [0,0,1,1,0,0|2,0,0]=4 359 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,1,1,0,0|1,0,0]=3 360 B8R2.25 C1=CC[C@H]2C[C@H]2C1 T187259 [1,0,0,1,0,0|0,0,1]=3 361 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [1,0,0,1,0,0|1,0,1]=4 362 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [1,0,0,1,0,0|0,0,2]=4 363 B10R2.37 [C@@H]12C=CC(=O)CC[C@@H]1C2 T169374 [0,0,0,1,0,1|0,0,1]=3 364 B10R2.37 [C@@H]12CCC(=O)CC[C@@H]1C2 T181390 [0,0,0,1,0,1|0,0,0]=2 365 B10R2.37 [C@H]12C=CC(=C)CC[C@H]1C2 T181889 [0,0,0,1,0,1|1,0,1]=4 366 B10R2.64 [C@H]12C=C(C[C@H]1C(=O)C2)C T227846 [0,0,0,1,0,1|0,0,1]=3 367 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,0,0,1,0,1|0,0,2]=4 368 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,1,0,1|1,0,0]=3 369 B10R2.179 CC12CCCC(=O)C1C2 T179531 [0,0,0,1,0,1|0,0,0]=2 370 B10R2.179 CC1CCCC2(C1C2)C T180742 [0,0,0,1,0,1|1,0,1]=4 371 B10R2.179 [C@H]1(CCCC2(C1C2)C)O T179604 [0,0,0,1,0,1|0,0,2]=4 372 B10R2.179 [C@H]1(CCCC2(C1C2)C)O T180033 [0,0,0,1,0,1|0,0,2]=4 373 B10R2.62 O=C1NC2CCC1CC2 PH001109 [0,1,0,1,0,0|1,0,1]=4 374 B10R2.62 O=C1OC2CCC1CC2 PH008267 [0,1,0,1,0,0|1,0,1]=4 375 B10R2.62 OC1CC2CCC1CC2 PH008493 [0,1,0,1,0,0|0,0,2]=4 376 B10R2.43 O=C1OC(=O)C2CC1C2 T192104 [0,1,0,1,0,0|1,0,1]=4 377 B10R3.72 C1C2C1CC3C(C2)O3 T191523 [0,0,0,2,0,0|0,0,2]=4 378 B6R0.2 C=C(C)CC(C)C R289256 [0,0,1,0,1,0|1,0,0]=3 379 B6R0.2 CC(=CC(C)C)C R289302 [0,0,1,0,1,0|1,0,1]=4 380 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,1,0,1,0|1,0,1]=4 381 B6R0.2 CC(=O)NC(C)C S378992 [0,0,1,0,1,0|1,0,0]=3 382 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,1,0,1,0|1,0,0]=3 383 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,1,0,1,0|2,0,0]=4 384 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,1,0,1,0|2,0,0]=4 385 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,0,1,0|1,0,0]=3 386 B6R1.2 CC1NCCS1 CDS001533 [1,0,0,0,1,0|2,0,0]=4 387 B6R1.2 CC1SCCS1 CDS001515 [1,0,0,0,1,0|2,0,0]=4 388 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,0,1,0|1,0,0]=3 389 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,0,1,0|1,0,0]=3 390 B6R1.2 O=C1CC=CC1 CDS003851 [1,0,0,0,1,0|0,0,2]=4 391 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,0,1,0|2,0,0]=4 392 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,0,1,0|2,0,0]=4 393 B6R1.2 O[C@H]1CCNC1 CDS003495 [1,0,0,0,1,0|2,0,0]=4 394 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,0,2,0|0,0,0]=2 395 B6R1.4 O=C1CCC1=O S869309 [0,0,0,0,2,0|1,0,1]=4 396 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,0,2,0|1,0,0]=3 397 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,1,0,0,1|0,0,2]=4 398 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,0,1,0,0,1|2,0,0]=4 399 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,1,0,0,1|0,0,0]=2 400 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,0,1,0,0,1|1,0,0]=3 401 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,1,0,0,1|1,0,1]=4 402 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,1,0,0,1|1,0,1]=4 403 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,1,0,0,1|0,0,0]=2 404 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,0,1,0,0,1|1,0,0]=3 405 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,1,0,0,1|1,0,0]=3 406 B8R0.28 CC(C)CNCC(C)C S835676 [0,0,1,0,0,1|1,0,1]=4 407 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,1,0,0,1|1,0,0]=3 408 B8R0.28 CC(C)COCC(C)O CDS018532 [0,0,1,0,0,1|0,0,2]=4 409 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,1,0,0,1|1,0,0]=3 410 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,0,1,0,0,1|2,0,0]=4 411 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,0,0,0,0,2|1,0,1]=4 412 B10R1.79 CC1=CCCC(=CCC1)C R750018 [0,0,0,0,0,2|1,0,1]=4