0 B5R0.1 C=CC[C@H](C)O 71459 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.1 C=CC[C@H](C)O A12634 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 CCC[C@H](C)N P14575 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CCC[C@H](C)N Y10887 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CN(C)CC=O D88083 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 CN(C)CCO D93012 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CNC[C@H](C)O AC1157 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 CNC[C@H](C)O N12528 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.1 COC[C@H](C)Br 78860 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.1 COC[C@H](C)N 25526 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 COC[C@H](C)N D95458 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.1 COC[C@H](C)N W17998 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 C[C@H](N)CC#N 12486 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 C[C@H](O)CC#N 87623 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 C[C@H](O)CCN 83616 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.1 C[C@H](O)CON O10313 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 C[S+](C)CCCl 77752 [0,0,0,0,0,0|3,0,1]=4 17 B4R0.1 C#C[C@H](C)N AB1311 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C#C[C@H](C)N F31055 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 CC(C)CBr P19652 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 C[C@H](Br)CN F11189 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 C[C@H](Br)CO W17591 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 C[C@H](Cl)CN Y14715 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 C[C@H](N)C#N I11084 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C[C@H](N)CF AC1136 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 C[C@H](N)CF AC6177 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 BrCOCBr AC2225 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 C=C\C=C/C T71862 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 CCCCN T70838 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.2 CCONC AT14498 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.2 N\C=C\C=O W10858 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.1 C=CC[C@H](N)CO F16846 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.1 CCO[C@@H](C)CO 91003 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.2 CC(C)CC(N)=O C75541 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.2 CC(C)NC(N)=O 44261 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.3 CC(C)C(=O)CCl D94573 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.3 CC(C)[C@@H](C)CO D93394 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.4 C#CCOC(C)C 79308 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.4 CC(=O)CCC=O P17049 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.4 CC(C)CCC=O 31143 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.4 CC(C)OCCBr 33996 [0,1,0,0,0,0|1,0,1]=3 52 B6R0.4 CC(C)OCCN T71353 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.4 CCOC[C@H](C)N 75202 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.5 C#CCC(C)(C)O 77946 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.5 C=CCC(C)(C)C T71314 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.5 C=CC[N+](C)(C)C AC2497 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.5 CC(C)(C)C=NO AR2360 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.5 CC(C)(C)CCI D86336 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.5 CC(C)(F)CCN W17442 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.5 CC(C)(O)CCN A51232 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.5 CC(C)(O)CON AC7988 [0,1,0,0,0,0|3,0,0]=4 62 B6R0.5 CNCC(C)(C)F 85781 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.5 C[Si](C)(C)\C=C\I 12266 [0,1,0,0,0,0|2,1,0]=4 64 B6R1.2 C[C@H]1CCNC1 69327 [0,0,0,1,0,0|2,0,1]=4 65 B6R1.2 C[C@H]1CCSC1 70016 [0,0,0,1,0,0|1,1,1]=4 66 B6R1.3 BrC#CC1CC1 31752 [0,0,0,1,0,0|2,0,1]=4 67 B6R1.3 BrCCC1CC1 32177 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.3 C#CCC1CC1 70830 [0,0,0,1,0,0|2,0,1]=4 69 B6R1.3 CNCC1CC1 P11100 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.3 ICCC1CC1 73383 [0,0,0,1,0,0|2,0,1]=4 71 B6R1.3 NNCC1CC1 P11241 [0,0,0,1,0,0|3,0,0]=4 72 B6R1.3 NOCC1CC1 59190 [0,0,0,1,0,0|3,0,0]=4 73 B6R1.3 O=CCC1CC1 P10743 [0,0,0,1,0,0|1,0,0]=2 74 B6R1.5 CC1CC(=O)C1 P12177 [0,0,0,1,0,0|1,0,0]=2 75 B6R1.5 CC1CC(N)C1 72358 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.5 CN1CC(=O)C1 P15929 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,0,0,1,0,0|0,0,0]=1 78 B6R1.5 C[C@H]1C[C@@H](N)C1 P18428 [0,0,0,1,0,0|2,0,1]=4 79 B6R1.5 C[C@H]1C[C@H](N)C1 D79129 [0,0,0,1,0,0|2,0,1]=4 80 B6R1.5 O=C1CC(O)C1 P12929 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.8 C[C@H]1C[C@@H]1CO 72702 [0,0,0,1,0,0|1,0,2]=4 82 B6R1.9 CC1(C)C[C@@H]1N 69330 [0,0,0,1,0,0|2,0,1]=4 83 B3R0.1 CCNN D79778 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 CCON C13232 [2,0,0,0,0,0|1,0,0]=3 85 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|1,0,1]=4 86 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|1,0,1]=4 87 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|1,0,1]=4 88 B3R0.2 CC(Br)Br D78418 [2,0,0,0,0,0|2,0,0]=4 89 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|1,0,1]=4 90 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|1,0,1]=4 91 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|1,0,1]=4 92 B5R0.3 C=C[C@@H](N)CO 52208 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.3 C=C[C@@H](N)CO 52209 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.3 C=C[C@@H](N)CO 52211 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.3 C=C[C@@H](O)CO 56500 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.3 C=C[C@H](C)ON F31247 [1,1,0,0,0,0|1,0,1]=4 97 B5R0.3 CC[C@H](C)CN 88665 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.3 CN[C@@H](C)CO AC8719 [1,1,0,0,0,0|0,0,2]=4 99 B5R0.3 CN[C@@H](C)CO C77593 [1,1,0,0,0,0|0,0,2]=4 100 B5R0.3 CN[C@@H](C)CO D80042 [1,1,0,0,0,0|0,0,2]=4 101 B5R0.3 CN[C@@H](C)CO D80344 [1,1,0,0,0,0|0,0,2]=4 102 B5R0.3 CN[C@@H](C)CO D82586 [1,1,0,0,0,0|0,0,2]=4 103 B5R0.3 CO[C@@H](C)CN 91001 [1,1,0,0,0,0|0,0,1]=3 104 B5R0.3 CO[C@@H](C)CO 91002 [1,1,0,0,0,0|0,0,1]=3 105 B5R0.3 C[C@@H](CN)CCl 72948 [1,1,0,0,0,0|1,0,1]=4 106 B5R0.3 C[C@@H](CO)CBr AB3182 [1,1,0,0,0,0|0,0,2]=4 107 B5R0.4 C#CC(C)(C)Br AB8396 [1,1,0,0,0,0|1,0,1]=4 108 B5R0.4 CC(C)(Br)CN 55595 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.4 CC(C)(C)NO 77598 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.4 CC(C)(Cl)CCl H11156 [1,1,0,0,0,0|1,0,1]=4 111 B5R0.4 CC(C)(F)CBr 29918 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.4 CC(C)(F)CO P17817 [1,1,0,0,0,0|0,0,2]=4 113 B5R0.4 CC(C)(O)CBr A11164 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.4 C[Si](C)(C)ON 77601 [1,1,0,0,0,0|1,1,0]=4 115 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|1,0,0]=3 116 B5R0.5 CC(=S)N(C)C 76921 [1,1,0,0,0,0|1,1,0]=4 117 B5R0.5 CN(C)C(=N)N 71417 [1,1,0,0,0,0|2,0,0]=4 118 B5R0.5 C[C@H](N)C(N)=O 25148 [1,1,0,0,0,0|1,0,0]=3 119 B5R0.5 C[C@H](O)C(=N)N 71516 [1,1,0,0,0,0|2,0,0]=4 120 B5R0.2 C#CCCC=O 89357 [1,1,0,0,0,0|1,0,1]=4 121 B5R0.2 C#CCOCC C90311 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.2 C=CCCNC W16107 [1,1,0,0,0,0|2,0,0]=4 123 B5R0.2 CNOCCN D97505 [1,1,0,0,0,0|2,0,0]=4 124 B5R0.2 O=CCCCO 55817 [1,1,0,0,0,0|1,0,0]=3 125 B7R0.2 C=C[C@@H](O)CC(C)C A12558 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.2 CC(C)CN(C)N=O D93466 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.2 CC(C)NC(=O)CBr A12824 [0,2,0,0,0,0|1,0,0]=3 128 B7R0.2 CC(C)NC(=O)CI A11046 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.2 CC(C)OC(=O)CN FD21588 [0,2,0,0,0,0|0,0,0]=2 130 B7R0.2 CC(C)OC(=O)NN A11099 [0,2,0,0,0,0|0,0,0]=2 131 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,2,0,0,0,0|1,0,0]=3 132 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,2,0,0,0,0|1,0,0]=3 133 B7R0.2 CC[C@H](N)CC(=O)O 51922 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.2 CC[C@H](N)CC(=O)O 52000 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.2 CC[C@H](O)CC(=O)O C14017 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,2,0,0,0,0|2,0,0]=4 137 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,2,0,0,0,0|2,0,0]=4 138 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,2,0,0,0,0|1,0,1]=4 139 B7R0.2 N[C@H](CO)CC(=O)O D95019 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.2 N[C@H](CO)CC(=O)O F14029 [0,2,0,0,0,0|2,0,0]=4 141 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.9 CC(C)OC(C)(C)C A10887 [0,2,0,0,0,0|1,0,1]=4 143 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,2,0,0,0,0|1,0,0]=3 145 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.16 CC(C)[C@H](N)C(N)=O AC1523 [0,2,0,0,0,0|1,0,0]=3 147 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,2,0,0,0,0|2,0,0]=4 148 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,2,0,0,0,0|2,0,0]=4 149 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.14 CN(N=O)C(C)(C)C D93415 [0,2,0,0,0,0|2,0,0]=4 151 B7R0.6 CC(=O)NNC(C)C F19849 [0,2,0,0,0,0|1,0,0]=3 152 B7R0.6 CC(=O)ON=C(C)C F19954 [0,2,0,0,0,0|0,0,1]=3 153 B7R0.6 CC(C)=CCC(=O)O 24307 [0,2,0,0,0,0|1,0,1]=4 154 B7R0.6 CC(C)CC[N+](=O)[O-] AC1797 [0,2,0,0,0,0|1,0,1]=4 155 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [0,2,0,0,0,0|2,0,0]=4 157 B7R0.6 C[S+](C)CCC(=O)O T70554 [0,2,0,0,0,0|2,0,0]=4 158 B5R1.2 C[C@H]1CCN1 98100 [1,0,0,1,0,0|1,0,1]=4 159 B5R1.2 C[C@H]1CCN1 P21034 [1,0,0,1,0,0|1,0,1]=4 160 B5R1.3 ICC1CC1 P19124 [1,0,0,1,0,0|1,0,1]=4 161 B5R1.3 NNC1CC1 26649 [1,0,0,1,0,0|2,0,0]=4 162 B5R1.3 NNC1CC1 BL010354 [1,0,0,1,0,0|2,0,0]=4 163 B5R1.4 CC1CC1N 72192 [1,0,0,1,0,0|1,0,1]=4 164 B5R1.4 CC1CC1N 72742 [1,0,0,1,0,0|1,0,1]=4 165 B5R1.5 CC1(C)CN1 56316 [1,0,0,1,0,0|1,0,1]=4 166 B5R1.1 C1COCN1 A51210 [1,0,0,1,0,0|1,0,1]=4 167 B7R1.1 NC[C@H]1CCCO1 83007 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.1 NC[C@H]1CCCO1 S11127 [0,1,0,1,0,0|1,0,1]=4 169 B7R1.1 OC[C@H]1CCCO1 66575 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.2 C=C1CCC(=O)O1 T71516 [0,1,0,1,0,0|0,0,2]=4 171 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,1,0,1,0,0|0,0,2]=4 172 B7R1.2 CN1CCC(=O)C1 64220 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,1,0,1,0,0|0,0,1]=3 175 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,1,0,1,0,0|1,0,0]=3 177 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,1,0,1,0,0|0,0,0]=2 178 B7R1.2 C[C@H]1COC(=O)N1 O10180 [0,1,0,1,0,0|1,0,0]=3 179 B7R1.2 C[C@H]1COC(=O)N1 W17357 [0,1,0,1,0,0|1,0,0]=3 180 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,1,0,1,0,0|0,0,0]=2 181 B7R1.2 N[C@@H]1CNC(=O)C1 N10626 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.2 N[C@@H]1CNC(=O)C1 P12720 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [0,1,0,1,0,0|1,0,0]=3 185 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [0,1,0,1,0,0|1,0,1]=4 186 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [0,1,0,1,0,0|1,0,1]=4 187 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.2 O=C1C[C@H](O)CO1 12464 [0,1,0,1,0,0|1,0,0]=3 189 B7R1.3 C[C@H]1CNCCO1 24564 [0,1,0,1,0,0|1,0,1]=4 190 B7R1.3 C[C@H]1CNCCO1 27729 [0,1,0,1,0,0|1,0,1]=4 191 B7R1.3 C[C@H]1CNCCO1 F13460 [0,1,0,1,0,0|1,0,1]=4 192 B7R1.3 C[C@H]1CNCCO1 P11013 [0,1,0,1,0,0|1,0,1]=4 193 B7R1.6 C=CCC1CNC1 P14594 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.6 CCOC1CNC1 C16603 [0,1,0,1,0,0|1,0,1]=4 195 B7R1.6 O=CCC1CCC1 55432 [0,1,0,1,0,0|1,0,0]=3 196 B7R1.6 O=CCC1COC1 CS2316 [0,1,0,1,0,0|1,0,0]=3 197 B7R1.10 C=C1CC(CO)C1 D79070 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.10 COC1CC(=O)C1 P12741 [0,1,0,1,0,0|1,0,0]=3 199 B7R1.10 O=C1CC(CBr)C1 39031 [0,1,0,1,0,0|1,0,0]=3 200 B7R1.10 O=C1CC(CCl)C1 P11243 [0,1,0,1,0,0|1,0,0]=3 201 B7R1.10 O=C1C[C@H](CO)N1 P17668 [0,1,0,1,0,0|1,0,0]=3 202 B7R1.21 CCOC1(O)CC1 O10402 [0,1,0,1,0,0|1,0,1]=4 203 B7R1.25 C[C@]1(CN)CCO1 D79679 [0,1,0,1,0,0|1,0,1]=4 204 B7R1.25 C[C@]1(CN)CCO1 P20357 [0,1,0,1,0,0|1,0,1]=4 205 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [0,1,0,1,0,0|1,0,0]=3 206 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [0,1,0,1,0,0|1,0,0]=3 207 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [0,1,0,1,0,0|2,0,0]=4 208 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [0,1,0,1,0,0|2,0,0]=4 209 B7R1.16 CC1(C)CC(=O)C1 P13045 [0,1,0,1,0,0|1,0,0]=3 210 B7R1.16 CC1(C)CC(=O)N1 D72853 [0,1,0,1,0,0|1,0,0]=3 211 B7R1.16 CC1(N)CC(=O)C1 P17533 [0,1,0,1,0,0|1,0,0]=3 212 B7R1.16 O=C1CC(F)(F)C1 38849 [0,1,0,1,0,0|2,0,0]=4 213 B7R1.20 O=C(Cl)CC1CC1 P19146 [0,1,0,1,0,0|1,0,0]=3 214 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [0,1,0,1,0,0|2,0,0]=4 215 B7R1.14 CC1(C)COCN1 FD10630 [0,1,0,1,0,0|1,0,1]=4