0 B7R0.16 CC(=O)C(C)C(C)=O 520882 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.16 CC(=O)C(Cl)C(C)=O 095830 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.16 CC(C(=O)O)C(=O)O 080319 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.16 CC(C)C(Br)C(=O)O 003401 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.16 CC(C)C(N)C(=O)O 097622 [0,0,0,0,0,0|0,0,0]=0 5 B7R0.16 CC(C)C(N)C(C)C 214339 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.16 CC(C)C(O)C(=O)O 336693 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.16 CC(C)C(O)C(C)C 342202 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.16 CC(C)[C@@H](N)C(=O)O 011910 [0,0,0,0,0,0|0,0,0]=0 9 B7R0.16 CC(C)[C@H](Br)C(=O)O 094133 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.16 CC(C)[C@H](N)C(=O)O M02950 [0,0,0,0,0,0|0,0,0]=0 11 B7R0.16 CC(C)[C@H](N)C(N)=O M03135 [0,0,0,0,0,0|1,0,0]=1 12 B7R0.16 CN(C)C(=O)C(=O)O 023520 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 093733 [0,0,0,0,0,0|1,0,0]=1 14 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 104129 [0,0,0,0,0,0|1,0,0]=1 15 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O M02962 [0,0,0,0,0,0|1,0,0]=1 16 B7R0.16 NC(=O)C(N)C(N)=O 038570 [0,0,0,0,0,0|3,0,1]=4 17 B6R0.2 CC(=O)C=C(C)C 098815 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.2 CC(=O)CC(C)=O 100600 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.2 CC(=O)CC(C)C 044985 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.2 CC(=O)CC(C)C 102383 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.2 CC(=O)CC(N)=O 444419 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.2 CC(=O)NC(C)C 208609 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.2 CC(=O)OC(C)C 099370 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.2 CC(C)=CC(=O)Cl 438394 [1,0,0,0,0,0|1,0,2]=4 25 B6R0.2 CC(C)=CC(=O)O 208603 [1,0,0,0,0,0|0,0,2]=3 26 B6R0.2 CC(C)=NC(C)C 022053 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.2 CC(C)CB(O)O 045297 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.2 CC(C)CC(=O)Cl 520885 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.2 CC(C)CC(=O)O 242835 [1,0,0,0,0,0|0,0,0]=1 30 B6R0.2 CC(C)CC(C)N 214337 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.2 CC(C)CC(C)O 242810 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.2 CC(C)CC(N)=O 342138 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.2 CC(C)CS(=O)[O-] 070723 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.2 CC(C)NC(N)=O 101565 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.2 CC(C)NC(N)=S 018760 [1,0,0,0,0,0|2,1,0]=4 36 B6R0.2 CC(Cl)OC(=O)Cl 019459 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.2 CC(N)CC(=O)O 208617 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.2 CC(O)CN(C)C 092070 [1,0,0,0,0,0|2,0,1]=4 39 B6R0.2 CN(C)CC(=O)O 044353 [1,0,0,0,0,0|1,0,0]=2 40 B6R0.2 CN(C)CC(=O)O 216339 [1,0,0,0,0,0|1,0,0]=2 41 B6R0.2 C[C@@H](N)CC(=O)O 034436 [1,0,0,0,0,0|1,0,0]=2 42 B6R0.2 C[C@@H](N)CC(=O)O 078594 [1,0,0,0,0,0|1,0,0]=2 43 B6R0.2 O=C(O)CC(=O)O 020000 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.3 C#CC(O)C(C)C 104538 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.3 CC(C)C(N)CO 323960 [1,0,0,0,0,0|0,0,1]=2 46 B6R0.3 CC(C)[C@@H](N)CO 045548 [1,0,0,0,0,0|0,0,1]=2 47 B6R0.3 CC(C)[C@H](N)CO M03447 [1,0,0,0,0,0|0,0,1]=2 48 B6R0.3 CC(C)\C(N)=N\O 061505 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.3 CC(CN)C(=O)O 226386 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.3 CCC(=O)C(C)=O 464570 [1,0,0,0,0,0|2,0,1]=4 51 B6R0.3 CCC(Br)C(=O)Br 241269 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.3 CCC(Br)C(=O)O 242857 [1,0,0,0,0,0|1,0,0]=2 53 B6R0.3 CCC(C)B(O)O 208610 [1,0,0,0,0,0|2,0,1]=4 54 B6R0.3 CCC(C)C(=O)Cl 102938 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.3 CCC(C)C(=O)O 155900 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.3 CCC(C)C(C)O 103328 [1,0,0,0,0,0|2,0,1]=4 57 B6R0.3 CCC(C)C(N)=O 102996 [1,0,0,0,0,0|2,0,0]=3 58 B6R0.3 CCC(N)C(=O)O M01290 [1,0,0,0,0,0|0,0,0]=1 59 B6R0.3 CCC(O)C(C)C 240664 [1,0,0,0,0,0|2,0,1]=4 60 B6R0.3 CC[C@@H](N)C(=O)O 044880 [1,0,0,0,0,0|0,0,0]=1 61 B6R0.3 CC[C@H](N)C(=O)O 024718 [1,0,0,0,0,0|0,0,0]=1 62 B6R0.3 CNC(=O)C(=O)O 023479 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.3 CNC(C)C(=O)O 075290 [1,0,0,0,0,0|2,0,0]=3 64 B6R0.3 CN[C@@H](C)C(=O)O 075289 [1,0,0,0,0,0|2,0,0]=3 65 B6R0.3 CN[C@H](C)C(=O)O 075291 [1,0,0,0,0,0|2,0,0]=3 66 B6R0.3 C[C@@H](CN)C(=O)O 215235 [1,0,0,0,0,0|2,0,0]=3 67 B6R0.3 C\C=C(/C)C(=O)O 099810 [1,0,0,0,0,0|1,0,2]=4 68 B6R0.3 NC(=O)[C@@H](N)CO 217138 [1,0,0,0,0,0|2,0,0]=3 69 B6R0.3 NC(CO)C(=O)O 093750 [1,0,0,0,0,0|1,0,0]=2 70 B6R0.3 NC(CS)C(=O)O 241173 [1,0,0,0,0,0|1,0,0]=2 71 B6R0.3 NC[C@H](O)C(=O)O 222535 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.3 N[C@@H](CO)C(=O)O 043859 [1,0,0,0,0,0|1,0,0]=2 73 B6R0.3 N[C@@H](CS)C(=O)O 093727 [1,0,0,0,0,0|1,0,0]=2 74 B6R0.3 N[C@@H](CS)C(=O)O 102087 [1,0,0,0,0,0|1,0,0]=2 75 B6R0.3 N[C@@H](CS)C(=O)O 318726 [1,0,0,0,0,0|1,0,0]=2 76 B6R0.3 N[C@@H](CS)C(=O)O M03086 [1,0,0,0,0,0|1,0,0]=2 77 B6R0.3 N[C@H](CO)C(=O)O 011887 [1,0,0,0,0,0|1,0,0]=2 78 B6R0.3 N[C@H](CS)C(=O)O 036386 [1,0,0,0,0,0|1,0,0]=2 79 B6R0.3 N[C@H](CS)C(=O)O 049424 [1,0,0,0,0,0|1,0,0]=2 80 B6R0.3 O=C(O)C(Br)CBr 077984 [1,0,0,0,0,0|2,0,0]=3 81 B6R0.3 O=C(O)C(O)CO 143500 [1,0,0,0,0,0|2,0,0]=3 82 B8R0.2 CCC(C)C(N)C(=O)O 390253 [0,1,0,0,0,0|0,0,0]=1 83 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M03002 [0,1,0,0,0,0|0,0,0]=1 84 B8R0.2 COC(=O)C(Br)C(C)C 078833 [0,1,0,0,0,0|1,0,0]=2 85 B8R0.2 COC(=O)C(Cl)C(C)=O 094734 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.2 COC(=O)C(N)C(C)C M03137 [0,1,0,0,0,0|0,0,0]=1 87 B8R0.2 COC(=O)[C@@H](N)C(C)C 003820 [0,1,0,0,0,0|0,0,0]=1 88 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O M02985 [0,1,0,0,0,0|1,0,0]=2 89 B8R0.2 COC(=O)[C@H](N)[C@@H](C)O 463143 [0,1,0,0,0,0|1,0,0]=2 90 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 040071 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 044734 [0,1,0,0,0,0|0,0,0]=1 92 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O M06142 [0,1,0,0,0,0|0,0,0]=1 93 B8R0.27 CC(C)C(C)S(=O)(=O)Cl 069683 [0,1,0,0,0,0|2,0,1]=4 94 B8R0.27 CC(C)C(N)C(F)(F)F 032778 [0,1,0,0,0,0|2,0,1]=4 95 B8R0.27 CC(C)C(N)C(F)(F)F 093829 [0,1,0,0,0,0|2,0,1]=4 96 B8R0.27 CC(C)[C@@H](N)C(F)(F)F 044265 [0,1,0,0,0,0|2,0,1]=4 97 B8R0.27 CC(C)[C@@H](N)C(F)(F)F 093830 [0,1,0,0,0,0|2,0,1]=4 98 B8R0.27 CC(C)[C@H](N)C(F)(F)F 044266 [0,1,0,0,0,0|2,0,1]=4 99 B8R0.27 CC(C)[C@H](N)C(F)(F)F 093831 [0,1,0,0,0,0|2,0,1]=4 100 B8R0.27 NC(C(=O)O)C(F)(F)F 009353 [0,1,0,0,0,0|2,0,0]=3 101 B8R0.27 O=C(O)C(F)C(F)(F)F 010543 [0,1,0,0,0,0|3,0,0]=4 102 B8R0.37 C(F)(F)C(F)(F)C(=O)O 007374 [0,1,0,0,0,0|3,0,0]=4 103 B8R1.50 CC1CCC(=O)C1=O 319433 [0,0,0,1,0,0|2,0,1]=4 104 B8R1.50 O=C1COC(=O)C1Cl 103429 [0,0,0,1,0,0|2,0,1]=4 105 B8R1.54 N[C@@H](C(=O)O)C1CC1 332550 [0,0,0,1,0,0|0,0,0]=1 106 B8R1.54 N[C@H](C(=O)O)C1CC1 040025 [0,0,0,1,0,0|0,0,0]=1 107 B8R1.77 CC1(C)CC1C(=O)O 066488 [0,0,0,1,0,0|1,0,0]=2 108 B8R1.77 O=C(O)C1CC1(F)F 024173 [0,0,0,1,0,0|3,0,0]=4 109 B8R0.23 CC(=O)CC(C)C(=O)O 066644 [0,0,0,0,0,1|2,0,1]=4 110 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M03026 [0,0,0,0,0,1|2,0,1]=4 111 B8R0.23 CC(=O)OC(C)C(=O)O 104166 [0,0,0,0,0,1|2,0,1]=4 112 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 036652 [0,0,0,0,0,1|2,0,1]=4 113 B8R0.23 CC(C)CC(N)C(=O)O 080309 [0,0,0,0,0,1|0,0,0]=1 114 B8R0.23 CC(C)CC(N)C(=O)O 235900 [0,0,0,0,0,1|0,0,0]=1 115 B8R0.23 CC(C)CC(O)C(=O)O 320241 [0,0,0,0,0,1|1,0,0]=2 116 B8R0.23 CC(C)C[C@@H](N)C(=O)O 043443 [0,0,0,0,0,1|0,0,0]=1 117 B8R0.23 CC(C)C[C@H](N)C(=O)O 102086 [0,0,0,0,0,1|0,0,0]=1 118 B8R0.23 CC(C)C[C@H](N)C(=O)O M03060 [0,0,0,0,0,1|0,0,0]=1 119 B8R0.23 CC(C)C[C@H](N)C(N)=O 224383 [0,0,0,0,0,1|1,0,0]=2 120 B8R0.23 CC(C)C[C@H](O)C(=O)O 233788 [0,0,0,0,0,1|1,0,0]=2 121 B8R0.23 CC(C)NC(=O)C(=O)O 031905 [0,0,0,0,0,1|1,0,1]=3 122 B8R0.23 CS(=O)C[C@H](N)C(=O)O 226042 [0,0,0,0,0,1|2,0,0]=3 123 B8R0.23 NC(=O)C[C@H](N)C(=O)O 236717 [0,0,0,0,0,1|2,0,1]=4 124 B8R0.23 NC(=O)C[C@H](N)C(=O)O M02998 [0,0,0,0,0,1|2,0,1]=4 125 B8R0.23 NC(CC(=O)O)C(=O)O 237050 [0,0,0,0,0,1|2,0,1]=4 126 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 102085 [0,0,0,0,0,1|2,0,1]=4 127 B8R0.23 N[C@@H](CC(=O)O)C(=O)O M03000 [0,0,0,0,0,1|2,0,1]=4 128 B8R0.23 N[C@H](CC(=O)O)C(=O)O 040077 [0,0,0,0,0,1|2,0,1]=4 129 B5R0.1 C#CCC(C)C 104535 [2,0,0,0,0,0|1,0,1]=4 130 B5R0.1 C=CCC(C)C 106337 [2,0,0,0,0,0|1,0,0]=3 131 B5R0.1 CC#CC(=O)O 009075 [2,0,0,0,0,0|0,0,2]=4 132 B5R0.1 CC(=O)CCCl 069833 [2,0,0,0,0,0|2,0,0]=4 133 B5R0.1 CC(=O)CCO 358442 [2,0,0,0,0,0|2,0,0]=4 134 B5R0.1 CC(C)=CC=O 386384 [2,0,0,0,0,0|0,0,2]=4 135 B5R0.1 CC(C)CC#N 386919 [2,0,0,0,0,0|1,0,1]=4 136 B5R0.1 CC(C)CC=O 094970 [2,0,0,0,0,0|0,0,0]=2 137 B5R0.1 CC(C)CCBr BR1353 [2,0,0,0,0,0|1,0,1]=4 138 B5R0.1 CC(C)CCI 046949 [2,0,0,0,0,0|1,0,1]=4 139 B5R0.1 CC(C)CCN 097749 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.1 CC(C)CCO 097704 [2,0,0,0,0,0|0,0,1]=3 141 B5R0.1 CC(C)CCO 103352 [2,0,0,0,0,0|0,0,1]=3 142 B5R0.1 CC(C)CCS 358459 [2,0,0,0,0,0|0,1,1]=4 143 B5R0.1 CC(C)CNN 023508 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.1 CC(C)NC=O 103706 [2,0,0,0,0,0|1,0,0]=3 145 B5R0.1 CC(O)CCO 099380 [2,0,0,0,0,0|1,0,1]=4 146 B5R0.1 CCCB(O)O 092177 [2,0,0,0,0,0|1,0,1]=4 147 B5R0.1 CCCC(=O)Cl 098879 [2,0,0,0,0,0|1,0,0]=3 148 B5R0.1 CCCC(=O)O 102473 [2,0,0,0,0,0|0,0,0]=2 149 B5R0.1 CCCC(C)C 098758 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.1 CCCC(C)O 099024 [2,0,0,0,0,0|1,0,1]=4 151 B5R0.1 CCCC(N)=O 356018 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.1 CCC[C@H](C)O 036089 [2,0,0,0,0,0|1,0,1]=4 153 B5R0.1 CCC[N+](=O)[O-] 520877 [2,0,0,0,0,0|1,0,1]=4 154 B5R0.1 CCOC(=O)Cl 099901 [2,0,0,0,0,0|2,0,0]=4 155 B5R0.1 CCOC(C)=O 035909 [2,0,0,0,0,0|2,0,0]=4 156 B5R0.1 CCOC(C)=O 099553 [2,0,0,0,0,0|2,0,0]=4 157 B5R0.1 CCOC(C)=O 099895 [2,0,0,0,0,0|2,0,0]=4 158 B5R0.1 CCOC(N)=O 099367 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.1 CN(C)CCO 044665 [2,0,0,0,0,0|1,0,1]=4 160 B5R0.1 CNCC(=O)O 095119 [2,0,0,0,0,0|1,0,0]=3 161 B5R0.1 CNCC(C)C 047078 [2,0,0,0,0,0|2,0,0]=4 162 B5R0.1 COCC(=O)Cl 053542 [2,0,0,0,0,0|2,0,0]=4 163 B5R0.1 COCC(=O)O 237785 [2,0,0,0,0,0|1,0,0]=3 164 B5R0.1 COCC(C)=O 002450 [2,0,0,0,0,0|2,0,0]=4 165 B5R0.1 CSCC(=O)O 010416 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.1 CSCC(N)=O 092321 [2,0,0,0,0,0|2,0,0]=4 167 B5R0.1 C[C@@H](N)CCO 092790 [2,0,0,0,0,0|1,0,1]=4 168 B5R0.1 C[C@@H](O)CCO 041923 [2,0,0,0,0,0|1,0,1]=4 169 B5R0.1 C[C@H](N)CCO 092789 [2,0,0,0,0,0|1,0,1]=4 170 B5R0.1 C[C@H](O)CCO 041922 [2,0,0,0,0,0|1,0,1]=4 171 B5R0.1 C\C=C\C(=O)O 092792 [2,0,0,0,0,0|0,0,2]=4 172 B5R0.1 N#CCC(=O)O 098058 [2,0,0,0,0,0|1,0,1]=4 173 B5R0.1 NC(=O)CCBr 456436 [2,0,0,0,0,0|2,0,0]=4 174 B5R0.1 NC(=O)CCCl 180018 [2,0,0,0,0,0|2,0,0]=4 175 B5R0.1 NCCC(=O)O 044720 [2,0,0,0,0,0|1,0,0]=3 176 B5R0.1 NCCC(N)=O 221578 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.1 NOCC(=O)O 222804 [2,0,0,0,0,0|2,0,0]=4 178 B5R0.1 O=C(Cl)CCBr 104627 [2,0,0,0,0,0|2,0,0]=4 179 B5R0.1 O=C(Cl)CCCl 095162 [2,0,0,0,0,0|2,0,0]=4 180 B5R0.1 O=C(O)CCBr 003025 [2,0,0,0,0,0|1,0,0]=3 181 B5R0.1 O=C(O)CCCl 242740 [2,0,0,0,0,0|1,0,0]=3 182 B5R0.1 O=C(O)CCI 003069 [2,0,0,0,0,0|1,0,0]=3 183 B5R0.1 O=C(O)CCO 147100 [2,0,0,0,0,0|1,0,0]=3 184 B5R0.1 O=C(O)CCS 094485 [2,0,0,0,0,0|1,0,0]=3 185 B5R0.3 C=CC(O)CC 464567 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.3 CCC(C)C=O 103622 [2,0,0,0,0,0|1,0,0]=3 187 B5R0.3 CCC(C)CO 358145 [2,0,0,0,0,0|1,0,1]=4 188 B5R0.3 CCC(N)CC 094499 [2,0,0,0,0,0|1,0,1]=4 189 B5R0.3 CCC(N)CO 091481 [2,0,0,0,0,0|0,0,1]=3 190 B5R0.3 CC[C@@H](N)CO 012703 [2,0,0,0,0,0|0,0,1]=3 191 B5R0.3 CC[C@H](C)CO 473128 [2,0,0,0,0,0|1,0,1]=4 192 B5R0.3 CC[C@H](N)CO 012704 [2,0,0,0,0,0|0,0,1]=3 193 B5R0.3 NC(CO)CO 043594 [2,0,0,0,0,0|1,0,1]=4 194 B5R0.5 C=C(C)C(=O)O 098014 [2,0,0,0,0,0|1,0,1]=4 195 B5R0.5 CC(=O)C(=O)O 168700 [2,0,0,0,0,0|1,0,1]=4 196 B5R0.5 CC(=O)C(C)C 098965 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.5 CC(=O)C(C)Cl 520345 [2,0,0,0,0,0|2,0,0]=4 198 B5R0.5 CC(=O)C(C)O 449308 [2,0,0,0,0,0|2,0,0]=4 199 B5R0.5 CC(Br)C(=O)Br BR1124 [2,0,0,0,0,0|2,0,0]=4 200 B5R0.5 CC(Br)C(=O)O BR1120 [2,0,0,0,0,0|1,0,0]=3 201 B5R0.5 CC(Br)C(N)=O 222852 [2,0,0,0,0,0|1,0,1]=4 202 B5R0.5 CC(C)B(O)O 065614 [2,0,0,0,0,0|2,0,0]=4 203 B5R0.5 CC(C)C(=N)N 017191 [2,0,0,0,0,0|1,0,1]=4 204 B5R0.5 CC(C)C(=O)Cl 005019 [2,0,0,0,0,0|1,0,1]=4 205 B5R0.5 CC(C)C(=O)O 099395 [2,0,0,0,0,0|1,0,0]=3 206 B5R0.5 CC(C)C(C)C 101556 [2,0,0,0,0,0|1,0,1]=4 207 B5R0.5 CC(C)C(N)=O 091536 [2,0,0,0,0,0|0,0,1]=3 208 B5R0.5 CC(C)S(=O)[O-] 035599 [2,0,0,0,0,0|2,0,0]=4 209 B5R0.5 CC(C)[N+](=O)[O-] 098355 [2,0,0,0,0,0|2,0,0]=4 210 B5R0.5 CC(Cl)C(=O)Cl 099576 [2,0,0,0,0,0|2,0,0]=4 211 B5R0.5 CC(Cl)C(=O)O 240303 [2,0,0,0,0,0|1,0,0]=3 212 B5R0.5 CC(Cl)C(N)=O 369655 [2,0,0,0,0,0|1,0,1]=4 213 B5R0.5 CC(F)C(=O)O 024847 [2,0,0,0,0,0|1,0,0]=3 214 B5R0.5 CC(N)C(=O)O 094978 [2,0,0,0,0,0|0,0,0]=2 215 B5R0.5 CC(O)C(=O)O 995229 [2,0,0,0,0,0|1,0,0]=3 216 B5R0.5 CC(O)C(=O)[O-] 492494 [2,0,0,0,0,0|1,0,1]=4 217 B5R0.5 CC(O)C(N)=O 341750 [2,0,0,0,0,0|1,0,1]=4 218 B5R0.5 CC(S)C(=O)O 520330 [2,0,0,0,0,0|1,0,0]=3 219 B5R0.5 CN(C)C(N)=O 342088 [2,0,0,0,0,0|1,0,1]=4 220 B5R0.5 C[C@@H](Cl)C(=O)O 019482 [2,0,0,0,0,0|1,0,0]=3 221 B5R0.5 C[C@@H](N)C(=O)O M02932 [2,0,0,0,0,0|0,0,0]=2 222 B5R0.5 C[C@@H](N)C(N)=O 076723 [2,0,0,0,0,0|1,0,0]=3 223 B5R0.5 C[C@@H](O)C(=O)O 208594 [2,0,0,0,0,0|1,0,0]=3 224 B5R0.5 C[C@@H](O)C(=O)[O-] 103154 [2,0,0,0,0,0|1,0,1]=4 225 B5R0.5 C[C@@H](O)C(N)=O 094768 [2,0,0,0,0,0|1,0,1]=4 226 B5R0.5 C[C@@H](O)[C@@H](C)O 044769 [2,0,0,0,0,0|2,0,0]=4 227 B5R0.5 C[C@H](Br)C(=O)O 094052 [2,0,0,0,0,0|1,0,0]=3 228 B5R0.5 C[C@H](Cl)C(=O)O 216004 [2,0,0,0,0,0|1,0,0]=3 229 B5R0.5 C[C@H](N)C(=O)O 080323 [2,0,0,0,0,0|0,0,0]=2 230 B5R0.5 C[C@H](N)C(N)=O 092189 [2,0,0,0,0,0|1,0,0]=3 231 B5R0.5 C[C@H](O)C(=O)O 103316 [2,0,0,0,0,0|1,0,0]=3 232 B5R0.5 C[C@H](O)C(=O)[O-] 448793 [2,0,0,0,0,0|1,0,1]=4 233 B5R0.5 C[C@H](O)[C@@H](C)O 104082 [2,0,0,0,0,0|2,0,0]=4 234 B5R0.5 C[C@H](O)[C@H](C)O 044770 [2,0,0,0,0,0|2,0,0]=4 235 B5R0.5 NC(=O)C(=O)O 240454 [2,0,0,0,0,0|1,0,1]=4 236 B5R0.5 O=C(O)C(Br)Br 103029 [2,0,0,0,0,0|2,0,0]=4 237 B5R0.5 O=C(O)C(Cl)Cl 095059 [2,0,0,0,0,0|2,0,0]=4 238 B5R0.5 O=C(O)C(F)F 001231 [2,0,0,0,0,0|2,0,0]=4 239 B5R0.5 O=C(O)C(F)F 019092 [2,0,0,0,0,0|2,0,0]=4 240 B5R0.5 O=C(O)C(O)O 143700 [2,0,0,0,0,0|2,0,0]=4 241 B7R0.2 C=CC(=O)NC(C)C 046835 [1,1,0,0,0,0|2,0,0]=4 242 B7R0.2 CC(C)C[C@H](N)CO M03441 [1,1,0,0,0,0|1,0,1]=4 243 B7R0.2 CC(C)NC(=O)CCl 307988 [1,1,0,0,0,0|2,0,0]=4 244 B7R0.2 CCC(C)CC(=O)O 002768 [1,1,0,0,0,0|0,0,0]=2 245 B7R0.2 CCC(C)NC(C)=O 103813 [1,1,0,0,0,0|2,0,0]=4 246 B7R0.2 COC(=O)C=C(C)C 358413 [1,1,0,0,0,0|0,0,2]=4 247 B7R0.2 COC(=O)CC(=O)O 227679 [1,1,0,0,0,0|1,0,1]=4 248 B7R0.2 COC(=O)CC(C)=O 094497 [1,1,0,0,0,0|1,0,1]=4 249 B7R0.2 COC(=O)CC(C)C 046834 [1,1,0,0,0,0|0,0,0]=2 250 B7R0.2 COC(=O)CN(C)C 099922 [1,1,0,0,0,0|1,0,0]=3 251 B7R0.2 COC(=O)C[C@@H](C)O 079225 [1,1,0,0,0,0|1,0,0]=3 252 B7R0.2 COC(=O)C[C@H](C)O 208678 [1,1,0,0,0,0|1,0,0]=3 253 B7R0.2 NCC(O)CC(=O)O 093269 [1,1,0,0,0,0|1,0,0]=3 254 B7R0.9 C=C(C)CC(C)(C)C 099019 [1,1,0,0,0,0|2,0,0]=4 255 B7R0.9 CC(=O)NC(C)(C)C 342025 [1,1,0,0,0,0|2,0,0]=4 256 B7R0.9 CC(=O)OC(C)(C)C 094033 [1,1,0,0,0,0|2,0,0]=4 257 B7R0.9 CC(C)(C)CC(=O)Cl 049750 [1,1,0,0,0,0|1,0,0]=3 258 B7R0.9 CC(C)(C)CC(=O)O 078718 [1,1,0,0,0,0|0,0,0]=2 259 B7R0.9 CC(C)(C)CC(N)=O 102508 [1,1,0,0,0,0|1,0,0]=3 260 B7R0.9 CC(C)(C)NC(N)=O 342232 [1,1,0,0,0,0|2,0,0]=4 261 B7R0.9 CC(C)(C)OC(N)=O 043378 [1,1,0,0,0,0|2,0,0]=4 262 B7R0.9 CC(C)(N)CC(=O)O 023437 [1,1,0,0,0,0|0,0,0]=2 263 B7R0.9 CC(C)CS(=O)(=O)Cl 069682 [1,1,0,0,0,0|1,0,1]=4 264 B7R0.9 CC(C)CS(N)(=O)=O 098399 [1,1,0,0,0,0|1,0,1]=4 265 B7R0.9 CS(=O)(=O)CC(=O)O 003739 [1,1,0,0,0,0|2,0,0]=4 266 B7R0.9 O=C(O)CC(F)(F)F 001558 [1,1,0,0,0,0|2,0,0]=4 267 B7R0.5 C=CCC(C)C(=O)O 239804 [1,1,0,0,0,0|1,0,1]=4 268 B7R0.5 C=CC[C@@H](N)C(=O)O 218874 [1,1,0,0,0,0|0,0,1]=3 269 B7R0.5 C=CC[C@H](N)C(=O)O 062238 [1,1,0,0,0,0|0,0,1]=3 270 B7R0.5 CCCC(Br)C(=O)O 114500 [1,1,0,0,0,0|1,0,0]=3 271 B7R0.5 CCCC(C)C(=O)Cl 014675 [1,1,0,0,0,0|2,0,0]=4 272 B7R0.5 CCCC(C)C(=O)O 239960 [1,1,0,0,0,0|1,0,0]=3 273 B7R0.5 CCCC(C)C(N)=O 103248 [1,1,0,0,0,0|2,0,0]=4 274 B7R0.5 CCCC(N)C(=O)O 044733 [1,1,0,0,0,0|0,0,0]=2 275 B7R0.5 CCC[C@@H](N)C(=O)O 044736 [1,1,0,0,0,0|0,0,0]=2 276 B7R0.5 CCC[C@H](N)C(=O)O 036432 [1,1,0,0,0,0|0,0,0]=2 277 B7R0.5 CC\C=C(/C)C(=O)O 002778 [1,1,0,0,0,0|1,0,1]=4 278 B7R0.5 CC\C=C(/C)C(=O)O 102663 [1,1,0,0,0,0|1,0,1]=4 279 B7R0.5 COC[C@@H](N)C(=O)O 079034 [1,1,0,0,0,0|0,0,0]=2 280 B7R0.5 COC[C@H](N)C(=O)O 093724 [1,1,0,0,0,0|0,0,0]=2 281 B7R0.5 CSC[C@H](N)C(=O)O 045340 [1,1,0,0,0,0|0,0,0]=2 282 B7R0.5 NCC[C@H](N)C(=O)O 493318 [1,1,0,0,0,0|0,0,0]=2 283 B7R0.5 NCC[C@H](O)C(=O)O 011347 [1,1,0,0,0,0|1,0,0]=3 284 B7R0.5 N[C@@H](CCO)C(=O)O 040037 [1,1,0,0,0,0|0,0,0]=2 285 B7R0.10 CCC(Br)C(=O)OC 006777 [1,1,0,0,0,0|1,0,0]=3 286 B7R0.10 CCC(C)C(=O)NC 102997 [1,1,0,0,0,0|2,0,0]=4 287 B7R0.10 CCC(C)C(=O)OC 035885 [1,1,0,0,0,0|1,0,0]=3 288 B7R0.10 CCC(N)C(=O)OC 241817 [1,1,0,0,0,0|0,0,0]=2 289 B7R0.10 COC(=O)[C@@H](C)CBr 053967 [1,1,0,0,0,0|2,0,0]=4 290 B7R0.10 COC(=O)[C@@H](N)CCl 390254 [1,1,0,0,0,0|1,0,0]=3 291 B7R0.10 COC(=O)[C@@H](N)CO M03012 [1,1,0,0,0,0|1,0,0]=3 292 B7R0.10 COC(=O)[C@@H](N)CS 045338 [1,1,0,0,0,0|1,0,0]=3 293 B7R0.10 COC(=O)[C@@H](O)CO 078180 [1,1,0,0,0,0|2,0,0]=4 294 B7R0.10 COC(=O)[C@H](C)CBr 104234 [1,1,0,0,0,0|2,0,0]=4 295 B7R0.10 COC(=O)[C@H](N)CO 045371 [1,1,0,0,0,0|1,0,0]=3 296 B7R0.13 CC(C)(CBr)C(=O)O 094021 [1,1,0,0,0,0|2,0,0]=4 297 B7R0.13 CC(C)(CCl)C(=O)O 105948 [1,1,0,0,0,0|2,0,0]=4 298 B7R0.13 CC(C)(CO)C(=O)O 147000 [1,1,0,0,0,0|2,0,0]=4 299 B7R0.13 CCC(C)(C)C(=O)O 035602 [1,1,0,0,0,0|1,0,0]=3 300 B7R0.13 CCC(C)(C)C(C)=O 005871 [1,1,0,0,0,0|2,0,0]=4 301 B7R0.13 CCC(F)(F)C(=O)O 024845 [1,1,0,0,0,0|1,0,0]=3 302 B7R0.13 CC[C@](C)(N)C(=O)O 208668 [1,1,0,0,0,0|0,0,0]=2 303 B7R0.14 CC(C)(C)C(O)CO 105040 [1,1,0,0,0,0|1,0,1]=4 304 B7R0.14 CC(C)(C)[C@H](N)CO 208674 [1,1,0,0,0,0|0,0,1]=3 305 B7R0.14 CC(CO)C(C)(C)C 102491 [1,1,0,0,0,0|1,0,1]=4 306 B7R0.15 CCC(CC)C(=O)Cl 099324 [1,1,0,0,0,0|2,0,0]=4 307 B7R0.15 CCC(CC)C(=O)O 237870 [1,1,0,0,0,0|1,0,0]=3 308 B7R0.15 CCC(CC)C(C)=O 046100 [1,1,0,0,0,0|2,0,0]=4 309 B7R0.15 CCC(CC)C(N)=O 103936 [1,1,0,0,0,0|2,0,0]=4 310 B7R0.15 O=C(O)C(CBr)CBr 094009 [1,1,0,0,0,0|2,0,0]=4 311 B9R0.10 NC(CC(=O)O)C(F)(F)F 001477 [0,1,0,0,0,1|2,0,0]=4 312 B9R0.23 COC(=O)C(N)CC(C)C 003822 [0,1,0,0,0,1|0,0,0]=2 313 B9R0.42 COC(=O)CC(=O)C(C)C 014783 [0,1,0,0,0,1|1,0,1]=4 314 B9R0.42 COC(=O)CC(N)C(=O)O 364234 [0,1,0,0,0,1|1,0,1]=4 315 B9R0.57 NC(CC(F)(F)F)C(=O)O 001476 [0,1,0,0,0,1|2,0,0]=4 316 B9R0.6 CCOC(=O)C(Br)C(C)C 079431 [0,2,0,0,0,0|1,0,0]=3 317 B9R0.6 CCOC(=O)C(N)C(C)C 002960 [0,2,0,0,0,0|0,0,0]=2 318 B9R0.6 CCOC(=O)[C@H](N)C(C)C 222219 [0,2,0,0,0,0|0,0,0]=2 319 B9R0.25 COC(=O)C(N)C(F)(F)F 033043 [0,2,0,0,0,0|2,0,0]=4 320 B9R0.25 COC(=O)[C@@H](N)C(C)(C)C 078750 [0,2,0,0,0,0|0,0,0]=2 321 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC M03123 [0,2,0,0,0,0|0,0,0]=2 322 B7R1.2 CC1CCC(=O)N1 232918 [1,0,0,1,0,0|2,0,0]=4 323 B7R1.2 CC1CCC(=O)O1 243089 [1,0,0,1,0,0|2,0,0]=4 324 B7R1.2 CC1CCC(O)C1 013642 [1,0,0,1,0,0|1,0,1]=4 325 B7R1.2 CC1COC(=O)O1 044922 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.2 C[C@@H]1COC(=O)O1 237778 [1,0,0,1,0,0|1,0,0]=3 327 B7R1.2 O=C1C[C@@H](O)CN1 047704 [1,0,0,1,0,0|2,0,0]=4 328 B7R1.2 O=C1C[C@H](O)CN1 093766 [1,0,0,1,0,0|2,0,0]=4 329 B7R1.2 O=C1OCC(F)O1 098380 [1,0,0,1,0,0|2,0,0]=4 330 B7R1.20 CC(=O)NC1CC1 103802 [1,0,0,1,0,0|2,0,0]=4 331 B7R1.20 O=C(O)CC1CC1 003710 [1,0,0,1,0,0|0,0,0]=2 332 B7R1.4 CC1CCCC1=O 217631 [1,0,0,1,0,0|2,0,0]=4 333 B7R1.4 CC1CCOC1=O 092467 [1,0,0,1,0,0|1,0,0]=3 334 B7R1.4 NC1CCNC1=O 047644 [1,0,0,1,0,0|1,0,0]=3 335 B7R1.4 NC1CCOC1=O 432676 [1,0,0,1,0,0|0,0,0]=2 336 B7R1.4 N[C@@H]1CCC[C@H]1O 093661 [1,0,0,1,0,0|1,0,1]=4 337 B7R1.4 N[C@H]1CCOC1=O 078519 [1,0,0,1,0,0|0,0,0]=2 338 B7R1.4 O=C1NCCC1O 093757 [1,0,0,1,0,0|2,0,0]=4 339 B7R1.18 CC(=O)C1CCC1 513334 [1,0,0,1,0,0|2,0,0]=4 340 B7R1.18 NC(=O)C1CCC1 243268 [1,0,0,1,0,0|2,0,0]=4 341 B7R1.18 O=C(Cl)C1CCC1 009110 [1,0,0,1,0,0|2,0,0]=4 342 B7R1.18 O=C(O)C1CCC1 003366 [1,0,0,1,0,0|1,0,0]=3 343 B7R1.18 O=C(O)C1CCN1 047646 [1,0,0,1,0,0|0,0,0]=2 344 B7R1.18 O=C(O)C1CNC1 035210 [1,0,0,1,0,0|2,0,0]=4 345 B7R1.18 O=C(O)C1CNC1 040102 [1,0,0,1,0,0|2,0,0]=4 346 B7R1.19 NC(=O)C1(Br)CC1 244431 [1,0,0,1,0,0|2,0,0]=4 347 B7R1.19 NC1(C(=O)O)CC1 043411 [1,0,0,1,0,0|0,0,0]=2 348 B7R1.19 O=C(O)C1(Br)CC1 043233 [1,0,0,1,0,0|1,0,0]=3 349 B7R1.22 N\C(=N/O)C1CC1 092428 [1,0,0,1,0,0|1,0,1]=4 350 B9R1.35 CC(C)[C@@H]1COC(=O)N1 092262 [0,0,0,1,0,1|1,0,0]=3 351 B9R1.35 CC(C)[C@H]1COC(=O)N1 208760 [0,0,0,1,0,1|1,0,0]=3 352 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 M03214 [0,0,0,1,0,1|1,0,0]=3 353 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 040068 [0,0,0,1,0,1|1,0,0]=3 354 B9R1.69 CC1CCC(=O)CC1C 474237 [0,0,0,1,0,1|2,0,0]=4 355 B9R1.101 COC(=O)C(N)C1CC1 042963 [0,1,0,1,0,0|0,0,0]=2 356 B9R1.138 CC1(C)COC(=O)[C@@H]1O 337172 [0,1,0,1,0,0|1,0,0]=3 357 B9R1.138 CN1C(=O)OCC1(C)C 095043 [0,1,0,1,0,0|2,0,0]=4 358 B7R0.6 CC(=O)CCC(=O)O 079484 [1,0,0,0,0,1|1,0,1]=4 359 B7R0.6 CC(=O)CCC(C)C 106440 [1,0,0,0,0,1|1,0,0]=3 360 B7R0.6 CC(=O)CCN(C)C 043224 [1,0,0,0,0,1|2,0,0]=4 361 B7R0.6 CC(=O)NCC(=O)O 097974 [1,0,0,0,0,1|1,0,1]=4 362 B7R0.6 CC(=O)NCC(C)C 103683 [1,0,0,0,0,1|1,0,0]=3 363 B7R0.6 CC(=O)OCC(=O)O 228175 [1,0,0,0,0,1|1,0,1]=4 364 B7R0.6 CC(=O)OCC(C)C 095004 [1,0,0,0,0,1|1,0,0]=3 365 B7R0.6 CC(C)COC(=O)Cl 046752 [1,0,0,0,0,1|1,0,0]=3 366 B7R0.6 CC(C)SCC(=O)O 311009 [1,0,0,0,0,1|0,0,0]=2 367 B7R0.6 CC(C)\C=C\C(=O)O 011183 [1,0,0,0,0,1|0,0,1]=3 368 B7R0.6 CN(C)CCC(=O)O 046799 [1,0,0,0,0,1|1,0,0]=3 369 B9R0.7 CS(=O)CCC(N)C(=O)O 003117 [0,0,0,0,0,2|2,0,0]=4 370 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 040136 [0,0,0,0,0,2|0,0,0]=2