0 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.16 CC(C)C(N)B(O)O 33617 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,0,0,0,0,0|1,0,0]=1 8 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,0,0,0,0,0|1,0,0]=1 9 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,0,0,0,0,0|2,0,1]=3 11 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,0,0,0,0,0|1,0,0]=1 12 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,0,0,0,0,0|1,0,0]=1 14 B7R0.16 NC(=O)C(N)C(N)=O 24631 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,0,0,0,0,0|3,0,1]=4 16 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,0,0,0,0,0|3,0,1]=4 17 B6R0.2 CC(C)=CC(=O)Cl 35639 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.2 CC(C)=CC(=O)O 21295 [1,0,0,0,0,0|0,0,2]=3 19 B6R0.2 CC(C)CB(O)O 7976 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.2 CC(O)CC(=O)O 13860 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.2 CN(C)CC(=O)O 21520 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.2 O=C(O)CC(=O)O 35063 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.3 C=CC(N)C(=O)O 21785 [1,0,0,0,0,0|0,0,2]=3 31 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [1,0,0,0,0,0|0,0,2]=3 32 B6R0.3 C=C[C@H](N)C(=O)O 21786 [1,0,0,0,0,0|0,0,2]=3 33 B6R0.3 C=C[C@H](N)C(=O)O 29432 [1,0,0,0,0,0|0,0,2]=3 34 B6R0.3 CC(C)[C@@H](N)CO 5789 [1,0,0,0,0,0|0,0,1]=2 35 B6R0.3 CC(C)[C@H](N)CO 5790 [1,0,0,0,0,0|0,0,1]=2 36 B6R0.3 CC(CN)C(=O)O 21922 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.3 CC(CN)C(=O)O 30383 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.3 CCC(=O)C(=O)O 24837 [1,0,0,0,0,0|1,0,1]=3 39 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,0,0,0,0,0|1,0,2]=4 40 B6R0.3 CCC(Br)C(=O)O 14564 [1,0,0,0,0,0|1,0,0]=2 41 B6R0.3 CCC(C)B(O)O 29484 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.3 CCC(N)C(=O)O 27168 [1,0,0,0,0,0|0,0,0]=1 43 B6R0.3 CCN(C)C(=O)Cl 16066 [1,0,0,0,0,0|3,0,0]=4 44 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,0,0,0,0,0|1,0,0]=2 45 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,0,0,0,0,0|1,0,0]=2 46 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,0,0,0,0,0|0,0,0]=1 47 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,0,0,0,0,0|0,0,0]=1 48 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,0,0,0,0,0|1,0,0]=2 50 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,0,0,0,0,0|1,0,0]=2 51 B6R0.3 CC[C@H](N)B(O)O 33648 [1,0,0,0,0,0|1,0,1]=3 52 B6R0.3 CC[C@H](N)B(O)O 33649 [1,0,0,0,0,0|1,0,1]=3 53 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,0,0,0,0,0|0,0,0]=1 54 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,0,0,0,0,0|0,0,0]=1 55 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,0,0,0,0,0|1,0,0]=2 57 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,0,0,0,0,0|2,0,0]=3 59 B6R0.3 C[C@H](CO)C(=O)O 14230 [1,0,0,0,0,0|2,0,0]=3 60 B6R0.3 C\C=C(/C)C(=O)O 30426 [1,0,0,0,0,0|1,0,2]=4 61 B6R0.3 NC(=O)[C@@H](N)CO 26034 [1,0,0,0,0,0|2,0,0]=3 62 B6R0.3 NC(CO)C(=O)O 11003 [1,0,0,0,0,0|1,0,0]=2 63 B6R0.3 NC(CS)C(=O)O 12372 [1,0,0,0,0,0|1,0,0]=2 64 B6R0.3 NCC(N)C(=O)O 13822 [1,0,0,0,0,0|1,0,0]=2 65 B6R0.3 NCC(O)C(=O)O 23947 [1,0,0,0,0,0|2,0,0]=3 66 B6R0.3 NC[C@@H](N)C(=O)O 13823 [1,0,0,0,0,0|1,0,0]=2 67 B6R0.3 NC[C@H](N)C(=O)O 13356 [1,0,0,0,0,0|1,0,0]=2 68 B6R0.3 NC[C@H](N)C(=O)O 13818 [1,0,0,0,0,0|1,0,0]=2 69 B6R0.3 NC[C@H](O)C(=O)O 26012 [1,0,0,0,0,0|2,0,0]=3 70 B6R0.3 N[C@@H](CO)C(=O)O 10994 [1,0,0,0,0,0|1,0,0]=2 71 B6R0.3 N[C@@H](CS)C(=O)O 19006 [1,0,0,0,0,0|1,0,0]=2 72 B6R0.3 N[C@@H](CS)C(=O)O 19010 [1,0,0,0,0,0|1,0,0]=2 73 B6R0.3 N[C@@H](CS)C(=O)O 23844 [1,0,0,0,0,0|1,0,0]=2 74 B6R0.3 N[C@H](CO)C(=O)O 10704 [1,0,0,0,0,0|1,0,0]=2 75 B6R0.3 N[C@H](CS)C(=O)O 12314 [1,0,0,0,0,0|1,0,0]=2 76 B6R0.3 N[C@H](CS)C(=O)O 16838 [1,0,0,0,0,0|1,0,0]=2 77 B6R0.3 N[C@H](CS)C(=O)O 23177 [1,0,0,0,0,0|1,0,0]=2 78 B6R0.3 N[C@H](CS)C(=O)O 29024 [1,0,0,0,0,0|1,0,0]=2 79 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,1,0,0,0,0|0,0,0]=1 80 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,1,0,0,0,0|0,0,0]=1 81 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,1,0,0,0,0|0,0,0]=1 82 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,1,0,0,0,0|0,0,0]=1 83 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,1,0,0,0,0|0,0,0]=1 84 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,1,0,0,0,0|1,0,0]=2 85 B8R0.2 COC(=O)C(N)C(C)=O 24594 [0,1,0,0,0,0|1,0,1]=3 86 B8R0.2 COC(=O)[C@@H](N)C(C)C 10897 [0,1,0,0,0,0|0,0,0]=1 87 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O 19049 [0,1,0,0,0,0|1,0,0]=2 88 B8R0.2 COC(=O)[C@H](N)C(C)C 10898 [0,1,0,0,0,0|0,0,0]=1 89 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,1,0,0,0,0|0,0,0]=1 90 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.2 C[C@@H](O)[C@@H](O)[C@@H](O)C=O 10776 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,1,0,0,0,0|2,0,0]=3 93 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO 21064 [0,1,0,0,0,0|2,0,1]=4 94 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,1,0,0,0,0|1,0,1]=3 95 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,1,0,0,0,0|0,0,0]=1 96 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,1,0,0,0,0|1,0,0]=2 97 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,1,0,0,0,0|0,0,0]=1 98 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,1,0,0,0,0|0,0,0]=1 99 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,1,0,0,0,0|0,0,0]=1 100 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,1,0,0,0,0|0,0,0]=1 101 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,1,0,0,0,0|1,0,0]=2 102 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,1,0,0,0,0|0,0,0]=1 103 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,1,0,0,0,0|0,0,0]=1 104 B8R1.50 NC1=C(O)COC1=O 35510 [0,0,0,1,0,0|1,0,2]=4 105 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,0,0,1,0,0|2,0,1]=4 107 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,0,0,1,0,0|0,0,0]=1 108 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,0,0,1,0,0|2,0,0]=3 109 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [0,0,0,0,0,1|1,0,2]=4 110 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [0,0,0,0,0,1|1,0,2]=4 111 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,0,0,0,0,1|2,0,1]=4 112 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,0,0,0,0,1|2,0,1]=4 113 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,0,0,0,0,1|2,0,1]=4 114 B8R0.23 CC(C)CC(N)B(O)O 33618 [0,0,0,0,0,1|1,0,1]=3 115 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,0,0,0,0,1|0,0,0]=1 116 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,0,0,0,0,1|1,0,0]=2 117 B8R0.23 CC(C)C[C@@H](N)B(O)O 33656 [0,0,0,0,0,1|1,0,1]=3 118 B8R0.23 CC(C)C[C@@H](N)B(O)O 33657 [0,0,0,0,0,1|1,0,1]=3 119 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,0,0,0,0,1|0,0,0]=1 120 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,0,0,0,0,1|1,0,0]=2 121 B8R0.23 CC(C)C[C@H](N)B(O)O 33650 [0,0,0,0,0,1|1,0,1]=3 122 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,0,0,0,0,1|0,0,0]=1 123 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,0,0,0,0,1|1,0,0]=2 124 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,0,0,0,0,1|1,0,0]=2 125 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,0,0,0,0,1|0,0,0]=1 126 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,0,0,0,0,1|0,0,0]=1 127 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,0,0,0,0,1|0,0,0]=1 128 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,0,0,0,0,1|0,0,0]=1 129 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,0,0,0,0,1|1,0,0]=2 130 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,0,0,0,0,1|1,0,0]=2 131 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,0,0,0,0,1|1,0,0]=2 132 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,0,0,0,0,1|1,0,0]=2 133 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,0,0,0,0,1|2,0,1]=4 134 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,0,0,0,0,1|2,0,1]=4 135 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,0,0,0,0,1|2,0,1]=4 136 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,0,0,0,0,1|2,0,1]=4 137 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,0,0,0,0,1|2,0,1]=4 138 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,0,0,0,0,1|2,0,1]=4 139 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,0,0,0,0,1|2,0,1]=4 140 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,0,0,0,0,1|2,0,1]=4 141 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,0,0,0,0,1|2,0,1]=4 142 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,0,0,0,0,1|2,0,1]=4 143 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,0,0,0,0,1|2,0,1]=4 144 B5R0.1 CC#CC(=O)O 16226 [2,0,0,0,0,0|0,0,2]=4 145 B5R0.1 CC(C)=CC=O 3075 [2,0,0,0,0,0|0,0,2]=4 146 B5R0.1 CC(C)CCI 3950 [2,0,0,0,0,0|1,0,1]=4 147 B5R0.1 CC(C)CNN 18739 [2,0,0,0,0,0|2,0,0]=4 148 B5R0.1 CC(N)CCO 29198 [2,0,0,0,0,0|1,0,1]=4 149 B5R0.1 CCCB(O)O 6019 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.1 CCCC(=N)N 16315 [2,0,0,0,0,0|2,0,0]=4 151 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|1,0,1]=4 153 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|1,0,1]=4 154 B5R0.1 CN(C)CC=O 26115 [2,0,0,0,0,0|1,0,0]=3 155 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|1,0,0]=3 156 B5R0.1 C[C@@H](O)CCO 6724 [2,0,0,0,0,0|1,0,1]=4 157 B5R0.1 C[C@H](O)CCO 6722 [2,0,0,0,0,0|1,0,1]=4 158 B5R0.1 N#CCC(=O)O 20139 [2,0,0,0,0,0|1,0,1]=4 159 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|1,0,0]=3 160 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 161 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 162 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 163 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|1,0,0]=3 164 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|1,0,0]=3 165 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.3 CCC(N)CO 14779 [2,0,0,0,0,0|0,0,1]=3 167 B5R0.3 CC[C@@H](O)CO 14093 [2,0,0,0,0,0|1,0,1]=4 168 B5R0.3 CC[C@H](O)CO 14096 [2,0,0,0,0,0|1,0,1]=4 169 B5R0.3 NC(CO)CO 11931 [2,0,0,0,0,0|1,0,1]=4 170 B5R0.3 O=CC(O)CO 13962 [2,0,0,0,0,0|2,0,0]=4 171 B5R0.3 O=C[C@@H](O)CO 6339 [2,0,0,0,0,0|2,0,0]=4 172 B5R0.3 O=C[C@@H](O)CO 6340 [2,0,0,0,0,0|2,0,0]=4 173 B5R0.3 O=C[C@H](O)CO 6338 [2,0,0,0,0,0|2,0,0]=4 174 B5R0.5 CC(=O)C(=O)O 18177 [2,0,0,0,0,0|1,0,1]=4 175 B5R0.5 CC(=O)C(C)Br 12679 [2,0,0,0,0,0|2,0,0]=4 176 B5R0.5 CC(Br)C(=O)Cl 35707 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.5 CC(C)B(O)O 7987 [2,0,0,0,0,0|2,0,0]=4 178 B5R0.5 CC(C)C(=O)Cl 18648 [2,0,0,0,0,0|1,0,1]=4 179 B5R0.5 CC(C)C(C)O 32297 [2,0,0,0,0,0|1,0,0]=3 180 B5R0.5 CC(C)C(N)=O 21345 [2,0,0,0,0,0|0,0,1]=3 181 B5R0.5 CC(Cl)C(=O)O 5746 [2,0,0,0,0,0|1,0,0]=3 182 B5R0.5 CC(F)C(=O)O 13698 [2,0,0,0,0,0|1,0,0]=3 183 B5R0.5 CC(N)B(O)O 33616 [2,0,0,0,0,0|1,0,1]=4 184 B5R0.5 CC(N)C(=O)O 11009 [2,0,0,0,0,0|0,0,0]=2 185 B5R0.5 CC(O)C(=O)O 30331 [2,0,0,0,0,0|1,0,0]=3 186 B5R0.5 CC(O)C(=O)[O-] 20459 [2,0,0,0,0,0|1,0,1]=4 187 B5R0.5 C[C@@H](Br)C(=O)O 26125 [2,0,0,0,0,0|1,0,0]=3 188 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [2,0,0,0,0,0|1,0,0]=3 189 B5R0.5 C[C@@H](N)B(O)O 33655 [2,0,0,0,0,0|1,0,1]=4 190 B5R0.5 C[C@@H](N)C(=O)O 11002 [2,0,0,0,0,0|0,0,0]=2 191 B5R0.5 C[C@@H](N)C(N)=O 12667 [2,0,0,0,0,0|1,0,0]=3 192 B5R0.5 C[C@@H](O)C(=O)O 16738 [2,0,0,0,0,0|1,0,0]=3 193 B5R0.5 C[C@H](Br)C(=O)O 8278 [2,0,0,0,0,0|1,0,0]=3 194 B5R0.5 C[C@H](N)B(O)O 33647 [2,0,0,0,0,0|1,0,1]=4 195 B5R0.5 C[C@H](N)C(=O)O 12862 [2,0,0,0,0,0|0,0,0]=2 196 B5R0.5 C[C@H](N)C(N)=O 5715 [2,0,0,0,0,0|1,0,0]=3 197 B5R0.5 C[C@H](O)C(=O)O 26021 [2,0,0,0,0,0|1,0,0]=3 198 B5R0.5 O=C(O)C(F)F 12637 [2,0,0,0,0,0|2,0,0]=4 199 B5R0.5 [*]C(=O)[C@H](C)N 24898 [2,0,0,0,0,0|1,0,0]=3 200 B7R0.2 C=CC(=O)NC(C)C 35024 [1,1,0,0,0,0|2,0,0]=4 201 B7R0.2 C=CC(C)CC(=O)O 21406 [1,1,0,0,0,0|0,0,1]=3 202 B7R0.2 CC(C)C[C@@H](N)CO 12435 [1,1,0,0,0,0|1,0,1]=4 203 B7R0.2 CC(C)C[C@H](N)CO 25957 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.2 CC(C)NC(=O)CBr 17628 [1,1,0,0,0,0|2,0,0]=4 205 B7R0.2 CCC(C)CC(=O)O 11272 [1,1,0,0,0,0|0,0,0]=2 206 B7R0.2 CCC(N)CC(=O)O 13448 [1,1,0,0,0,0|1,0,0]=3 207 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,1,0,0,0,0|0,0,0]=2 208 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,1,0,0,0,0|0,0,0]=2 209 B7R0.2 CC\C(C)=C\C(=O)O 13986 [1,1,0,0,0,0|0,0,2]=4 210 B7R0.2 COC(=O)C=C(C)C 35911 [1,1,0,0,0,0|0,0,2]=4 211 B7R0.2 COC(=O)CC(C)=O 24182 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.2 COC(=O)C[C@@H](C)O 13967 [1,1,0,0,0,0|1,0,0]=3 213 B7R0.2 COC(=O)C[C@H](C)O 13965 [1,1,0,0,0,0|1,0,0]=3 214 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [1,1,0,0,0,0|1,0,0]=3 215 B7R0.2 NC[C@H](O)CC(=O)O 5722 [1,1,0,0,0,0|1,0,0]=3 216 B7R0.2 N[C@H](CO)CC(=O)O 30050 [1,1,0,0,0,0|1,0,0]=3 217 B7R0.2 N[C@H](CO)CC(=O)O 30146 [1,1,0,0,0,0|1,0,0]=3 218 B7R0.9 CC(=O)CC(C)(C)N 19406 [1,1,0,0,0,0|1,0,0]=3 219 B7R0.9 CC(C)(C)CB(O)O 29491 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [1,1,0,0,0,0|1,0,0]=3 221 B7R0.9 CC(C)(O)CC(=O)O 6288 [1,1,0,0,0,0|0,0,0]=2 222 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [1,1,0,0,0,0|1,0,1]=4 223 B7R0.9 CC(O)CC(C)(C)O 35284 [1,1,0,0,0,0|1,0,1]=4 224 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [1,1,0,0,0,0|2,0,0]=4 225 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [1,1,0,0,0,0|0,0,1]=3 226 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [1,1,0,0,0,0|0,0,1]=3 227 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [1,1,0,0,0,0|0,0,1]=3 228 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [1,1,0,0,0,0|0,0,1]=3 229 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [1,1,0,0,0,0|0,0,1]=3 230 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [1,1,0,0,0,0|0,0,1]=3 231 B7R0.5 CCCC(C)C(=O)Cl 21794 [1,1,0,0,0,0|2,0,0]=4 232 B7R0.5 CCCC(C)C(=O)O 2465 [1,1,0,0,0,0|1,0,0]=3 233 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,1,0,0,0,0|1,0,0]=3 234 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,1,0,0,0,0|0,0,0]=2 235 B7R0.5 NC(CCO)C(=O)O 13833 [1,1,0,0,0,0|0,0,0]=2 236 B7R0.5 NC(CCS)C(=O)O 19432 [1,1,0,0,0,0|0,0,0]=2 237 B7R0.5 NCCC(N)C(=O)O 13824 [1,1,0,0,0,0|0,0,0]=2 238 B7R0.5 NCCC(N)C(=O)O 14752 [1,1,0,0,0,0|0,0,0]=2 239 B7R0.5 NCCC(O)C(=O)O 23215 [1,1,0,0,0,0|1,0,0]=3 240 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [1,1,0,0,0,0|0,0,0]=2 241 B7R0.5 NCC[C@H](N)C(=O)O 35110 [1,1,0,0,0,0|0,0,0]=2 242 B7R0.5 NCC[C@H](O)C(=O)O 5719 [1,1,0,0,0,0|1,0,0]=3 243 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [1,1,0,0,0,0|0,0,0]=2 244 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [1,1,0,0,0,0|0,0,0]=2 245 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [1,1,0,0,0,0|0,0,0]=2 246 B7R0.5 N[C@H](CCO)C(=O)O 13826 [1,1,0,0,0,0|0,0,0]=2 247 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [1,1,0,0,0,0|2,0,0]=4 248 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [1,1,0,0,0,0|1,0,0]=3 249 B7R0.10 CCC(Br)C(=O)OC 20191 [1,1,0,0,0,0|1,0,0]=3 250 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [1,1,0,0,0,0|0,0,0]=2 251 B7R0.10 COC(=O)C(Cl)CCl 24797 [1,1,0,0,0,0|2,0,0]=4 252 B7R0.10 COC(=O)C(N)CO 10908 [1,1,0,0,0,0|1,0,0]=3 253 B7R0.10 COC(=O)C(O)OC 17980 [1,1,0,0,0,0|2,0,0]=4 254 B7R0.10 COC(=O)[C@@H](N)CO 10895 [1,1,0,0,0,0|1,0,0]=3 255 B7R0.10 COC(=O)[C@@H](N)CS 10881 [1,1,0,0,0,0|1,0,0]=3 256 B7R0.10 COC(=O)[C@H](N)CO 10896 [1,1,0,0,0,0|1,0,0]=3 257 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [1,1,0,0,0,0|2,0,0]=4 258 B7R0.13 CCC(C)(N)C(=O)O 30150 [1,1,0,0,0,0|0,0,0]=2 259 B7R0.13 CCC(F)(F)C(=O)O 15470 [1,1,0,0,0,0|1,0,0]=3 260 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [1,1,0,0,0,0|0,0,0]=2 261 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [1,1,0,0,0,0|0,0,0]=2 262 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [1,1,0,0,0,0|0,0,0]=2 263 B7R0.13 C[C@@](N)(CS)C(=O)O 28165 [1,1,0,0,0,0|1,0,0]=3 264 B7R0.13 C[C@](N)(CO)C(=O)O 25597 [1,1,0,0,0,0|1,0,0]=3 265 B7R0.15 CC[C@H](CO)C(=O)O 14232 [1,1,0,0,0,0|1,0,0]=3 266 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 30136 [0,1,0,0,0,1|0,0,0]=2 267 B9R0.23 CC[C@@H](O)[C@@H](N)CC(=O)O 24539 [0,1,0,0,0,1|1,0,0]=3 268 B9R0.23 CC[C@@H](O)[C@H](N)CC(=O)O 24537 [0,1,0,0,0,1|1,0,0]=3 269 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,1,0,0,0,1|0,0,0]=2 270 B9R0.23 CC[C@H](O)[C@@H](N)CC(=O)O 24538 [0,1,0,0,0,1|1,0,0]=3 271 B9R0.23 CC[C@H](O)[C@H](N)CC(=O)O 24536 [0,1,0,0,0,1|1,0,0]=3 272 B9R0.23 COC(=O)C(N)CC(=O)O 25026 [0,1,0,0,0,1|1,0,1]=4 273 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 13176 [0,1,0,0,0,1|1,0,1]=4 274 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [0,1,0,0,0,1|0,0,0]=2 275 B9R0.23 COC(=O)[C@H](N)CC(=O)O 25017 [0,1,0,0,0,1|1,0,1]=4 276 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [0,1,0,0,0,1|0,0,0]=2 277 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 13169 [0,1,0,0,0,1|1,0,1]=4 278 B9R0.42 CNC(=O)C[C@H](N)C(=O)O 13168 [0,1,0,0,0,1|1,0,1]=4 279 B9R0.42 COC(=O)C[C@H](N)C(=O)O 14916 [0,1,0,0,0,1|1,0,1]=4 280 B9R0.57 CC(C)(C)CC(N)C(=O)O 30143 [0,1,0,0,0,1|0,0,0]=2 281 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 30263 [0,1,0,0,0,1|0,0,0]=2 282 B9R0.6 CCCC(N)C(O)C(=O)O 9691 [0,2,0,0,0,0|2,0,0]=4 283 B9R0.6 CCC[C@H](N)[C@H](O)C(=O)O 24508 [0,2,0,0,0,0|2,0,0]=4 284 B9R0.6 CCOC(=O)C(=O)C(C)C 18179 [0,2,0,0,0,0|1,0,1]=4 285 B9R0.6 CCOC(=O)C(Br)C(C)Br 12650 [0,2,0,0,0,0|2,0,0]=4 286 B9R0.6 CCOC(=O)[C@@H](N)C(C)C 14928 [0,2,0,0,0,0|0,0,0]=2 287 B9R0.6 CCOC(=O)[C@H](O)C(C)C 15559 [0,2,0,0,0,0|1,0,0]=3 288 B9R0.25 COC(=O)[C@@H](N)C(C)(C)C 11076 [0,2,0,0,0,0|0,0,0]=2 289 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC 10894 [0,2,0,0,0,0|0,0,0]=2 290 B9R0.27 COC(=O)C(Br)C(Br)CBr 13761 [0,2,0,0,0,0|2,0,0]=4 291 B9R0.54 CC(C)C(C(=O)O)C(=O)O 12588 [0,2,0,0,0,0|1,0,0]=3 292 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|0,0,0]=2 293 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,0]=3 294 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|2,0,0]=4 295 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,0]=3 297 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,0]=3 298 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 299 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|1,0,0]=3 300 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|1,0,0]=3 301 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|1,0,0]=3 302 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 303 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|1,0,0]=3 304 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 305 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|1,0,0]=3 307 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|0,0,0]=2 308 B7R1.4 CC1CCNC1=O 18075 [1,0,0,1,0,0|2,0,0]=4 309 B7R1.4 NC1CCOC1=O 6982 [1,0,0,1,0,0|0,0,0]=2 310 B7R1.4 NC1CCSC1=O 26584 [1,0,0,1,0,0|0,1,0]=3 311 B7R1.4 NN1CCCC1=O 26204 [1,0,0,1,0,0|2,0,0]=4 312 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [1,0,0,1,0,0|1,0,1]=4 313 B7R1.4 N[C@@H]1CCNC1=O 24096 [1,0,0,1,0,0|1,0,0]=3 314 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,0,0,1,0,0|0,0,0]=2 315 B7R1.4 N[C@@H]1CONC1=O 5763 [1,0,0,1,0,0|2,0,0]=4 316 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [1,0,0,1,0,0|1,0,1]=4 317 B7R1.4 N[C@H]1CCOC1=O 13830 [1,0,0,1,0,0|0,0,0]=2 318 B7R1.4 O=C1NCC[C@@H]1O 26213 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.4 O=C1OCCC1Br 10714 [1,0,0,1,0,0|1,0,0]=3 320 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [1,0,0,1,0,0|2,0,0]=4 321 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|1,0,0]=3 322 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,1,0,0|0,0,0]=2 323 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,1,0,0|0,0,0]=2 324 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,1,0,0|1,0,0]=3 325 B7R1.18 O=C(O)C1CNC1 10160 [1,0,0,1,0,0|2,0,0]=4 326 B7R1.18 O=C(O)C1CNC1 30447 [1,0,0,1,0,0|2,0,0]=4 327 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,1,0,0|0,0,0]=2 328 B7R1.19 CC1(C(=O)O)CC1 16037 [1,0,0,1,0,0|1,0,0]=3 329 B7R1.19 NC1(C(=O)O)CC1 11063 [1,0,0,1,0,0|0,0,0]=2 330 B7R1.19 NC1(C(=O)O)CC1 13872 [1,0,0,1,0,0|0,0,0]=2 331 B7R1.19 NC1(C(=O)O)CC1 13873 [1,0,0,1,0,0|0,0,0]=2 332 B7R1.19 O=C(O)C1(O)CC1 12465 [1,0,0,1,0,0|1,0,0]=3 333 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,0,0,1,0,1|1,0,0]=3 334 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,0,0,1,0,1|1,0,0]=3 335 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 18730 [0,0,0,1,0,1|2,0,0]=4 336 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 18731 [0,0,0,1,0,1|2,0,0]=4 337 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 18392 [0,0,0,1,0,1|1,0,0]=3 338 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 21927 [0,0,0,1,0,1|1,0,0]=3 339 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 10982 [0,0,0,1,0,1|1,0,0]=3 340 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 26320 [0,0,0,1,0,1|1,0,0]=3 341 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 18395 [0,0,0,1,0,1|1,0,0]=3 342 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 12571 [0,0,0,1,0,1|1,0,0]=3 343 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 26283 [0,0,0,1,0,1|1,0,0]=3 344 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 12607 [0,0,0,1,0,1|1,0,0]=3 345 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 19691 [0,0,0,1,0,1|1,0,0]=3 346 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 8292 [0,0,0,1,0,1|1,0,0]=3 347 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 13973 [0,0,0,1,0,1|1,0,0]=3 348 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 9966 [0,0,0,1,0,1|1,0,0]=3 349 B9R1.35 O=C1CN[C@H](C(=O)O)C1 14289 [0,0,0,1,0,1|1,0,1]=4 350 B9R1.38 CC1(C)OC(=O)NC1=O 8629 [0,0,0,1,0,1|1,0,1]=4 351 B9R1.112 N[C@@H](CC1CC1)C(=O)O 17439 [0,0,0,1,0,1|0,0,0]=2 352 B9R1.112 N[C@H](CC1CC1)C(=O)O 29893 [0,0,0,1,0,1|0,0,0]=2 353 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O 23256 [0,1,0,1,0,0|2,0,0]=4 354 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 19520 [0,1,0,1,0,0|2,0,0]=4 355 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 23258 [0,1,0,1,0,0|2,0,0]=4 356 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 23259 [0,1,0,1,0,0|2,0,0]=4 357 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 27193 [0,1,0,1,0,0|2,0,0]=4 358 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 23257 [0,1,0,1,0,0|2,0,0]=4 359 B9R1.101 COC(=O)C(N)C1CC1 14421 [0,1,0,1,0,0|0,0,0]=2 360 B9R1.138 CC1(C)COC(=O)C1=O 36010 [0,1,0,1,0,0|1,0,1]=4 361 B9R1.138 CC1(C)COC(=O)[C@@H]1O 35059 [0,1,0,1,0,0|1,0,0]=3 362 B9R1.138 CC1(C)COC(=O)[C@H]1O 15870 [0,1,0,1,0,0|1,0,0]=3 363 B7R0.6 CC(=O)CCC(=O)O 11206 [1,0,0,0,0,1|1,0,1]=4 364 B7R0.6 CC(=O)NCC(=O)O 8849 [1,0,0,0,0,1|1,0,1]=4 365 B7R0.6 CC(C)CCB(O)O 29488 [1,0,0,0,0,1|1,0,1]=4 366 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,0,0,0,0,1|1,0,0]=3 367 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [1,0,0,0,0,1|1,0,1]=4 368 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,0,0,0,0,1|1,0,0]=3 369 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [0,0,0,0,0,2|0,0,0]=2 370 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [0,0,0,0,0,2|0,0,0]=2 371 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,0,0,0,0,2|0,0,0]=2 372 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,0,0,0,0,2|0,0,0]=2