0 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.2 CC(C)C[C@H](C)N 90224 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.2 C[C@H](N)CN(C)C C78207 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.2 C[C@H](N)CN(C)C C78491 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.1 C#CC[C@H](C)N AT12968 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 C=C(C)CCC D91296 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.1 C=CCC(=C)C T72918 [1,0,0,0,0,0|1,0,2]=4 9 B5R0.1 C=CC[C@H](C)N AT12969 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.1 CC#CC(C)=O AC8567 [1,0,0,0,0,0|1,0,2]=4 11 B5R0.1 CC(=O)CCBr D82681 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.1 CC(C)CNN AR2531 [1,0,0,0,0,0|2,0,0]=3 13 B5R0.1 CC(C)\C=N\O D77551 [1,0,0,0,0,0|1,0,1]=3 14 B5R0.1 CCC[C@H](C)N N10856 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CCC[C@H](C)N N15476 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 CN(C)CCBr F20843 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 CNCC(C)=O 72642 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.1 CONC(C)=O AT24901 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.1 CONC(C)C AT24926 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.1 CONC(N)=O AT24902 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 CSC[C@H](C)N AT10784 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.1 C[C@H](N)CC#N N14213 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 C[C@H](N)CCO 83613 [1,0,0,0,0,0|1,0,1]=3 24 B5R0.1 C[C@H](N)CCO 83649 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.1 C[C@H](O)CCN D77181 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.1 C[C@H](O)CCN D77194 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 C[C@H](O)CNN W10671 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 C[C@H](O)CON AT14481 [1,0,0,0,0,0|3,0,0]=4 29 B5R0.1 C[S@](=O)CCN AT24516 [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 C[S@](=O)CCN AT24517 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.1 C[S@](=O)CCO E72546 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 C\C=C/C(C)C T72834 [1,0,0,0,0,0|1,0,1]=3 33 B5R0.1 N#CCC(=O)Cl 79959 [1,0,0,0,0,0|2,0,1]=4 34 B5R0.1 N=C(N)CCO AT21673 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 NCCC(=O)O T70551 [1,0,0,0,0,0|1,0,0]=2 36 B5R0.1 NCCC(N)=O AC6190 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.1 NCC[N+](=O)[O-] AT10581 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.1 NCC[P@H](=O)O S12399 [1,0,0,0,0,0|2,0,0]=3 39 B5R0.1 [2H]C(=O)OCC D98566 [1,0,0,0,0,0|2,0,0]=3 40 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,1,0,0,0,0|1,0,2]=4 42 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,1,0,0,0,0|2,0,0]=3 43 B7R0.2 CC(C)CC(=O)CN F50535 [0,1,0,0,0,0|1,0,0]=2 44 B7R0.2 CC(C)C[C@H](N)C#N AC6684 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.2 CC(C)C[C@H](N)C#N AC7744 [0,1,0,0,0,0|2,0,1]=4 46 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,1,0,0,0,0|0,0,2]=3 47 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [0,1,0,0,0,0|2,0,1]=4 48 B7R0.2 CN[C@@H](C)CC(F)F AT22542 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.2 COC(=O)CN(C)C F21349 [0,1,0,0,0,0|1,0,0]=2 50 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,1,0,0,0,0|1,0,0]=2 51 B7R0.2 C[C@@H](CN)CN(C)C F12739 [0,1,0,0,0,0|3,0,0]=4 52 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,1,0,0,0,0|1,0,0]=2 53 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,1,0,0,0,0|2,0,1]=4 54 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,1,0,0,0,0|1,0,0]=2 55 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,1,0,0,0,0|1,0,0]=2 56 B7R0.2 [2H]OC(=O)CN([2H])[2H] D99713 [0,1,0,0,0,0|3,0,0]=4 57 B7R0.9 C=C(Br)C[Si](C)(C)C T71355 [0,1,0,0,0,0|2,1,0]=4 58 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,1,0,0,0,0|2,0,0]=3 59 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,1,0,0,0,0|1,0,0]=2 60 B7R0.9 CC(C)NS(N)(=O)=O AT20303 [0,1,0,0,0,0|2,0,1]=4 61 B7R0.9 C[C@H](N)CS(C)(=O)=O AT10786 [0,1,0,0,0,0|2,0,1]=4 62 B7R0.9 C[N+](C)(C)CC(=O)Cl S12388 [0,1,0,0,0,0|2,0,0]=3 63 B7R0.9 NC(=O)CC(F)(F)F C15826 [0,1,0,0,0,0|3,0,0]=4 64 B7R0.9 NS(=O)(=O)CC(=O)O AT20621 [0,1,0,0,0,0|3,0,0]=4 65 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.9 [2H]C([2H])(O)CC(C)C D99501 [0,1,0,0,0,0|1,0,1]=3 67 B7R0.9 [2H]C([2H])([2H])CC(=O)O D98684 [0,1,0,0,0,0|2,0,0]=3 68 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,1,0,0,0,0|0,0,2]=3 69 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,1,0,0,0,0|2,0,1]=4 70 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,0,0|0,0,2]=3 71 B7R0.16 CC(C)C(C)C(C)C T72628 [0,1,0,0,0,0|2,0,1]=4 72 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,1,0,0,0,0|0,0,0]=1 73 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,0,0,1,0,0|2,1,0]=4 74 B7R1.2 CC1CC(O)CN1 AT24888 [0,0,0,1,0,0|2,0,1]=4 75 B7R1.2 CC1CNC(C)C1 83923 [0,0,0,1,0,0|2,0,1]=4 76 B7R1.2 CN1CCC(=O)C1 64219 [0,0,0,1,0,0|2,0,0]=3 77 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,0,0,1,0,0|1,0,0]=2 78 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,0,0,1,0,0|0,0,0]=1 79 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,0,0,1,0,0|2,0,1]=4 80 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,0,0,1,0,0|3,0,0]=4 81 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,0,0,1,0,0|2,0,0]=3 82 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,0,0,1,0,0|1,0,0]=2 83 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,1,0,0|3,0,0]=4 84 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,1,0,0|3,0,0]=4 85 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,0,0,1,0,0|2,0,0]=3 86 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,0,0,1,0,0|2,0,1]=4 87 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,0,0,1,0,0|2,0,0]=3 88 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,0,0,1,0,0|2,0,0]=3 89 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [0,0,0,1,0,0|2,0,0]=3 90 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [0,0,0,1,0,0|2,0,0]=3 91 B7R1.16 O=S1(=O)CC(Cl)C1 20267 [0,0,0,1,0,0|2,0,1]=4 92 B7R1.20 CC(=O)CC1CC1 N12620 [0,0,0,1,0,0|1,0,0]=2 93 B7R1.20 N=C(N)NC1CC1 W18732 [0,0,0,1,0,0|3,0,0]=4 94 B7R1.20 NC(N)=NC1CC1 D86252 [0,0,0,1,0,0|3,0,0]=4 95 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,0,0,0,1,0|0,0,3]=4 96 B5R0.5 CC(=O)[C@H](C)N 91522 [0,0,0,0,1,0|2,0,0]=3 97 B5R0.5 CC(C)C(=O)O A11457 [0,0,0,0,1,0|0,0,0]=1 98 B5R0.5 CC(C)C(I)I AC2721 [0,0,0,0,1,0|2,0,1]=4 99 B5R0.5 CC(C)S(=O)[O-] AT25017 [0,0,0,0,1,0|1,0,1]=3 100 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,0,0,0,1,0|0,0,1]=2 101 B5R0.5 CC(C)[C@H](C)Br AT23713 [0,0,0,0,1,0|2,0,1]=4 102 B5R0.5 CC(C)[C@H](C)N A12293 [0,0,0,0,1,0|2,0,1]=4 103 B5R0.5 CC(C)[S@](=O)[O-] C11403 [0,0,0,0,1,0|1,0,1]=3 104 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,0,0,0,1,0|2,0,0]=3 105 B5R0.5 C[C@H](F)C(=O)O 36890 [0,0,0,0,1,0|1,0,0]=2 106 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,0,0,0,1,0|2,0,0]=3 107 B5R0.5 C[C@H](O)C(=N)N F21307 [0,0,0,0,1,0|3,0,0]=4 108 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [0,0,0,0,1,0|2,0,1]=4 109 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,0,0,0,1,0|1,0,0]=2 110 B5R0.5 [2H]C(=O)N(C)C D99052 [0,0,0,0,1,0|2,0,0]=3 111 B5R0.5 [2H]N(C)C(C)=O D99692 [0,0,0,0,1,0|3,0,0]=4 112 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,0,0,0,0,1|1,0,2]=4 113 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,0,1|2,0,1]=4 114 B7R0.6 CC(=S)NCC(=O)O D92690 [0,0,0,0,0,1|1,0,1]=3 115 B7R0.6 CC(C)CC[C@H](C)N C11213 [0,0,0,0,0,1|2,0,1]=4 116 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,0,0,0,0,1|1,0,1]=3 117 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,0,0,0,0,1|1,0,2]=4 118 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,0,0,0,0,1|1,0,1]=3 119 B4R0.1 C=C=C(C)C T72680 [2,0,0,0,0,0|0,0,2]=4 120 B4R0.1 CC(=O)CN D87844 [2,0,0,0,0,0|2,0,0]=4 121 B4R0.1 CC(C)CN T72053 [2,0,0,0,0,0|1,0,0]=3 122 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|0,0,0]=2 123 B4R0.1 CC[C@H](C)N 90231 [2,0,0,0,0,0|1,0,1]=4 124 B4R0.1 CC[C@H](C)N N12286 [2,0,0,0,0,0|1,0,1]=4 125 B4R0.1 CC[C@H](C)N N12342 [2,0,0,0,0,0|1,0,1]=4 126 B4R0.1 C[C@H](S)CO AC8877 [2,0,0,0,0,0|1,0,0]=3 127 B4R0.1 C[C@H](S)CS T72965 [2,0,0,0,0,0|1,1,0]=4 128 B4R0.1 NCC(N)=O FD21645 [2,0,0,0,0,0|2,0,0]=4 129 B4R0.1 [15NH2]CC(=O)O 41444 [2,0,0,0,0,0|1,0,0]=3 130 B4R0.1 [2H]C(=O)NC D99232 [2,0,0,0,0,0|2,0,0]=4 131 B4R0.1 [2H]C(=O)OC D99666 [2,0,0,0,0,0|2,0,0]=4 132 B4R0.1 [2H]OC(C)C D98571 [2,0,0,0,0,0|2,0,0]=4 133 B4R0.2 C=CCCI C77576 [2,0,0,0,0,0|2,0,0]=4 134 B4R0.2 C=CCCN AT25938 [2,0,0,0,0,0|2,0,0]=4 135 B4R0.2 CC\C=C\Br F11593 [2,0,0,0,0,0|1,0,1]=4 136 B4R0.2 NCCNO AT14839 [2,0,0,0,0,0|2,0,0]=4 137 B4R0.2 [2H]OCCC D99167 [2,0,0,0,0,0|2,0,0]=4 138 B6R0.1 C=CCC(=O)NO C91025 [1,1,0,0,0,0|0,0,2]=4 139 B6R0.1 C=CC[C@H](N)CO N11070 [1,1,0,0,0,0|2,0,0]=4 140 B6R0.1 C=CC[C@H](N)CO N11385 [1,1,0,0,0,0|2,0,0]=4 141 B6R0.1 C=CC[C@H](N)CO N15485 [1,1,0,0,0,0|2,0,0]=4 142 B6R0.1 C=CC[C@H](O)CN AT10905 [1,1,0,0,0,0|2,0,0]=4 143 B6R0.1 CCC[C@H](C)CBr S11885 [1,1,0,0,0,0|1,0,1]=4 144 B6R0.1 CCNC(=O)OC C16084 [1,1,0,0,0,0|1,0,0]=3 145 B6R0.1 CC[C@H](N)CCO AT22371 [1,1,0,0,0,0|1,0,1]=4 146 B6R0.1 CNC[C@@H](C)CN T70175 [1,1,0,0,0,0|2,0,0]=4 147 B6R0.1 COCC(=O)CCl D85993 [1,1,0,0,0,0|2,0,0]=4 148 B6R0.1 COCC(=O)OC F53343 [1,1,0,0,0,0|1,0,0]=3 149 B6R0.1 COC[C@@H](C)CO O10176 [1,1,0,0,0,0|2,0,0]=4 150 B6R0.1 C[C@H](CN)CCO AT20757 [1,1,0,0,0,0|0,0,1]=3 151 B6R0.1 C[C@H](CO)CCO 96740 [1,1,0,0,0,0|0,0,1]=3 152 B6R0.1 NC[C@@H](N)CCO AT20759 [1,1,0,0,0,0|1,0,1]=4 153 B6R0.1 N[C@H](CO)CCO AB10001 [1,1,0,0,0,0|1,0,1]=4 154 B6R0.1 O=C(CCCl)NO AC8818 [1,1,0,0,0,0|1,0,0]=3 155 B6R0.3 C=C(CC)C(=O)O 81925 [1,1,0,0,0,0|0,0,1]=3 156 B6R0.3 C=CC(=O)C(C)C C77506 [1,1,0,0,0,0|1,0,1]=4 157 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [1,1,0,0,0,0|2,0,0]=4 158 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [1,1,0,0,0,0|2,0,0]=4 159 B6R0.3 C=C[C@H](N)C(=O)O 33549 [1,1,0,0,0,0|0,0,2]=4 160 B6R0.3 C=C[C@H](N)C(=O)O 33604 [1,1,0,0,0,0|0,0,2]=4 161 B6R0.3 C=C[C@H](N)C(=O)O F31266 [1,1,0,0,0,0|0,0,2]=4 162 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [1,1,0,0,0,0|1,0,1]=4 163 B6R0.3 CC(C)[C@@H](O)CN V10285 [1,1,0,0,0,0|1,0,1]=4 164 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [1,1,0,0,0,0|0,0,0]=2 165 B6R0.3 CC(C)\C(Cl)=N\O D77552 [1,1,0,0,0,0|1,0,1]=4 166 B6R0.3 CC(O)C(N)CO D75101 [1,1,0,0,0,0|1,0,1]=4 167 B6R0.3 CCC(N)C(C)O N14662 [1,1,0,0,0,0|1,0,1]=4 168 B6R0.3 CC[C@H](N)C(C)C 74049 [1,1,0,0,0,0|1,0,1]=4 169 B6R0.3 CC[C@H](S)C(=O)O F11548 [1,1,0,0,0,0|0,0,0]=2 170 B6R0.3 C[C@@H](CN)C(=O)O 32005 [1,1,0,0,0,0|1,0,0]=3 171 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [1,1,0,0,0,0|1,0,1]=4 172 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [1,1,0,0,0,0|1,0,1]=4 173 B6R0.3 C[C@H](C#N)C(=O)O C77562 [1,1,0,0,0,0|1,0,1]=4 174 B6R0.3 C[C@H](ON)C(=O)O AT14508 [1,1,0,0,0,0|2,0,0]=4 175 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [1,1,0,0,0,0|0,0,2]=4 176 B6R0.3 NC(=O)[C@@H](N)CO D75097 [1,1,0,0,0,0|2,0,0]=4 177 B6R0.3 NC(=O)[C@@H](N)CO D75099 [1,1,0,0,0,0|2,0,0]=4 178 B6R0.3 NC[C@H](F)C(=O)O 94840 [1,1,0,0,0,0|1,0,0]=3 179 B6R0.3 NC[C@H](F)C(=O)O 94844 [1,1,0,0,0,0|1,0,0]=3 180 B6R0.3 NC[C@H](F)C(=O)O 94847 [1,1,0,0,0,0|1,0,0]=3 181 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [1,1,0,0,0,0|1,0,0]=3 182 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [1,1,0,0,0,0|1,0,0]=3 183 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [1,1,0,0,0,0|1,0,0]=3 184 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [1,1,0,0,0,0|1,0,0]=3 185 B6R0.4 C=C(C)CCCO 71061 [1,1,0,0,0,0|2,0,0]=4 186 B6R0.4 CC#CCC(=O)O AT21835 [1,1,0,0,0,0|0,0,1]=3 187 B6R0.4 CC(C)CCNN AC3937 [1,1,0,0,0,0|1,0,1]=4 188 B6R0.4 CC(C)OCCS AT13760 [1,1,0,0,0,0|0,1,1]=4 189 B6R0.4 CCCNC(=S)[S-] I11294 [1,1,0,0,0,0|0,2,0]=4 190 B6R0.4 CCNCC(=O)O T72729 [1,1,0,0,0,0|0,0,0]=2 191 B6R0.4 CCNC[C@H](C)O 91070 [1,1,0,0,0,0|1,0,1]=4 192 B6R0.4 CCONC(C)=O AT24904 [1,1,0,0,0,0|2,0,0]=4 193 B6R0.4 CNCCC(N)=O C78256 [1,1,0,0,0,0|1,0,0]=3 194 B6R0.4 COCOC(C)=O D72003 [1,1,0,0,0,0|2,0,0]=4 195 B6R0.4 C[C@H](N)CCCO AT20758 [1,1,0,0,0,0|1,0,1]=4 196 B6R0.4 C[C@H](O)CCCBr A11305 [1,1,0,0,0,0|1,0,1]=4 197 B6R0.4 C[C@H](O)CCCN AT20756 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.4 NC(=O)CCCO AT20755 [1,1,0,0,0,0|1,0,0]=3 199 B6R0.4 NCCCC(=O)O T70552 [1,1,0,0,0,0|0,0,0]=2 200 B6R0.4 NCCCC(N)=O AC5898 [1,1,0,0,0,0|1,0,0]=3 201 B6R0.4 NOCCC(=O)O AT14539 [1,1,0,0,0,0|1,0,0]=3 202 B6R0.4 O=C(Cl)OCCF AT25498 [1,1,0,0,0,0|2,0,0]=4 203 B6R0.4 O=[N+]([O-])CCCO A12344 [1,1,0,0,0,0|1,0,1]=4 204 B6R0.5 C=CCC(C)(C)N 68260 [1,1,0,0,0,0|1,0,0]=3 205 B6R0.5 CC(C)(C)CON AT14507 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.5 CC(C)(I)CCO AC4846 [1,1,0,0,0,0|0,0,1]=3 207 B6R0.5 CC(F)(F)CCO AT12474 [1,1,0,0,0,0|1,0,1]=4 208 B6R0.5 CCCC(C)(C)C D87693 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.5 CCCP(=O)(Cl)Cl F17192 [1,1,0,0,0,0|2,0,0]=4 210 B6R0.5 CCOS(=O)(=O)O 44479 [1,1,0,0,0,0|2,0,0]=4 211 B6R0.5 CCO[P@@](C)(=O)O 88048 [1,1,0,0,0,0|2,0,0]=4 212 B6R0.5 CNCC(C)(C)F F53133 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.5 C[N+](C)(C)CCO AC6994 [1,1,0,0,0,0|1,0,1]=4 214 B6R0.7 CC(=O)C(C)(F)F AT12473 [0,1,0,0,1,0|2,0,0]=4 215 B6R0.7 C[C@@H](N)P(=O)(O)O T71158 [0,1,0,0,1,0|2,0,0]=4 216 B6R0.7 C[C@H](O)C(C)(C)N AC8763 [0,1,0,0,1,0|1,0,1]=4 217 B6R0.7 O=C(O)C(F)(F)F C93529 [0,1,0,0,1,0|2,0,0]=4 218 B6R0.7 [2H]C(C)(C)C(=O)O D98193 [0,1,0,0,1,0|0,0,0]=2 219 B6R0.7 [2H]C([2H])(C)C(=O)O D99197 [0,1,0,0,1,0|1,0,0]=3 220 B6R0.7 [2H]C([2H])(N)C(=O)O D98796 [0,1,0,0,1,0|2,0,0]=4 221 B6R0.7 [2H]C([2H])(O)C(=O)O D98859 [0,1,0,0,1,0|2,0,0]=4 222 B6R0.7 [2H]C([2H])([2H])C(=O)O D99177 [0,1,0,0,1,0|2,0,0]=4 223 B6R0.7 [2H][C@@](C)(N)C(=O)O D98250 [0,1,0,0,1,0|1,0,0]=3 224 B8R0.9 C=CC(=O)NC[C@H](C)O AC9846 [0,1,0,0,0,1|2,0,0]=4 225 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [0,1,0,0,0,1|2,0,0]=4 226 B8R0.9 CC(C)CC[C@H](N)CO AT16865 [0,1,0,0,0,1|1,0,1]=4 227 B8R0.9 CC(C)CNC(=O)CN F21149 [0,1,0,0,0,1|1,0,0]=3 228 B8R0.9 CNC(=O)NCC(=O)O AT23077 [0,1,0,0,0,1|1,0,1]=4 229 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [0,1,0,0,0,1|0,0,1]=3 230 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,1,0,0,0,1|1,0,1]=4 231 B8R0.23 CC(C)O[C@@H](C)C(=O)O AT22894 [0,1,0,0,0,1|0,0,0]=2 232 B8R0.23 CC(C)[C@@H](O)C[N+](=O)[O-] V10283 [0,1,0,0,0,1|1,0,1]=4 233 B8R0.23 CN(C)C[C@H](N)C(=O)O 51291 [0,1,0,0,0,1|1,0,0]=3 234 B8R0.23 CN(C)C[C@H](N)C(=O)O D75181 [0,1,0,0,0,1|1,0,0]=3 235 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [0,1,0,0,0,1|1,0,0]=3 236 B8R0.23 N[C@@H](CC(F)F)C(=O)O F53560 [0,1,0,0,0,1|2,0,0]=4 237 B8R0.29 CC(=O)CSC(C)(C)C F17486 [0,1,0,0,0,1|1,0,0]=3 238 B8R0.29 CC(C)(C)SCC(=O)O AT13960 [0,1,0,0,0,1|0,0,0]=2 239 B8R0.29 CP(C)(=O)CCC(=O)O AT13420 [0,1,0,0,0,1|1,0,0]=3 240 B8R0.29 O=C(O)COC(F)(F)F AC1471 [0,1,0,0,0,1|2,0,0]=4 241 B8R0.29 [2H]C([2H])([2H])NCC(=O)O D98834 [0,1,0,0,0,1|2,0,0]=4 242 B8R0.29 [2H]C([2H])([2H])OCC(=O)O D99081 [0,1,0,0,0,1|2,0,0]=4 243 B8R0.2 C=C[C@@H](C)[C@H](N)C(=O)O C90327 [0,2,0,0,0,0|0,0,1]=3 244 B8R0.2 CC[C@@H](C)[C@H](Br)C(=O)O 60005 [0,2,0,0,0,0|0,0,0]=2 245 B8R0.2 CC[C@H](C)[C@H](Cl)C(=O)O T70778 [0,2,0,0,0,0|0,0,0]=2 246 B8R0.5 C=CC[C@H](N)CC(=O)O 77811 [0,2,0,0,0,0|1,0,0]=3 247 B8R0.5 CC(C)OC(=O)CCS FD10479 [0,2,0,0,0,0|1,1,0]=4 248 B8R0.5 CC(C)OC(=O)OCI D73860 [0,2,0,0,0,0|1,0,0]=3 249 B8R0.5 CCCC(=O)CC(C)C T72726 [0,2,0,0,0,0|1,0,0]=3 250 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [0,2,0,0,0,0|2,0,0]=4 251 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [0,2,0,0,0,0|1,0,0]=3 252 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [0,2,0,0,0,0|1,0,0]=3 253 B8R0.5 CCOC(=O)C[C@H](C)N H11544 [0,2,0,0,0,0|1,0,0]=3 254 B8R0.5 CCOC(=O)C[S+](C)C AT26589 [0,2,0,0,0,0|1,0,0]=3 255 B8R0.19 CCC(C)CC(N)CO AT16871 [0,2,0,0,0,0|1,0,1]=4 256 B8R0.19 CC[C@H](N)CC(=O)OC F16995 [0,2,0,0,0,0|1,0,0]=3 257 B8R0.19 CC[C@H](O)CC(=O)OC C15994 [0,2,0,0,0,0|1,0,0]=3 258 B8R0.19 COC(=O)CC(=O)CBr S11869 [0,2,0,0,0,0|1,0,1]=4 259 B8R0.24 COC(=O)CC(C)(C)N C77552 [0,2,0,0,0,0|0,0,0]=2 260 B8R0.34 CC(C)C[C@](C)(N)CO AT19787 [0,2,0,0,0,0|1,0,1]=4 261 B8R0.34 CC(C)C[C@](C)(N)CO C90641 [0,2,0,0,0,0|1,0,1]=4 262 B8R0.34 CNS(=O)(=O)CC(=O)O AT20624 [0,2,0,0,0,0|2,0,0]=4 263 B8R0.34 [2H]C([2H])(CC)CC(=O)O D98646 [0,2,0,0,0,0|1,0,0]=3 264 B8R0.27 N[C@H](C(=O)O)C(F)(F)F W17058 [0,2,0,0,0,0|2,0,0]=4 265 B8R0.27 O=C(O)[C@@H](O)C(F)(F)F D86392 [0,2,0,0,0,0|2,0,0]=4 266 B8R0.27 O=C(O)[C@@H](O)C(F)(F)F D86393 [0,2,0,0,0,0|2,0,0]=4 267 B8R0.27 [2H]C(C)(C)[C@H](N)C(=O)O D99334 [0,2,0,0,0,0|0,0,0]=2 268 B8R0.27 [2H]C([2H])([2H])[C@H](Br)C(=O)O D98790 [0,2,0,0,0,0|2,0,0]=4 269 B8R0.27 [2H]C([2H])([2H])[C@H](C)C(=O)O D98061 [0,2,0,0,0,0|2,0,0]=4 270 B8R0.27 [2H]C([2H])([2H])[C@H](N)C(=O)O AT11444 [0,2,0,0,0,0|2,0,0]=4 271 B8R0.27 [2H]C([2H])([2H])[C@H](N)C(=O)O D98032 [0,2,0,0,0,0|2,0,0]=4 272 B8R0.27 [2H]C([2H])([2H])[C@H](N)C(=O)O D98816 [0,2,0,0,0,0|2,0,0]=4 273 B8R0.33 CC(C)(C)CC(C)(C)O T72831 [0,2,0,0,0,0|1,0,1]=4 274 B8R0.33 CC(C)(N)CS(C)(=O)=O AT10827 [0,2,0,0,0,0|1,0,1]=4 275 B8R0.18 CO[C@H](C(=O)O)C(C)C 96143 [0,2,0,0,0,0|0,0,0]=2 276 B8R0.18 CO[C@H](C(=O)O)C(C)C AC6556 [0,2,0,0,0,0|0,0,0]=2 277 B8R0.37 CC(C)[C@](C)(N)C(=O)O F12276 [0,2,0,0,0,0|0,0,0]=2 278 B8R0.37 CC(C)[C@](C)(N)C(N)=O C16660 [0,2,0,0,0,0|1,0,0]=3 279 B8R0.37 CN(C)C(C)(C)C(=O)O D75124 [0,2,0,0,0,0|1,0,0]=3 280 B8R0.37 O=C(O)C(F)(F)C(F)F AC9459 [0,2,0,0,0,0|2,0,0]=4 281 B8R0.37 [2H]C([2H])(C(=O)O)C(C)C D98760 [0,2,0,0,0,0|0,0,0]=2 282 B8R0.37 [2H][C@@](N)(C(=O)O)C(C)C D97892 [0,2,0,0,0,0|0,0,0]=2 283 B6R1.2 C[C@H]1CCNC1 71655 [1,0,0,1,0,0|1,0,1]=4 284 B6R1.2 O=C1CCON1 A11072 [1,0,0,1,0,0|2,0,0]=4 285 B6R1.2 O=C1CNCN1 C15062 [1,0,0,1,0,0|2,0,0]=4 286 B6R1.2 O[C@H]1CNOC1 AT14847 [1,0,0,1,0,0|2,0,0]=4 287 B6R1.3 O=C=NC1CC1 AC8066 [1,0,0,1,0,0|1,0,1]=4 288 B6R1.5 C[C@H]1CC(=O)N1 D72859 [1,0,0,1,0,0|1,0,0]=3 289 B6R1.5 NC1CC(=O)C1 D78737 [1,0,0,1,0,0|1,0,0]=3 290 B6R1.5 N[C@H]1C[C@@H](O)C1 29968 [1,0,0,1,0,0|1,0,1]=4 291 B6R1.5 O[C@H]1C[C@H](Br)C1 AT12400 [1,0,0,1,0,0|1,0,1]=4 292 B6R1.8 CC1CC1C#N C77546 [1,0,0,1,0,0|1,0,1]=4 293 B6R1.8 CC1CC1CBr P20770 [1,0,0,1,0,0|1,0,1]=4 294 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [1,0,0,1,0,0|1,0,1]=4 295 B6R1.9 CC1(C)C[C@@H]1N AT11452 [1,0,0,1,0,0|1,0,1]=4 296 B6R1.10 O=S1(=O)CCC1 A12652 [1,0,0,1,0,0|1,0,1]=4 297 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [1,0,0,1,0,0|1,0,0]=3 298 B8R1.3 CC1COC(C)CN1 F12415 [0,0,0,1,0,1|1,0,1]=4 299 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,0,0,1,0,1|1,0,0]=3 300 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,0,0,1,0,1|1,0,0]=3 301 B8R1.3 C[C@H]1CN[C@H](C)CO1 S11084 [0,0,0,1,0,1|1,0,1]=4 302 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [0,0,0,1,0,1|2,0,0]=4 303 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,0,0,1,0,1|2,0,0]=4 304 B8R1.3 O=C1COC(=O)CN1 P10244 [0,0,0,1,0,1|1,0,1]=4 305 B8R1.23 CC(C)N1CC(O)C1 P11847 [0,0,0,1,0,1|1,0,1]=4 306 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [0,0,0,1,0,1|0,0,0]=2 307 B8R1.23 NC1CC(C(=O)O)C1 87717 [0,0,0,1,0,1|1,0,0]=3 308 B8R1.35 NC(=S)NCC1CC1 AT24985 [0,0,0,1,0,1|1,1,0]=4 309 B8R1.35 O=C(Cl)OCC1CC1 C77515 [0,0,0,1,0,1|1,0,0]=3 310 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,0,0,1,0,1|1,0,0]=3 311 B8R1.51 CC1(C)CC(=O)CS1 31047 [0,0,0,1,0,1|1,0,0]=3 312 B8R1.77 O=C(O)C1CC1(F)Br F50745 [0,0,0,1,0,1|2,0,0]=4 313 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [0,1,0,1,0,0|0,0,1]=3 314 B8R1.1 CC[C@@H]1CNC(=O)C1 P10810 [0,1,0,1,0,0|1,0,0]=3 315 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [0,1,0,1,0,0|1,0,0]=3 316 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [0,1,0,1,0,0|2,0,0]=4 317 B8R1.1 CC[C@H]1COC(=O)N1 W10319 [0,1,0,1,0,0|1,0,0]=3 318 B8R1.1 CN[C@@H]1COC(=O)C1 P12585 [0,1,0,1,0,0|0,0,0]=2 319 B8R1.1 NC[C@H]1CNC(=O)O1 P12528 [0,1,0,1,0,0|2,0,0]=4 320 B8R1.1 NC[C@H]1COC(=O)N1 P15383 [0,1,0,1,0,0|1,0,0]=3 321 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,1,0,1,0,0|2,0,0]=4 322 B8R1.1 O=C1CC[C@H](CI)N1 AT14276 [0,1,0,1,0,0|2,0,0]=4 323 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [0,1,0,1,0,0|1,0,0]=3 324 B8R1.1 O=C1C[C@H](CBr)CN1 AC8640 [0,1,0,1,0,0|1,0,0]=3 325 B8R1.4 CC1CCOS(=O)O1 A12529 [0,1,0,1,0,0|2,0,0]=4 326 B8R1.4 CN1CCCC(=O)C1 C14007 [0,1,0,1,0,0|2,0,0]=4 327 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,1,0,1,0,0|1,0,1]=4 328 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,1,0,1,0,0|1,0,0]=3 329 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,1,0,1,0,0|1,0,0]=3 330 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,1,0,1,0,0|2,0,0]=4 331 B8R1.4 C[C@H]1CNCC(=O)N1 P13905 [0,1,0,1,0,0|2,0,0]=4 332 B8R1.4 C[C@H]1CNC[C@@H](O)C1 AT13824 [0,1,0,1,0,0|1,0,1]=4 333 B8R1.4 C[C@H]1C[C@@H](O)CCN1 P12569 [0,1,0,1,0,0|1,0,1]=4 334 B8R1.4 N[C@@H]1COCC(=O)C1 F51972 [0,1,0,1,0,0|1,0,0]=3 335 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,1,0,1,0,0|2,0,0]=4 336 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [0,1,0,1,0,0|2,0,0]=4 337 B8R1.18 CC1=C(C)OC(=O)N1 AT18454 [0,1,0,1,0,0|1,0,1]=4 338 B8R1.18 CC1CC(=O)OC1C AC8330 [0,1,0,1,0,0|0,0,0]=2 339 B8R1.18 CC1CC(=O)OC1O S10278 [0,1,0,1,0,0|0,0,0]=2 340 B8R1.18 CC1NC(=O)CC1O 94943 [0,1,0,1,0,0|2,0,0]=4 341 B8R1.18 CN1C[C@@H](I)CC1=O D79270 [0,1,0,1,0,0|2,0,0]=4 342 B8R1.18 CN1C[C@@H](N)CC1=O AT19106 [0,1,0,1,0,0|2,0,0]=4 343 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,1,0,1,0,0|1,0,1]=4 344 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,1,0,1,0,0|1,0,1]=4 345 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [0,1,0,1,0,0|1,0,0]=3 346 B8R1.31 C[C@H]1NC[C@@H]1C(=O)O P18148 [0,1,0,1,0,0|0,0,0]=2 347 B8R1.34 CC(=O)NC1CNC1 33732 [0,1,0,1,0,0|2,0,0]=4 348 B8R1.34 CC(=O)SC1CNC1 P12390 [0,1,0,1,0,0|2,0,0]=4 349 B8R1.34 NC(=O)NC1CNC1 AT23009 [0,1,0,1,0,0|2,0,0]=4 350 B8R1.34 NC(=O)OC1CNC1 AT23010 [0,1,0,1,0,0|2,0,0]=4 351 B8R1.34 O=C(Cl)CC1CCC1 AT23645 [0,1,0,1,0,0|1,0,0]=3 352 B8R1.34 O=C(O)CC1CNC1 A50755 [0,1,0,1,0,0|0,0,0]=2 353 B8R1.34 O=C(O)CC1CNC1 P10897 [0,1,0,1,0,0|0,0,0]=2 354 B8R1.40 N[C@H](CO)CC1CC1 D75110 [0,1,0,1,0,0|1,0,1]=4 355 B8R1.40 N[C@H](CO)CC1CC1 D75111 [0,1,0,1,0,0|1,0,1]=4 356 B8R1.40 N[C@H](CO)CC1CC1 N13000 [0,1,0,1,0,0|1,0,1]=4 357 B8R1.43 CCC1CC1C(=O)O AT12378 [0,1,0,1,0,0|0,0,0]=2 358 B8R1.53 C[C@]1(O)C[C@H](CN)C1 38871 [0,1,0,1,0,0|1,0,1]=4 359 B8R1.62 C[C@]1(CCl)CC(=O)N1 AT19217 [0,1,0,1,0,0|1,0,0]=3 360 B8R1.73 CC1(N)CS(=O)(=O)C1 AT11149 [0,1,0,1,0,0|1,0,1]=4 361 B8R1.30 C=C1C[C@]1(N)C(=O)O C12297 [0,1,0,1,0,0|0,0,2]=4 362 B8R1.50 CC1C(=O)NCC1O 94942 [0,1,0,1,0,0|2,0,0]=4 363 B8R1.54 N[C@H](C(=O)O)C1CC1 59338 [0,1,0,1,0,0|0,0,0]=2 364 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,2,0,0|1,0,0]=3 365 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11212 [0,0,0,2,0,0|1,0,0]=3 366 B8R2.38 O[C@H]1CC[C@@H]2C[C@H]12 D74723 [0,0,0,2,0,0|1,0,1]=4 367 B8R0.28 C=C(C)CCCC(C)C T70747 [0,0,0,0,0,2|2,0,0]=4 368 B8R0.28 CC(=O)CCCN(C)C AC6136 [0,0,0,0,0,2|2,0,0]=4 369 B8R0.28 CC(C)CCOC(=O)Cl AC2336 [0,0,0,0,0,2|1,0,0]=3 370 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,0,0,0,0,2|0,0,0]=2 371 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,0,0,0,0,2|1,0,0]=3 372 B8R0.28 CN(C)CCCC(=O)O A11102 [0,0,0,0,0,2|1,0,0]=3 373 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [0,0,0,0,0,2|2,0,0]=4