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[0,0,0,0,0,0|0,0,0]=0 32 B8R0.23 N[C@H](CC(=O)O)C(=O)O Z1079451886 [0,0,0,0,0,0|0,0,0]=0 33 B8R0.23 O=C(O)/C=C(\I)/C(=O)O Z540727104 [0,0,0,0,0,0|1,0,2]=3 34 B8R0.23 O=C(O)CC(=O)C(=O)O Z271128590 [0,0,0,0,0,0|1,0,1]=2 35 B8R0.23 O=C(O)CC(O)C(=O)O Z104473230 [0,0,0,0,0,0|1,0,0]=1 36 B8R0.23 O=C(O)CC(S)C(=O)O Z104478826 [0,0,0,0,0,0|1,0,0]=1 37 B8R0.23 O=C(O)C[C@@H](O)C(=O)O Z1205493568 [0,0,0,0,0,0|1,0,0]=1 38 B8R0.23 O=C(O)C[C@H](O)C(=O)O Z1201618618 [0,0,0,0,0,0|1,0,0]=1 39 B7R0.2 CC(CN)CC(=O)O Z1436472873 [1,0,0,0,0,0|2,0,1]=4 40 B7R0.2 CCC(C)CC(=O)O Z352782882 [1,0,0,0,0,0|2,0,1]=4 41 B7R0.2 CCC(N)CC(=O)O Z1708090940 [1,0,0,0,0,0|1,0,1]=3 42 B7R0.2 CN(CC(=O)O)N=O Z1198151307 [1,0,0,0,0,0|3,0,0]=4 43 B7R0.2 COC(C)CC(=O)O Z431536426 [1,0,0,0,0,0|3,0,0]=4 44 B7R0.2 NCC(O)CC(=O)O Z1255390571 [1,0,0,0,0,0|2,0,1]=4 45 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [1,0,0,0,0,0|2,0,1]=4 46 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [1,0,0,0,0,0|2,0,1]=4 47 B7R0.5 C#CCC(N)C(=O)N Z1203582923 [1,0,0,0,0,0|2,0,1]=4 48 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [1,0,0,0,0,0|2,0,1]=4 49 B7R0.5 C=CCC(N)C(=O)O Z317024964 [1,0,0,0,0,0|1,0,0]=2 50 B7R0.5 C=CC[C@@H](N)C(=O)O Z1374884973 [1,0,0,0,0,0|1,0,0]=2 51 B7R0.5 CC(CCN)C(=O)O Z2298167292 [1,0,0,0,0,0|2,0,1]=4 52 B7R0.5 CC(NC=O)C(=O)O Z56757230 [1,0,0,0,0,0|2,0,0]=3 53 B7R0.5 CCCC(C)C(=O)O Z104477112 [1,0,0,0,0,0|2,0,1]=4 54 B7R0.5 CCCC(N)C(=O)O Z317024724 [1,0,0,0,0,0|1,0,1]=3 55 B7R0.5 CCC[C@@H](N)C(=O)O Z763365012 [1,0,0,0,0,0|1,0,1]=3 56 B7R0.5 CCC[C@H](N)C(=O)O Z1033300662 [1,0,0,0,0,0|1,0,1]=3 57 B7R0.5 CNCC(C)C(=O)O Z1270387301 [1,0,0,0,0,0|3,0,0]=4 58 B7R0.5 COCC(C)C(=O)O Z431541094 [1,0,0,0,0,0|3,0,0]=4 59 B7R0.5 COCC(N)C(=O)O Z1613478163 [1,0,0,0,0,0|2,0,0]=3 60 B7R0.5 CSCC(C)C(=O)O Z732206684 [1,0,0,0,0,0|3,0,0]=4 61 B7R0.5 CSCC(N)C(=O)O Z317025996 [1,0,0,0,0,0|2,0,0]=3 62 B7R0.5 NC(CCF)C(=O)O Z2470036329 [1,0,0,0,0,0|1,0,1]=3 63 B7R0.5 NC(CCO)C(=O)O Z234896487 [1,0,0,0,0,0|0,0,1]=2 64 B7R0.5 NCCC(F)C(=O)O Z3235903750 [1,0,0,0,0,0|2,0,1]=4 65 B7R0.5 NCC[C@H](N)C(=O)O Z1741978716 [1,0,0,0,0,0|1,0,1]=3 66 B7R0.5 NCC[C@H](O)C(=O)O Z1203578154 [1,0,0,0,0,0|2,0,1]=4 67 B7R0.5 N[C@@H](CCO)C(=O)O Z1172369006 [1,0,0,0,0,0|0,0,1]=2 68 B7R0.5 N[C@H](CCO)C(=O)O Z608345098 [1,0,0,0,0,0|0,0,1]=2 69 B7R0.6 CC(=O)CCC(=O)O Z104477318 [1,0,0,0,0,0|1,0,0]=2 70 B7R0.6 CC(=O)NCC(=O)O Z85886676 [1,0,0,0,0,0|2,0,0]=3 71 B7R0.6 CC(C)CCC(=O)O Z56347204 [1,0,0,0,0,0|2,0,1]=4 72 B7R0.6 CC(N)CCC(=O)O Z1235963367 [1,0,0,0,0,0|2,0,1]=4 73 B7R0.6 CC(O)CCC(=O)O Z838959470 [1,0,0,0,0,0|1,0,1]=3 74 B7R0.6 CN(C)CCC(=O)O Z168912830 [1,0,0,0,0,0|3,0,0]=4 75 B7R0.6 CS(=O)CCC(=O)O Z667974346 [1,0,0,0,0,0|2,0,0]=3 76 B7R0.6 N=C(N)NCC(=O)O Z586248684 [1,0,0,0,0,0|3,0,0]=4 77 B7R0.6 N=C(N)SCC(=O)O Z2944342055 [1,0,0,0,0,0|3,0,0]=4 78 B7R0.6 NC(=O)NCC(=O)O Z57009586 [1,0,0,0,0,0|2,0,0]=3 79 B7R0.6 O=C(O)/C=C/C(=O)O Z57127460 [1,0,0,0,0,0|0,0,2]=3 80 B7R0.6 O=C(O)CCC(=O)O Z57127453 [1,0,0,0,0,0|0,0,0]=1 81 B7R0.6 O=C(O)CN[N+](=O)[O-] Z1198158238 [1,0,0,0,0,0|2,0,1]=4 82 B9R0.10 CC(C)(C)C(N)CC(=O)O Z1582263789 [0,1,0,0,0,0|2,0,1]=4 83 B9R0.10 NC(CC(=O)O)C(F)(F)F Z56782526 [0,1,0,0,0,0|2,0,1]=4 84 B9R0.11 CC(=O)CC(C)(C)C(=O)O Z1205493714 [0,1,0,0,0,0|2,0,0]=3 85 B9R0.11 CC(=O)NC(C)(C)C(=O)O Z801820486 [0,1,0,0,0,0|3,0,0]=4 86 B9R0.11 CC(C)CC(C)(N)C(=O)O Z4767745729 [0,1,0,0,0,0|2,0,1]=4 87 B9R0.11 CC(N)(CC(=O)O)C(F)F Z3752641567 [0,1,0,0,0,0|2,0,1]=4 88 B9R0.11 CC(O)(CC(=O)O)C(=O)O Z1255442426 [0,1,0,0,0,0|1,0,0]=2 89 B9R0.23 C=CC(=O)N(C)CC(=O)O Z316091412 [0,1,0,0,0,0|3,0,0]=4 90 B9R0.23 COC(=O)C(=O)CC(=O)C Z111869226 [0,1,0,0,0,0|2,0,1]=4 91 B9R0.23 COC(=O)C(C)CC(=O)C Z838956118 [0,1,0,0,0,0|2,0,0]=3 92 B9R0.23 COC(=O)C(C)CC(=O)O Z1365493289 [0,1,0,0,0,0|1,0,0]=2 93 B9R0.23 COC(=O)C(N)CC(C)C Z56960272 [0,1,0,0,0,0|2,0,1]=4 94 B9R0.23 COC(=O)C(N)CN(C)C Z2096088400 [0,1,0,0,0,0|3,0,0]=4 95 B9R0.23 COC(=O)N(C)CC(=O)O Z319610256 [0,1,0,0,0,0|2,0,0]=3 96 B9R0.39 CC(=O)NC(CO)C(=O)O Z239132792 [0,1,0,0,0,0|3,0,0]=4 97 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O Z1143441555 [0,1,0,0,0,0|3,0,0]=4 98 B9R0.39 CC(C)CC(CN)C(=O)O Z1948934651 [0,1,0,0,0,0|2,0,1]=4 99 B9R0.39 CCC(CC(=O)O)C(=O)O Z1205493643 [0,1,0,0,0,0|1,0,0]=2 100 B9R0.39 CCC(NC(=O)N)C(=O)O Z90663559 [0,1,0,0,0,0|3,0,0]=4 101 B9R0.39 NC(=O)NC(CO)C(=O)O Z57009601 [0,1,0,0,0,0|3,0,0]=4 102 B9R0.39 NCC(CC(=O)O)C(=O)O Z1532540523 [0,1,0,0,0,0|0,0,0]=1 103 B9R0.39 NCC(CC(=O)O)C(F)F Z1262560350 [0,1,0,0,0,0|2,0,1]=4 104 B9R0.42 C=C(CC(=O)OC)C(=O)O Z1201617378 [0,1,0,0,0,0|1,0,1]=3 105 B9R0.42 C=CC(=O)NC(O)C(=O)O Z1203731084 [0,1,0,0,0,0|3,0,0]=4 106 B9R0.42 CC(NC(=O)CCl)C(=O)O Z235363005 [0,1,0,0,0,0|3,0,0]=4 107 B9R0.42 CCC(=O)CC(N)C(=O)O Z1820077230 [0,1,0,0,0,0|1,0,0]=2 108 B9R0.42 CCC(=O)NC(C)C(=O)O Z239130514 [0,1,0,0,0,0|3,0,0]=4 109 B9R0.42 CCC(C)CC(N)C(=O)O Z2306603552 [0,1,0,0,0,0|2,0,1]=4 110 B9R0.42 CNC(=O)NC(C)C(=O)O Z223131756 [0,1,0,0,0,0|3,0,0]=4 111 B9R0.42 COC(=O)/C=C(\N)/C(=O)N Z87002018 [0,1,0,0,0,0|1,0,2]=4 112 B9R0.42 COC(=O)C[C@H](N)C(=O)O Z1079458540 [0,1,0,0,0,0|0,0,0]=1 113 B9R0.42 O=C(O)C(O)CC(O)CO Z1262514590 [0,1,0,0,0,0|1,0,2]=4 114 B9R0.57 CC(C)(C)CC(N)C(=O)O Z1492781338 [0,1,0,0,0,0|2,0,1]=4 115 B9R0.57 CC(C)(Cl)CC(N)C(=O)O Z2432627366 [0,1,0,0,0,0|2,0,1]=4 116 B9R0.57 CC(CS(=O)(=O)C)C(=O)O Z732206758 [0,1,0,0,0,0|2,0,1]=4 117 B9R0.57 CC(F)(F)CC(N)C(=O)O Z3325264018 [0,1,0,0,0,0|2,0,1]=4 118 B9R0.57 NC(CC(F)(F)F)C(=O)O Z1357902358 [0,1,0,0,0,0|2,0,1]=4 119 B9R0.57 NC(CS(=O)(=O)O)C(=O)O Z1198149799 [0,1,0,0,0,0|1,0,0]=2 120 B9R0.57 O=C(O)C(O)CS(=O)(=O)O Z1198232967 [0,1,0,0,0,0|2,0,0]=3 121 B9R0.79 C/C(=C(/C)\C(=O)O)/C(=O)O Z2607361494 [0,1,0,0,0,0|1,0,2]=4 122 B9R0.79 CC(C(=O)O)C(C)C(=O)O Z1205493640 [0,1,0,0,0,0|1,0,0]=2 123 B9R0.79 CC(C)C(C)C(N)C(=O)O Z1203580293 [0,1,0,0,0,0|2,0,1]=4 124 B9R0.79 CC(C)C(N)C(O)C(=O)O Z1203578698 [0,1,0,0,0,0|2,0,1]=4 125 B9R0.79 O=C(O)C(O)C(O)C(=O)O Z104473036 [0,1,0,0,0,0|1,0,0]=2 126 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z1147451575 [0,1,0,0,0,0|1,0,0]=2 127 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O Z1147451717 [0,1,0,0,0,0|1,0,0]=2 128 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O Z1255431202 [0,1,0,0,0,0|1,0,0]=2 129 B9R1.35 CC1=NOC(C1)C(=O)O Z1198309057 [0,0,0,1,0,0|3,0,0]=4 130 B9R1.35 CC1CC(CO1)C(=O)O Z1509040560 [0,0,0,1,0,0|2,0,1]=4 131 B9R1.35 NC(=O)C1CC(CN1)O Z56960275 [0,0,0,1,0,0|2,0,1]=4 132 B9R1.35 NC(=O)C1CNC(=O)C1 Z57248576 [0,0,0,1,0,0|3,0,0]=4 133 B9R1.35 O=C(O)[C@@H]1C[C@@H](CN1)O Z2470415380 [0,0,0,1,0,0|1,0,1]=3 134 B9R1.35 O=C(O)[C@@H]1C[C@H](CN1)O Z802856442 [0,0,0,1,0,0|1,0,1]=3 135 B9R1.35 O=C(O)[C@H]1C[C@@H](CN1)O Z1201624589 [0,0,0,1,0,0|1,0,1]=3 136 B9R1.35 O=C1CC(=NN1)C(=O)O Z815290366 [0,0,0,1,0,0|1,0,2]=4 137 B9R1.35 O=C1CC(CN1)C(=O)O Z239137534 [0,0,0,1,0,0|2,0,0]=3 138 B9R1.35 O=C1CC(CO1)C(=O)O Z1205493721 [0,0,0,1,0,0|1,0,0]=2 139 B9R1.35 O=C1CC(CS1)C(=O)O Z1201622329 [0,0,0,1,0,0|1,1,0]=3 140 B9R1.35 O=C1CCC(C1)C(=O)O Z1205493622 [0,0,0,1,0,0|2,0,0]=3 141 B9R1.35 O=C1CCC(N1)C(=O)O Z104474096 [0,0,0,1,0,0|3,0,0]=4 142 B9R1.35 O=C1CCC(O1)C(=O)O Z1198149867 [0,0,0,1,0,0|3,0,0]=4 143 B9R1.35 O=C1CCC(S1)C(=O)O Z1205655674 [0,0,0,1,0,0|3,0,0]=4 144 B9R1.35 O=C1CC[C@@H](N1)C(=O)O Z812534840 [0,0,0,1,0,0|3,0,0]=4 145 B9R1.35 O=C1CC[C@H](N1)C(=O)O Z1154378309 [0,0,0,1,0,0|3,0,0]=4 146 B9R1.35 O=C1CN[C@@H](C1)C(=O)O Z2902023119 [0,0,0,1,0,0|1,0,0]=2 147 B9R1.35 O=C1COC(C1)C(=O)O Z3002628864 [0,0,0,1,0,0|2,0,0]=3 148 B9R1.35 O=C1NC(CO1)C(=O)O Z1201627960 [0,0,0,1,0,0|2,0,0]=3 149 B9R1.35 O=C1NC(CS1)C(=O)O Z199409846 [0,0,0,1,0,0|2,1,0]=4 150 B9R1.35 O=C1NCC(N1)C(=O)O Z1162470818 [0,0,0,1,0,0|3,0,0]=4 151 B9R1.35 O=C1NCC(O1)C(=O)O Z1203735066 [0,0,0,1,0,0|3,0,0]=4 152 B9R1.35 O=C1N[C@@H](CS1)C(=O)O Z203038562 [0,0,0,1,0,0|2,1,0]=4 153 B9R1.35 O=C1OCC(O1)C(=O)O Z1889707900 [0,0,0,1,0,0|2,0,0]=3 154 B9R1.69 CC1NC(=O)COC1=O Z1203734682 [0,0,0,1,0,0|3,0,0]=4 155 B9R1.112 NC(CC1CC1)C(=O)O Z431958560 [0,0,0,1,0,0|2,0,1]=4 156 B9R1.137 NC(CC(=O)O)C1CC1 Z975824848 [0,0,0,1,0,0|2,0,1]=4 157 B9R1.152 C=C1CC(C1)(N)C(=O)O Z4456650800 [0,0,0,1,0,0|2,0,0]=3 158 B9R1.152 CC1CC(C1)(N)C(=O)O Z2856166804 [0,0,0,1,0,0|2,0,1]=4 159 B9R1.152 NC1(CC(=O)C1)C(=O)O Z4578587092 [0,0,0,1,0,0|1,0,0]=2 160 B9R1.152 NC1(CC(C1)F)C(=O)O Z2724339187 [0,0,0,1,0,0|2,0,1]=4 161 B9R1.152 NC1(CC(C1)O)C(=O)O Z1255398009 [0,0,0,1,0,0|1,0,1]=3 162 B9R1.161 NC(=O)[C@@H]1C[C@@H]1C(=O)O Z1955831192 [0,0,0,1,0,0|2,0,0]=3 163 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O Z1198723936 [0,0,0,1,0,0|1,0,0]=2 164 B9R1.161 O=C(O)[C@@H]1C[C@H]1[N+](=O)[O-] Z2309898871 [0,0,0,1,0,0|2,0,1]=4 165 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O Z1955918485 [0,0,0,1,0,0|1,0,0]=2 166 B9R1.164 CC1(CC(C1)C(=O)O)O Z1205497177 [0,0,0,1,0,0|2,0,1]=4 167 B9R1.169 CC1(CC1(N)C(=O)O)C Z3674952394 [0,0,0,1,0,0|2,0,1]=4 168 B7R0.16 CC(=O)C(C)C(=O)C Z56943775 [0,0,0,0,1,0|3,0,0]=4 169 B7R0.16 CC(=O)C(N)C(=O)C Z360059858 [0,0,0,0,1,0|2,0,0]=3 170 B7R0.16 CC(C(=O)N)C(=O)N Z1203578231 [0,0,0,0,1,0|3,0,0]=4 171 B7R0.16 CC(C(=O)O)C(=O)O Z787653408 [0,0,0,0,1,0|1,0,0]=2 172 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [0,0,0,0,1,0|2,0,1]=4 173 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [0,0,0,0,1,0|2,0,1]=4 174 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [0,0,0,0,1,0|2,0,1]=4 175 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,0,0,0,1,0|2,0,1]=4 176 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,0,0,0,1,0|1,0,1]=3 177 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,0,0,0,1,0|1,0,1]=3 178 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,0,0,0,1,0|1,0,1]=3 179 B7R0.16 NC(=O)C(N)C(=O)N Z235333079 [0,0,0,0,1,0|2,0,0]=3 180 B7R0.16 O=C(O)C(O)C(=O)O Z90123595 [0,0,0,0,1,0|1,0,0]=2 181 B9R0.7 CC(=CCC(N)C(=O)O)C Z317024968 [0,0,0,0,0,1|2,0,0]=3 182 B9R0.7 CC(=O)CCC(N)C(=O)O Z1436472892 [0,0,0,0,0,1|1,0,0]=2 183 B9R0.7 CC(C)C(N)CCC(=O)O Z4607148563 [0,0,0,0,0,1|2,0,1]=4 184 B9R0.7 CC(C)CCC(N)C(=O)O Z1259339953 [0,0,0,0,0,1|2,0,1]=4 185 B9R0.7 CS(=O)CC[C@H](N)C(=O)O Z1198149738 [0,0,0,0,0,1|2,0,0]=3 186 B9R0.7 NC(=O)CCC(N)C(=O)O Z104497332 [0,0,0,0,0,1|1,0,0]=2 187 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O Z1203578189 [0,0,0,0,0,1|1,0,0]=2 188 B9R0.7 NC(=O)CC[C@H](N)C(=O)O Z756440074 [0,0,0,0,0,1|1,0,0]=2 189 B9R0.7 NC(CCC(=O)O)C(=O)O Z57127545 [0,0,0,0,0,1|0,0,0]=1 190 B9R0.7 NC(CCC(=O)O)C(F)F Z2733335696 [0,0,0,0,0,1|2,0,1]=4 191 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O Z756440052 [0,0,0,0,0,1|0,0,0]=1 192 B9R0.7 N[C@H](CCC(=O)O)C(=O)O Z1741982700 [0,0,0,0,0,1|0,0,0]=1 193 B9R0.7 O=C(O)CCC(=O)C(=O)O Z57127547 [0,0,0,0,0,1|1,0,1]=3 194 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] Z3767523054 [0,0,0,0,0,1|1,0,2]=4 195 B9R0.53 C/C(=C\C(=O)O)/CC(=O)O Z1198157053 [0,0,0,0,0,1|1,0,1]=3 196 B9R0.53 CC(C)CC(N)CC(=O)O Z3251695059 [0,0,0,0,0,1|2,0,1]=4 197 B9R0.53 CC(CC(=O)O)CC(=O)O Z1041180516 [0,0,0,0,0,1|1,0,0]=2 198 B9R0.53 CC(CC(=O)O)NC(=O)N Z398943198 [0,0,0,0,0,1|2,0,0]=3 199 B9R0.53 CN(CC(=O)O)CC(=O)O Z119894774 [0,0,0,0,0,1|2,0,0]=3 200 B9R0.53 O=C(O)CC(O)CC(=O)O Z1198167174 [0,0,0,0,0,1|1,0,0]=2 201 B6R0.1 C=CCC(N)CO Z1815149150 [2,0,0,0,0,0|1,0,1]=4 202 B6R0.2 C=C(C)CC(=O)O Z295890066 [2,0,0,0,0,0|1,0,1]=4 203 B6R0.2 CC(=O)CC(C)N Z57329385 [2,0,0,0,0,0|1,0,1]=4 204 B6R0.2 CC(C)CC(=O)O Z104474910 [2,0,0,0,0,0|1,0,1]=4 205 B6R0.2 CC(N)CC(=O)N Z594220690 [2,0,0,0,0,0|1,0,1]=4 206 B6R0.2 CC(N)CC(=O)O Z147647144 [2,0,0,0,0,0|0,0,1]=3 207 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [2,0,0,0,0,0|0,0,1]=3 208 B6R0.2 NC(=O)CC(=O)N Z104473780 [2,0,0,0,0,0|1,0,1]=4 209 B6R0.2 NC(=O)CC(=O)O Z963467736 [2,0,0,0,0,0|0,0,1]=3 210 B6R0.2 O=C(O)CC(=O)O Z57965450 [2,0,0,0,0,0|1,0,1]=4 211 B6R0.4 C#CCCC(=O)O Z295890062 [2,0,0,0,0,0|1,0,1]=4 212 B6R0.4 C=CCCC(=O)C Z406376894 [2,0,0,0,0,0|2,0,0]=4 213 B6R0.4 C=CCCC(=O)O Z995028722 [2,0,0,0,0,0|1,0,0]=3 214 B6R0.4 CCCCC(=O)O Z104473312 [2,0,0,0,0,0|1,0,1]=4 215 B6R0.4 COCCC(=O)O Z285184634 [2,0,0,0,0,0|2,0,0]=4 216 B6R0.4 CSCCC(=O)O Z54719251 [2,0,0,0,0,0|2,0,0]=4 217 B6R0.4 NC(=O)CCCO Z1203578394 [2,0,0,0,0,0|1,0,1]=4 218 B6R0.4 NCCCC(=O)O Z104475620 [2,0,0,0,0,0|1,0,1]=4 219 B6R0.4 O=C(O)CCCS Z147642510 [2,0,0,0,0,0|0,1,1]=4 220 B6R0.3 C=CC(N)C(=O)O Z3244810526 [2,0,0,0,0,0|0,0,1]=3 221 B6R0.3 CC(CN)C(=O)O Z431542704 [2,0,0,0,0,0|2,0,0]=4 222 B6R0.3 CC(CO)C(=O)O Z431541400 [2,0,0,0,0,0|1,0,0]=3 223 B6R0.3 CCC(C)C(=O)O Z237374874 [2,0,0,0,0,0|1,0,1]=4 224 B6R0.3 CCC(N)C(=O)O Z104495144 [2,0,0,0,0,0|0,0,1]=3 225 B6R0.3 CCC(O)C(=O)O Z246073650 [2,0,0,0,0,0|1,0,1]=4 226 B6R0.3 CC[C@@H](N)C(=O)O Z904976986 [2,0,0,0,0,0|0,0,1]=3 227 B6R0.3 CC[C@H](C)C(=O)O Z1205493564 [2,0,0,0,0,0|1,0,1]=4 228 B6R0.3 CC[C@H](N)C(=O)O Z1741965569 [2,0,0,0,0,0|0,0,1]=3 229 B6R0.3 NC(CO)C(=O)O Z57396986 [2,0,0,0,0,0|0,0,0]=2 230 B6R0.3 NC(CS)C(=O)O Z966690626 [2,0,0,0,0,0|0,1,0]=3 231 B6R0.3 NCC(N)C(=O)O Z2465863279 [2,0,0,0,0,0|1,0,0]=3 232 B6R0.3 NC[C@@H](F)C(=O)O Z2695741427 [2,0,0,0,0,0|2,0,0]=4 233 B6R0.3 N[C@@H](CO)C(=O)O Z756440058 [2,0,0,0,0,0|0,0,0]=2 234 B6R0.3 N[C@@H](CS)C(=O)O Z760035162 [2,0,0,0,0,0|0,1,0]=3 235 B6R0.3 N[C@H](CO)C(=O)O Z1070067572 [2,0,0,0,0,0|0,0,0]=2 236 B8R0.2 C=CC(C)C(C)C(=O)O Z1205494257 [1,1,0,0,0,0|2,0,0]=4 237 B8R0.5 COCC(C)CC(=O)O Z992443864 [1,1,0,0,0,0|1,0,1]=4 238 B8R0.16 CCC(CN)CC(=O)O Z1436181093 [1,1,0,0,0,0|1,0,1]=4 239 B8R0.16 COC(CN)CC(=O)O Z1827898018 [1,1,0,0,0,0|2,0,0]=4 240 B8R0.34 C=CC(C)(C)CC(=O)O Z1198162637 [1,1,0,0,0,0|2,0,0]=4 241 B8R0.3 C=CCC(N)C(=O)OC Z3067784225 [1,1,0,0,0,0|1,0,0]=3 242 B8R0.3 CCCC(N)C(=O)NO Z1184862965 [1,1,0,0,0,0|1,0,1]=4 243 B8R0.3 CCCC(N)C(=O)OC Z1592042299 [1,1,0,0,0,0|1,0,1]=4 244 B8R0.8 C/C=C/CC(N)C(=O)O Z3862089673 [1,1,0,0,0,0|1,0,0]=3 245 B8R0.8 C=CCCC(N)C(=O)O Z1703167872 [1,1,0,0,0,0|1,0,0]=3 246 B8R0.8 C=CCOC(C)C(=O)O Z362807816 [1,1,0,0,0,0|2,0,0]=4 247 B8R0.8 CC#CCC(N)C(=O)O Z1691545116 [1,1,0,0,0,0|1,0,1]=4 248 B8R0.8 CCCCC(N)C(=O)O Z57127434 [1,1,0,0,0,0|1,0,1]=4 249 B8R0.8 CCCC[C@@H](N)C(=O)O Z1203578064 [1,1,0,0,0,0|1,0,1]=4 250 B8R0.8 CCCC[C@H](N)C(=O)O Z1203162297 [1,1,0,0,0,0|1,0,1]=4 251 B8R0.8 CCOC[C@@H](N)C(=O)O Z2418414224 [1,1,0,0,0,0|1,0,1]=4 252 B8R0.8 COCCC(C)C(=O)O Z756390554 [1,1,0,0,0,0|1,0,1]=4 253 B8R0.8 COCCC(N)C(=O)O Z317025018 [1,1,0,0,0,0|0,0,1]=3 254 B8R0.8 CSCCC(N)C(=O)O Z57127440 [1,1,0,0,0,0|0,1,1]=4 255 B8R0.8 CSCC[C@@H](N)C(=O)O Z1147215595 [1,1,0,0,0,0|0,1,1]=4 256 B8R0.8 CSCC[C@H](N)C(=O)O Z756440050 [1,1,0,0,0,0|0,1,1]=4 257 B8R0.8 NCCCC(N)C(=O)O Z104476736 [1,1,0,0,0,0|1,0,1]=4 258 B8R0.8 NCCC[C@@H](N)C(=O)O Z1276446907 [1,1,0,0,0,0|1,0,1]=4 259 B8R0.8 NCCC[C@H](N)C(=O)O Z991547388 [1,1,0,0,0,0|1,0,1]=4 260 B8R0.8 NOCC[C@H](N)C(=O)O Z2941378358 [1,1,0,0,0,0|0,0,1]=3 261 B8R0.12 CC(N)(CCF)C(=O)O Z2509305784 [1,1,0,0,0,0|1,0,1]=4 262 B8R0.12 CCCC(C)(N)C(=O)O Z317024732 [1,1,0,0,0,0|1,0,1]=4 263 B8R0.12 COCC(C)(N)C(=O)O Z1346385711 [1,1,0,0,0,0|2,0,0]=4 264 B8R0.15 CCCC(CN)C(=O)O Z970060188 [1,1,0,0,0,0|1,0,1]=4 265 B8R0.15 CNC(COC)C(=O)O Z1250132318 [1,1,0,0,0,0|2,0,0]=4 266 B8R0.9 CCC(=O)CCC(=O)O Z838955680 [1,1,0,0,0,0|1,0,0]=3 267 B8R0.9 CCC(=O)NCC(=O)O Z85886715 [1,1,0,0,0,0|2,0,0]=4 268 B8R0.9 CNC(=O)CCC(=O)O Z429593572 [1,1,0,0,0,0|1,0,0]=3 269 B8R0.9 CNC(=O)NCC(=O)O Z223126780 [1,1,0,0,0,0|2,0,0]=4 270 B8R0.9 COC(=O)/C=C/C(=O)O Z2315585555 [1,1,0,0,0,0|0,0,2]=4 271 B8R0.9 COC(=O)CCC(=O)O Z57663583 [1,1,0,0,0,0|0,0,0]=2 272 B8R0.9 COC(=O)NCC(=O)O Z111492620 [1,1,0,0,0,0|1,0,0]=3 273 B8R0.9 COC(C)CCC(=O)O Z963595334 [1,1,0,0,0,0|1,0,1]=4 274 B8R0.9 NCC(=O)CCC(=O)O Z1741972992 [1,1,0,0,0,0|1,0,0]=3 275 B8R0.9 NCC(=O)NCC(=O)O Z56896934 [1,1,0,0,0,0|2,0,0]=4 276 B8R0.29 CS(=O)(=O)CCC(=O)O Z295403530 [1,1,0,0,0,0|1,0,1]=4 277 B8R0.29 NS(=O)(=O)CCC(=O)O Z327222556 [1,1,0,0,0,0|1,0,1]=4 278 B8R0.29 O=C(O)CCS(=O)(=O)[O-] Z2301438443 [1,1,0,0,0,0|1,0,1]=4 279 B8R0.27 CC(C(=O)O)S(=O)(=O)O Z1262510815 [0,1,0,0,1,0|2,0,0]=4 280 B8R0.37 CC(C)(C(=O)N)C(=O)O Z1198174895 [0,1,0,0,1,0|2,0,0]=4 281 B8R0.37 CC(N)(C(=O)O)C(=O)O Z4968335428 [0,1,0,0,1,0|0,0,0]=2 282 B8R0.37 CC(O)C(C)(N)C(=O)O Z2768110660 [0,1,0,0,1,0|1,0,1]=4 283 B10R0.43 CC(=O)C(C)(C)CCC(=O)O Z1262511309 [0,1,0,0,0,1|2,0,0]=4 284 B10R0.43 CC(=O)CCC(C)(C)C(=O)O Z1255406328 [0,1,0,0,0,1|2,0,0]=4 285 B10R0.43 CC(C)(CCC(=O)O)C(=O)O Z1255464958 [0,1,0,0,0,1|1,0,0]=3 286 B10R0.43 CC(C)(SCC(=O)O)C(=O)O Z1251354570 [0,1,0,0,0,1|1,0,0]=3 287 B10R0.57 COC(=O)C(N)CCC(=O)N Z3251990215 [0,1,0,0,0,1|1,0,0]=3 288 B10R0.82 C=C(CCC(=O)OC)C(=O)O Z1262513566 [0,1,0,0,0,1|1,0,1]=4 289 B10R0.82 COC(=O)CC[C@@H](N)C(=O)O Z1198152810 [0,1,0,0,0,1|0,0,0]=2 290 B10R0.82 COC(=O)CC[C@H](N)C(=O)O Z1741982704 [0,1,0,0,0,1|0,0,0]=2 291 B10R0.92 CP(=O)(O)CCC(N)C(=O)O Z2737639744 [0,1,0,0,0,1|1,0,0]=3 292 B10R0.92 CS(=O)(=O)CCC(N)C(=O)O Z5517615815 [0,1,0,0,0,1|1,0,1]=4 293 B10R0.93 C=C(CC(N)C(=O)O)C(=O)O Z3444602422 [0,1,0,0,0,1|0,0,0]=2 294 B10R0.93 CC(CC(C)C(=O)O)C(=O)O Z1255485193 [0,1,0,0,0,1|1,0,0]=3 295 B10R0.93 CC(NC(=O)C(=O)O)C(=O)O Z1262543836 [0,1,0,0,0,1|1,0,1]=4 296 B10R0.165 CC(C)(CC(=O)O)CC(=O)O Z104510054 [0,1,0,0,0,1|1,0,0]=3 297 B10R0.165 O=C(O)CC(F)(F)CC(=O)O Z56827438 [0,1,0,0,0,1|1,0,0]=3 298 B10R0.165 O=C(O)CS(=O)(=O)CC(=O)O Z1198149360 [0,1,0,0,0,1|2,0,0]=4 299 B10R0.47 COC(=O)CC(C)(C)C(=O)O Z1255393158 [0,2,0,0,0,0|1,0,0]=3 300 B10R0.47 COC(=O)NC(C)(C)C(=O)O Z801822452 [0,2,0,0,0,0|2,0,0]=4 301 B10R0.119 CC(CN)(CC(=O)O)C(=O)O Z1262524919 [0,2,0,0,0,0|0,0,0]=2 302 B10R0.141 COC(=O)C(C)(C)CC(=O)O Z1198342215 [0,2,0,0,0,0|1,0,0]=3 303 B10R0.32 C=C(CC(=O)O)C(=O)OCC Z1262519977 [0,2,0,0,0,0|1,0,1]=4 304 B10R0.32 CCOC(=O)N(C)CC(=O)O Z64442393 [0,2,0,0,0,0|2,0,0]=4 305 B10R0.32 COCC(=O)N(C)CC(=O)O Z85895324 [0,2,0,0,0,0|2,0,0]=4 306 B10R0.162 CN(C)[C@H](CC(=O)O)C(=O)O Z1262526606 [0,2,0,0,0,0|0,0,0]=2 307 B10R0.26 COCC(=O)NC(C)C(=O)O Z85890361 [0,2,0,0,0,0|2,0,0]=4 308 B8R1.18 CC1CC(=O)NC1=O Z729209272 [1,0,0,1,0,0|2,0,0]=4 309 B8R1.18 CC1CC(C(=O)O1)N Z118507726 [1,0,0,1,0,0|1,0,1]=4 310 B8R1.18 NC1CC(=O)NC1=O Z2901974060 [1,0,0,1,0,0|1,0,0]=3 311 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O Z2471604870 [1,0,0,1,0,0|1,0,1]=4 312 B8R1.43 O=C[C@@H]1C[C@H]1C(=O)O Z3664810585 [1,0,0,1,0,0|1,0,0]=3 313 B8R1.43 O=C[C@H]1C[C@H]1C(=O)O Z2944291920 [1,0,0,1,0,0|1,0,0]=3 314 B8R1.7 O=C(O)C1C=CCN1 Z2902023058 [1,0,0,1,0,0|1,0,1]=4 315 B8R1.7 O=C(O)C1CC=CC1 Z1205493626 [1,0,0,1,0,0|2,0,0]=4 316 B8R1.7 O=C(O)C1CCCN1 Z104476886 [1,0,0,1,0,0|1,0,1]=4 317 B8R1.7 O=C(O)C1CCOC1 Z381356480 [1,0,0,1,0,0|1,0,1]=4 318 B8R1.7 O=C(O)C1CSCN1 Z104495996 [1,0,0,1,0,0|2,0,0]=4 319 B8R1.7 O=C(O)[C@@H]1CCCN1 Z756429958 [1,0,0,1,0,0|1,0,1]=4 320 B8R1.7 O=C(O)[C@@H]1CSCN1 Z756440072 [1,0,0,1,0,0|2,0,0]=4 321 B8R1.7 O=C(O)[C@H]1CCCN1 Z933632584 [1,0,0,1,0,0|1,0,1]=4 322 B8R1.7 O=C(O)[C@H]1CSCN1 Z945807988 [1,0,0,1,0,0|2,0,0]=4 323 B8R1.23 NC(=O)C1CC(=O)C1 Z1486002682 [1,0,0,1,0,0|2,0,0]=4 324 B8R1.23 O=C1CC(C1)C(=O)O Z235344247 [1,0,0,1,0,0|1,0,0]=3 325 B8R1.30 C[C@@H]1C[C@]1(N)C(=O)O Z4134701167 [1,0,0,1,0,0|1,0,1]=4 326 B8R1.54 NC(C(=O)O)C1CC1 Z1273089257 [1,0,0,1,0,0|1,0,1]=4 327 B8R1.78 NC1(CCC1)C(=O)O Z1431905448 [1,0,0,1,0,0|1,0,1]=4 328 B8R1.78 NC1(CNC1)C(=O)O Z2867454580 [1,0,0,1,0,0|2,0,0]=4 329 B8R1.3 O=C1CCC(=O)CC1 Z877626718 [1,0,0,1,0,0|2,0,0]=4 330 B8R1.3 O=C1CCC(=O)NC1 Z1198221828 [1,0,0,1,0,0|2,0,0]=4 331 B8R1.3 O=C1COC(=O)CO1 Z1201618919 [1,0,0,1,0,0|2,0,0]=4 332 B10R1.13 NC(=O)C1CNC(=O)CN1 Z3282082973 [0,0,0,1,0,1|2,0,0]=4 333 B10R1.13 O=C(O)C1CCC(CN1)O Z1198181269 [0,0,0,1,0,1|1,0,1]=4 334 B10R1.13 O=C1CCC(CC1)C(=O)O Z235352395 [0,0,0,1,0,1|2,0,0]=4 335 B10R1.13 O=C1CCC(CN1)C(=O)O Z317054072 [0,0,0,1,0,1|2,0,0]=4 336 B10R1.13 O=C1CNC(CN1)C(=O)O Z1198278656 [0,0,0,1,0,1|1,0,0]=3 337 B10R1.58 N[C@@H]1C[C@@H](C[C@H]1O)C(=O)O Z3335066881 [0,0,0,1,0,1|1,0,1]=4 338 B10R1.58 N[C@H]1C[C@H](C[C@H]1O)C(=O)O Z5062872452 [0,0,0,1,0,1|1,0,1]=4 339 B10R1.349 NC(=O)N1CC(C1)C(=O)O Z1217191917 [0,0,0,1,0,1|2,0,0]=4 340 B10R1.470 CC1(CNC(=O)C1)C(=O)O Z1642347436 [0,0,0,1,0,1|2,0,0]=4 341 B10R1.470 C[C@@]1(CCC(=O)N1)C(=O)O Z2740745597 [0,0,0,1,0,1|2,0,0]=4 342 B10R1.470 N[C@@]1(CC[C@@H](C1)O)C(=O)O Z3069146834 [0,0,0,1,0,1|1,0,1]=4 343 B10R1.54 O=C(O)CC1CNC(=O)C1 Z1203747646 [0,0,0,1,0,1|2,0,0]=4 344 B10R1.54 O=C(O)CC1COC(=O)C1 Z1205494290 [0,0,0,1,0,1|1,0,0]=3 345 B10R1.59 CC1CC(=O)NC1C(=O)O Z1198179510 [0,0,0,1,0,1|2,0,0]=4 346 B10R1.59 CC1OC(=O)NC1C(=O)O Z1203735062 [0,0,0,1,0,1|2,0,0]=4 347 B10R1.59 N[C@@H]1C[C@@H](C[C@@H]1C(=O)O)O Z2939860921 [0,0,0,1,0,1|1,0,1]=4 348 B10R1.282 C=C1[C@@H]([C@H]1C(=O)O)C(=O)O Z2306725862 [0,0,0,1,0,1|1,0,1]=4 349 B10R1.282 CC1[C@@H]([C@H]1C(=O)O)C(=O)O Z2311222768 [0,0,0,1,0,1|1,0,0]=3 350 B10R1.442 CC(=O)CC1(CC1)C(=O)O Z2732453061 [0,1,0,1,0,0|2,0,0]=4 351 B10R1.14 COC(=O)C1CC(=O)CS1 Z1216812477 [0,1,0,1,0,0|2,0,0]=4 352 B10R1.14 COC(=O)C1CNC(=O)C1 Z839052972 [0,1,0,1,0,0|2,0,0]=4 353 B10R1.64 O=C(O)CC1=CNNC1=O Z1198173451 [0,1,0,1,0,0|1,0,1]=4 354 B10R1.64 O=C(O)CN1CCOC1=O Z323040332 [0,1,0,1,0,0|2,0,0]=4 355 B10R1.194 CN1C(=O)OCC1C(=O)O Z1813205659 [0,1,0,1,0,0|2,0,0]=4 356 B10R1.194 O=C(O)[C@@H]1NC[C@H]([C@H]1O)O Z4081403377 [0,1,0,1,0,0|1,0,1]=4 357 B10R1.408 COC(=O)C1CC1C(=O)C Z1255492858 [0,1,0,1,0,0|2,0,0]=4 358 B10R1.408 COC(=O)C1CC1C(=O)O Z1065630378 [0,1,0,1,0,0|1,0,0]=3 359 B10R1.107 N[C@@H]1C[C@@H]([C@H]1CC(=O)O)O Z4401324718 [0,1,0,1,0,0|1,0,1]=4 360 B10R1.113 O=C1CC(CCN1)C(=O)O Z1203735095 [0,1,0,1,0,0|2,0,0]=4 361 B10R1.113 O=C1NC(CCO1)C(=O)O Z1509031012 [0,1,0,1,0,0|2,0,0]=4 362 B10R1.234 NCC1(CC(C1)O)C(=O)O Z2937631757 [0,1,0,1,0,0|1,0,1]=4 363 B10R1.361 NC(=O)C1CCC1C(=O)O Z1203638038 [0,1,0,1,0,0|2,0,0]=4 364 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O Z2306736599 [0,1,0,1,0,0|1,0,0]=3 365 B10R1.31 CO[C@@H]1CN[C@@H](C1)C(=O)O Z1203733743 [0,1,0,1,0,0|1,0,1]=4 366 B10R1.31 CO[C@H]1CN[C@@H](C1)C(=O)O Z1203732431 [0,1,0,1,0,0|1,0,1]=4 367 B10R1.490 COC1CC(C1)(N)C(=O)O Z3135795518 [0,1,0,1,0,0|1,0,1]=4 368 B8R0.28 CC(=CCCC(=O)O)C Z1198162635 [1,0,0,0,0,1|2,0,0]=4 369 B8R0.28 CC(=O)CCCC(=O)O Z147652222 [1,0,0,0,0,1|1,0,0]=3 370 B8R0.28 CC(=O)CSCC(=O)[O-] Z1359429555 [1,0,0,0,0,1|1,0,1]=4 371 B8R0.28 CC(=O)NCCC(=O)O Z56886421 [1,0,0,0,0,1|1,0,0]=3 372 B8R0.28 CC(=O)OCCC(=O)O Z216124300 [1,0,0,0,0,1|1,0,0]=3 373 B8R0.28 N=C(N)NCCC(=O)O Z959165114 [1,0,0,0,0,1|2,0,0]=4 374 B8R0.28 NC(=O)CCCC(=O)O Z336080698 [1,0,0,0,0,1|1,0,0]=3 375 B8R0.28 NC(=O)CNCC(=O)N Z162774608 [1,0,0,0,0,1|2,0,0]=4 376 B8R0.28 NC(=O)CNCC(=O)O Z4658099947 [1,0,0,0,0,1|1,0,0]=3 377 B8R0.28 NC(=O)CSCC(=O)O Z19691778 [1,0,0,0,0,1|1,0,0]=3 378 B8R0.28 NC(=O)NCCC(=O)O Z56347556 [1,0,0,0,0,1|1,0,0]=3 379 B8R0.28 O=C(O)CCCC(=O)O Z57127454 [1,0,0,0,0,1|0,0,0]=2 380 B8R0.28 O=C(O)CNCC(=O)O Z104476528 [1,0,0,0,0,1|0,0,0]=2 381 B8R0.28 O=C(O)COCC(=O)O Z57965384 [1,0,0,0,0,1|0,0,0]=2 382 B8R0.28 O=C(O)CSCC(=O)O Z104478584 [1,0,0,0,0,1|0,0,0]=2 383 B10R0.96 CC(CCC(=O)O)CC(=O)O Z104477714 [0,0,0,0,0,2|1,0,0]=3 384 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O Z1222399234 [0,0,0,0,0,2|0,0,0]=2 385 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O Z1255486317 [0,0,0,0,0,2|0,0,0]=2