0 B5R0.3 C#CC(O)CC P38163 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 CC(CBr)CBr O34172 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.3 CC(CN)CO O30604 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.3 CCC(C)NN O30637 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.3 CNC(=O)CO P37539 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.3 CNC(C)CO M23268 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.3 CN[C@@H](C)CO P38191 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.3 CN[C@H](C)CO P41018 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 COC(C)CN P36510 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.3 NCC(O)CF M23924 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.3 NC[C@@H](F)CO L22313 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.3 NC[C@@H](O)CCl Q69638 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.3 NC[C@H](F)CO O33576 [0,0,0,0,0,0|2,0,0]=2 13 B4R0.1 C#CC(C)N P51445 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 C#C[C@@H](C)N Q52993 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 C#C[C@H](C)O Q52831 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 C=C(C)CN P39039 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 CC(=O)CN P45193 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 CC(Br)CO O34000 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 CC(C)NO O30196 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(N)CS L19436 [1,0,0,0,0,0|1,1,0]=3 21 B4R0.1 CC(S)CN L19389 [1,0,0,0,0,0|1,1,0]=3 22 B4R0.1 C[C@@H](Cl)CO 10058 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.2 C#CCCI P38108 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 C#CCCN O34440 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 C=CCCN L22153 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 CCCNN O30752 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.2 CNCCBr O34465 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.2 COCCI O28025 [1,0,0,0,0,0|3,0,0]=4 29 B4R0.2 CSCCBr O31085 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.2 CSCCN P36563 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.2 NCCCS A-986 [1,0,0,0,0,0|1,1,0]=3 32 B4R0.2 NCCCS M15465 [1,0,0,0,0,0|1,1,0]=3 33 B6R0.1 C#CC(O)CCC P42817 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.1 CCC(S)CCO O29430 [0,1,0,0,0,0|1,1,0]=3 35 B6R0.1 CCC[C@@H](N)CO P35977 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.1 CCC[C@H](N)CO P39535 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.1 CCN(C)CCO Q66070 [0,1,0,0,0,0|3,0,0]=4 38 B6R0.1 CCNC(=O)CO O31312 [0,1,0,0,0,0|1,0,2]=4 39 B6R0.3 CC(C)C(O)CN P40479 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 CC(C)[C@@H](N)CO L13788 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.3 CCC(C)C(C)N O31127 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.3 CCC(N)C(C)O L20519 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.3 CC[C@@H](Br)C(=O)O P45858 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 CC[C@@H](O)C(=O)O P40022 [0,1,0,0,0,0|1,0,1]=3 45 B6R0.3 CC[C@H](Br)C(=O)O P45751 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 CC[C@H](O)C(=O)O P38746 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.3 C[C@@H](CN)C(=O)O Q69056 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 C[C@@H](CN)C(=O)O Q69059 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 C[C@H](CN)C(=O)O Q69061 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 C[C@H](CN)C(=O)O Q69064 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 C[C@H](CO)C(=O)O 10021 [0,1,0,0,0,0|1,0,1]=3 52 B6R0.3 NCC(N)C(=O)O P37494 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 NCC(O)C(=O)O O28965 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 NC[C@@H](O)C(=O)O 10685 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.3 NC[C@H](N)C(=O)O P40075 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.8 C#CC(C)(C)CO G-7458 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.8 C=CC(C)(O)CN M15517 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.8 CC(C)(C#N)CO M23089 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.8 CC(F)(CO)CO Q69405 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.8 CCC(C)(C)CO O30180 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.8 CNC(C)(C)CO P39121 [0,1,0,0,0,0|3,0,0]=4 62 B6R0.8 NCC(F)(F)CO F-4867 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.8 OCC(F)(F)CO O32548 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.9 CCC(CC)NN O31133 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.9 NCC(CO)CO F-4437 [0,1,0,0,0,0|1,0,0]=2 66 B6R0.9 OCC(CO)CO F-4239 [0,1,0,0,0,0|0,0,0]=1 67 B6R1.2 BrC1CCOC1 C-3309 [0,0,0,1,0,0|2,0,0]=3 68 B6R1.2 CC1CCNC1 M22664 [0,0,0,1,0,0|3,0,0]=4 69 B6R1.2 C[C@@H]1CCNC1 L13628 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.2 C[C@H]1CCNC1 L14084 [0,0,0,1,0,0|3,0,0]=4 71 B6R1.2 ClC1CCNC1 P42791 [0,0,0,1,0,0|3,0,0]=4 72 B6R1.2 FC1CCNC1 A-349 [0,0,0,1,0,0|3,0,0]=4 73 B6R1.2 FC1CCNC1 C-2208 [0,0,0,1,0,0|3,0,0]=4 74 B6R1.2 FC1CCNC1 P51370 [0,0,0,1,0,0|3,0,0]=4 75 B6R1.2 F[C@@H]1CCNC1 O33274 [0,0,0,1,0,0|3,0,0]=4 76 B6R1.2 F[C@H]1CCNC1 A-348 [0,0,0,1,0,0|3,0,0]=4 77 B6R1.2 F[C@H]1CCNC1 L22005 [0,0,0,1,0,0|3,0,0]=4 78 B6R1.2 IC1CCCC1 I-9679 [0,0,0,1,0,0|3,0,0]=4 79 B6R1.2 IC1CCOC1 C-3308 [0,0,0,1,0,0|2,0,0]=3 80 B6R1.2 I[C@@H]1CCOC1 G-5348 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.2 I[C@H]1CCOC1 G-5349 [0,0,0,1,0,0|2,0,0]=3 82 B6R1.2 NC1CC=CC1 F-4367 [0,0,0,1,0,0|3,0,0]=4 83 B6R1.2 NC1CC=CC1 Q57040 [0,0,0,1,0,0|3,0,0]=4 84 B6R1.2 NC1CCOC1 B-1171 [0,0,0,1,0,0|2,0,0]=3 85 B6R1.2 NC1CCOC1 P39935 [0,0,0,1,0,0|2,0,0]=3 86 B6R1.2 N[C@@H]1CCOC1 F-4072 [0,0,0,1,0,0|2,0,0]=3 87 B6R1.2 N[C@@H]1CCOC1 G-5144 [0,0,0,1,0,0|2,0,0]=3 88 B6R1.2 N[C@H]1CCOC1 F-4071 [0,0,0,1,0,0|2,0,0]=3 89 B6R1.2 N[C@H]1CCOC1 G-5145 [0,0,0,1,0,0|2,0,0]=3 90 B6R1.2 O=C1CCOC1 B-1767 [0,0,0,1,0,0|1,0,2]=4 91 B6R1.2 OC1C=CCC1 Q62924 [0,0,0,1,0,0|2,0,1]=4 92 B6R1.2 OC1CCNC1 G-5959 [0,0,0,1,0,0|2,0,0]=3 93 B6R1.2 OC1CCNC1 I-9548 [0,0,0,1,0,0|2,0,0]=3 94 B6R1.2 OC1CCOC1 C-3328 [0,0,0,1,0,0|1,0,0]=2 95 B6R1.2 O[C@@H]1CCOC1 G-5347 [0,0,0,1,0,0|1,0,0]=2 96 B6R1.2 O[C@H]1CCOC1 G-6766 [0,0,0,1,0,0|1,0,0]=2 97 B6R1.4 CC1CCC1N P44937 [0,0,0,1,0,0|3,0,0]=4 98 B6R1.4 CC1CCC1N P47065 [0,0,0,1,0,0|3,0,0]=4 99 B6R1.4 CC1CCC1O L20058 [0,0,0,1,0,0|2,0,0]=3 100 B6R1.4 CC1CNC1C P45190 [0,0,0,1,0,0|3,0,0]=4 101 B6R1.4 CC1CNC1C P46961 [0,0,0,1,0,0|3,0,0]=4 102 B6R1.4 CC1NCC1F P47439 [0,0,0,1,0,0|3,0,0]=4 103 B6R1.4 CC1NCC1F P47451 [0,0,0,1,0,0|3,0,0]=4 104 B6R1.4 CC1NCC1O P44849 [0,0,0,1,0,0|2,0,0]=3 105 B6R1.4 CC1NCC1O P44851 [0,0,0,1,0,0|2,0,0]=3 106 B6R1.4 CC1OCC1=O L18036 [0,0,0,1,0,0|1,0,2]=4 107 B6R1.4 CC1OCC1Br Q56171 [0,0,0,1,0,0|2,0,0]=3 108 B6R1.4 CC1OCC1I Q56172 [0,0,0,1,0,0|2,0,0]=3 109 B6R1.4 CC1OCC1N Q56170 [0,0,0,1,0,0|2,0,0]=3 110 B6R1.4 CC1OCC1O L18037 [0,0,0,1,0,0|1,0,0]=2 111 B6R1.4 C[C@@H]1NCC1F P50109 [0,0,0,1,0,0|3,0,0]=4 112 B6R1.4 C[C@@H]1NCC1O P47321 [0,0,0,1,0,0|2,0,0]=3 113 B6R1.4 C[C@@H]1NC[C@@H]1F P50877 [0,0,0,1,0,0|3,0,0]=4 114 B6R1.4 C[C@@H]1NC[C@@H]1F P50878 [0,0,0,1,0,0|3,0,0]=4 115 B6R1.4 C[C@@H]1NC[C@@H]1O P46638 [0,0,0,1,0,0|2,0,0]=3 116 B6R1.4 C[C@@H]1NC[C@@H]1O P48644 [0,0,0,1,0,0|2,0,0]=3 117 B6R1.4 C[C@@H]1NC[C@@H]1O P48652 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.4 C[C@@H]1NC[C@@H]1O P50879 [0,0,0,1,0,0|2,0,0]=3 119 B6R1.4 C[C@@H]1NC[C@H]1F P50880 [0,0,0,1,0,0|3,0,0]=4 120 B6R1.4 C[C@@H]1NC[C@H]1F P50881 [0,0,0,1,0,0|3,0,0]=4 121 B6R1.4 C[C@@H]1NC[C@H]1O P46945 [0,0,0,1,0,0|2,0,0]=3 122 B6R1.4 C[C@@H]1NC[C@H]1O P48643 [0,0,0,1,0,0|2,0,0]=3 123 B6R1.4 C[C@@H]1NC[C@H]1O P48651 [0,0,0,1,0,0|2,0,0]=3 124 B6R1.4 C[C@@H]1OC[C@H]1O Q56119 [0,0,0,1,0,0|1,0,0]=2 125 B6R1.4 C[C@H]1NCC1F P50084 [0,0,0,1,0,0|3,0,0]=4 126 B6R1.4 C[C@H]1NCC1O P50087 [0,0,0,1,0,0|2,0,0]=3 127 B6R1.4 C[C@H]1NC[C@@H]1F P50079 [0,0,0,1,0,0|3,0,0]=4 128 B6R1.4 C[C@H]1NC[C@@H]1O P50080 [0,0,0,1,0,0|2,0,0]=3 129 B6R1.4 C[C@H]1NC[C@H]1F P50081 [0,0,0,1,0,0|3,0,0]=4 130 B6R1.4 C[C@H]1NC[C@H]1O P50082 [0,0,0,1,0,0|2,0,0]=3 131 B6R1.4 C[C@H]1NC[C@H]1O P50119 [0,0,0,1,0,0|2,0,0]=3 132 B6R1.4 C[C@H]1OC[C@H]1O Q56118 [0,0,0,1,0,0|1,0,0]=2 133 B6R1.4 NC1CCC1F P47239 [0,0,0,1,0,0|3,0,0]=4 134 B6R1.4 NC1CCC1F Q56123 [0,0,0,1,0,0|3,0,0]=4 135 B6R1.4 NC1CCC1O P45290 [0,0,0,1,0,0|2,0,0]=3 136 B6R1.4 NC1CCC1O P48134 [0,0,0,1,0,0|2,0,0]=3 137 B6R1.4 N[C@@H]1CC[C@@H]1O P43811 [0,0,0,1,0,0|2,0,0]=3 138 B6R1.4 N[C@@H]1CC[C@@H]1O P45279 [0,0,0,1,0,0|2,0,0]=3 139 B6R1.4 N[C@@H]1CC[C@@H]1O P45323 [0,0,0,1,0,0|2,0,0]=3 140 B6R1.4 N[C@@H]1CC[C@H]1O P45283 [0,0,0,1,0,0|2,0,0]=3 141 B6R1.4 N[C@@H]1CC[C@H]1O P46699 [0,0,0,1,0,0|2,0,0]=3 142 B6R1.4 N[C@@H]1CC[C@H]1O P46700 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.4 N[C@@H]1CC[C@H]1O P47798 [0,0,0,1,0,0|2,0,0]=3 144 B6R1.4 N[C@H]1CC[C@@H]1O O33030 [0,0,0,1,0,0|2,0,0]=3 145 B6R1.4 N[C@H]1CC[C@@H]1O P46969 [0,0,0,1,0,0|2,0,0]=3 146 B6R1.4 N[C@H]1CC[C@H]1O P45237 [0,0,0,1,0,0|2,0,0]=3 147 B6R1.4 N[C@H]1CC[C@H]1O P46397 [0,0,0,1,0,0|2,0,0]=3 148 B6R1.4 O=C1CCC1O P47312 [0,0,0,1,0,0|1,0,2]=4 149 B6R1.4 O=C1NCC1O P45440 [0,0,0,1,0,0|1,0,2]=4 150 B6R1.4 OC1CCC1F P46352 [0,0,0,1,0,0|2,0,0]=3 151 B6R1.4 OC1CCC1O P50009 [0,0,0,1,0,0|1,0,0]=2 152 B6R1.4 O[C@@H]1CC[C@H]1O P45708 [0,0,0,1,0,0|1,0,0]=2 153 B6R1.4 O[C@H]1CC[C@H]1O P45709 [0,0,0,1,0,0|1,0,0]=2 154 B6R1.6 BrCC1CCO1 F-4066 [0,0,0,1,0,0|2,0,0]=3 155 B6R1.6 BrCC1CNC1 P50070 [0,0,0,1,0,0|3,0,0]=4 156 B6R1.6 BrCC1COC1 L21563 [0,0,0,1,0,0|2,0,0]=3 157 B6R1.6 C#CC1CCO1 Q62777 [0,0,0,1,0,0|2,0,1]=4 158 B6R1.6 C#CC1COC1 O33083 [0,0,0,1,0,0|2,0,1]=4 159 B6R1.6 CCC1CCN1 P47056 [0,0,0,1,0,0|3,0,0]=4 160 B6R1.6 CCC1CCN1 P48764 [0,0,0,1,0,0|3,0,0]=4 161 B6R1.6 CCC1CNC1 P45196 [0,0,0,1,0,0|3,0,0]=4 162 B6R1.6 CCC1CNC1 P47098 [0,0,0,1,0,0|3,0,0]=4 163 B6R1.6 CNC1COC1 C-2465 [0,0,0,1,0,0|3,0,0]=4 164 B6R1.6 ClCC1CCC1 M23070 [0,0,0,1,0,0|3,0,0]=4 165 B6R1.6 ClCC1CNC1 P50271 [0,0,0,1,0,0|3,0,0]=4 166 B6R1.6 ClCC1COC1 P45001 [0,0,0,1,0,0|2,0,0]=3 167 B6R1.6 FCC1CCN1 P47490 [0,0,0,1,0,0|3,0,0]=4 168 B6R1.6 FCC1CNC1 O32400 [0,0,0,1,0,0|3,0,0]=4 169 B6R1.6 FCC1CNC1 O32401 [0,0,0,1,0,0|3,0,0]=4 170 B6R1.6 FC[C@@H]1CCN1 P45171 [0,0,0,1,0,0|3,0,0]=4 171 B6R1.6 FC[C@H]1CCN1 P47579 [0,0,0,1,0,0|3,0,0]=4 172 B6R1.6 ICC1CCC1 H-8778 [0,0,0,1,0,0|3,0,0]=4 173 B6R1.6 ICC1CCO1 G-7249 [0,0,0,1,0,0|2,0,0]=3 174 B6R1.6 ICC1COC1 G-5215 [0,0,0,1,0,0|2,0,0]=3 175 B6R1.6 N#CC1COC1 Q70102 [0,0,0,1,0,0|2,0,1]=4 176 B6R1.6 NCC1CCC1 C-2308 [0,0,0,1,0,0|3,0,0]=4 177 B6R1.6 NCC1CCC1 L13986 [0,0,0,1,0,0|3,0,0]=4 178 B6R1.6 NCC1CCN1 G-5892 [0,0,0,1,0,0|3,0,0]=4 179 B6R1.6 NCC1CCN1 P49927 [0,0,0,1,0,0|3,0,0]=4 180 B6R1.6 NCC1CCO1 F-4044 [0,0,0,1,0,0|2,0,0]=3 181 B6R1.6 NCC1CCS1 Q58811 [0,0,0,1,0,0|2,1,0]=4 182 B6R1.6 NCC1CNC1 P39611 [0,0,0,1,0,0|3,0,0]=4 183 B6R1.6 NCC1CNC1 P49682 [0,0,0,1,0,0|3,0,0]=4 184 B6R1.6 NCC1COC1 C-2244 [0,0,0,1,0,0|2,0,0]=3 185 B6R1.6 NCC1COC1 L21567 [0,0,0,1,0,0|2,0,0]=3 186 B6R1.6 NCC1CSC1 G-7410 [0,0,0,1,0,0|2,1,0]=4 187 B6R1.6 NCC1CSC1 H-8020 [0,0,0,1,0,0|2,1,0]=4 188 B6R1.6 NC[C@@H]1CCO1 Q56226 [0,0,0,1,0,0|2,0,0]=3 189 B6R1.6 NC[C@H]1CCO1 Q64388 [0,0,0,1,0,0|2,0,0]=3 190 B6R1.6 NOC1COC1 Q52188 [0,0,0,1,0,0|3,0,0]=4 191 B6R1.6 O=CC1COC1 L21547 [0,0,0,1,0,0|1,0,2]=4 192 B6R1.6 OCC1CCN1 G-7151 [0,0,0,1,0,0|2,0,0]=3 193 B6R1.6 OCC1CCO1 F-4043 [0,0,0,1,0,0|1,0,0]=2 194 B6R1.6 OCC1CNC1 A-421 [0,0,0,1,0,0|2,0,0]=3 195 B6R1.6 OCC1CNC1 L14018 [0,0,0,1,0,0|2,0,0]=3 196 B6R1.6 OCC1COC1 C-2291 [0,0,0,1,0,0|1,0,0]=2 197 B6R1.6 OCC1CSC1 H-8021 [0,0,0,1,0,0|1,1,0]=3 198 B6R1.6 OC[C@@H]1CCN1 B-1106 [0,0,0,1,0,0|2,0,0]=3 199 B6R1.6 OC[C@@H]1CCN1 P36030 [0,0,0,1,0,0|2,0,0]=3 200 B6R1.6 OC[C@@H]1CCO1 Q56225 [0,0,0,1,0,0|1,0,0]=2 201 B6R1.6 OC[C@H]1CCN1 B-1105 [0,0,0,1,0,0|2,0,0]=3 202 B6R1.6 OC[C@H]1CCN1 P35007 [0,0,0,1,0,0|2,0,0]=3 203 B6R1.6 OC[C@H]1CCO1 Q53294 [0,0,0,1,0,0|1,0,0]=2 204 B6R1.6 SCC1CNC1 P46721 [0,0,0,1,0,0|2,1,0]=4 205 B6R1.7 CC1(CN)CC1 P51452 [0,0,0,1,0,0|3,0,0]=4 206 B6R1.7 CC1(CO)CC1 L14025 [0,0,0,1,0,0|2,0,0]=3 207 B6R1.7 CCC1(N)CC1 L14212 [0,0,0,1,0,0|3,0,0]=4 208 B6R1.7 C[C@@]1(CO)CO1 Q55273 [0,0,0,1,0,0|1,0,0]=2 209 B6R1.7 NC1(CO)CC1 G-6370 [0,0,0,1,0,0|2,0,0]=3 210 B6R1.7 NC1(CO)CC1 I-9535 [0,0,0,1,0,0|2,0,0]=3 211 B6R1.7 NCC1(F)CC1 Q56224 [0,0,0,1,0,0|3,0,0]=4 212 B6R1.7 NCC1(O)CC1 F-4842 [0,0,0,1,0,0|2,0,0]=3 213 B6R1.8 C[C@H]1C[C@H]1CO P43750 [0,0,0,1,0,0|2,0,0]=3 214 B3R0.1 CCNN H-8579 [2,0,0,0,0,0|2,0,0]=4 215 B3R0.1 CCNN O31940 [2,0,0,0,0,0|2,0,0]=4 216 B3R0.2 C[PH](C)=O O30537 [2,0,0,0,0,0|1,0,1]=4 217 B5R0.1 C=C(C)CON P51484 [1,1,0,0,0,0|1,0,1]=4 218 B5R0.1 CC(N)CCO P39048 [1,1,0,0,0,0|1,0,0]=3 219 B5R0.1 CC(O)CCN M22972 [1,1,0,0,0,0|1,0,0]=3 220 B5R0.1 CC(O)CON M15150 [1,1,0,0,0,0|0,0,0]=2 221 B5R0.1 CCC[C@H](C)N I-9318 [1,1,0,0,0,0|2,0,0]=4 222 B5R0.1 CNCC(C)O P40721 [1,1,0,0,0,0|1,0,0]=3 223 B5R0.1 CNC[C@@H](C)O P41738 [1,1,0,0,0,0|1,0,0]=3 224 B5R0.1 CNC[C@H](C)O P36531 [1,1,0,0,0,0|1,0,0]=3 225 B5R0.1 COCC(C)Br O32164 [1,1,0,0,0,0|1,0,0]=3 226 B5R0.1 C[C@@H](N)CCO F-4752 [1,1,0,0,0,0|1,0,0]=3 227 B5R0.1 C[C@H](N)CC#N Q66038 [1,1,0,0,0,0|2,0,0]=4 228 B5R0.1 C[C@H](N)CCO F-4570 [1,1,0,0,0,0|1,0,0]=3 229 B5R0.1 OCCC(F)F P45589 [1,1,0,0,0,0|2,0,0]=4 230 B5R0.4 CC(C)(C)CBr P36951 [1,1,0,0,0,0|2,0,0]=4 231 B5R0.4 CC(C)(F)CO P45778 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.4 CC(C)(O)CN G-7049 [1,1,0,0,0,0|1,0,0]=3 233 B5R0.4 CC(F)(F)CN M15293 [1,1,0,0,0,0|2,0,0]=4 234 B5R0.5 CC(N)C(C)O P38125 [1,1,0,0,0,0|1,0,0]=3 235 B5R0.5 CC(N)C(F)F H-8439 [1,1,0,0,0,0|2,0,0]=4 236 B5R0.5 CC(N)C(F)F H-8440 [1,1,0,0,0,0|2,0,0]=4 237 B5R0.5 CC(O)C(N)=O P39940 [1,1,0,0,0,0|0,0,2]=4 238 B5R0.5 C[C@@H](O)C(=N)N P38252 [1,1,0,0,0,0|1,0,1]=4 239 B5R0.5 C[C@@H](O)C(N)=O P37171 [1,1,0,0,0,0|0,0,2]=4 240 B5R0.5 C[C@H](O)C(=N)N P41718 [1,1,0,0,0,0|1,0,1]=4 241 B5R0.2 C#CCCCI P39399 [1,1,0,0,0,0|2,0,0]=4 242 B5R0.2 C#CCCCO P37563 [1,1,0,0,0,0|1,0,0]=3 243 B5R0.2 CCNCCCl L21040 [1,1,0,0,0,0|2,0,0]=4 244 B5R0.2 CSCCCN P39434 [1,1,0,0,0,0|1,1,0]=4 245 B5R0.2 NCC#CCO L20035 [1,1,0,0,0,0|1,0,1]=4 246 B5R0.2 NCCCCS L19142 [1,1,0,0,0,0|1,1,0]=4 247 B5R0.2 [N-]=[N+]=NCCO P41031 [1,1,0,0,0,0|2,0,0]=4 248 B7R0.2 CC[C@@H](N)CC(=O)O M23217 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.2 CC[C@H](N)CC(=O)O M23203 [0,2,0,0,0,0|2,0,0]=4 250 B7R0.2 NCC(O)CC(=O)O P35068 [0,2,0,0,0,0|1,0,0]=3 251 B7R0.2 N[C@@H](CO)CC(=O)O Q68983 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.2 N[C@@H](CO)CC(=O)O Q68986 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.2 N[C@H](CO)CC(=O)O Q68987 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.2 N[C@H](CO)CC(=O)O Q68989 [0,2,0,0,0,0|1,0,0]=3 255 B7R0.3 CCCC[C@@H](N)CO P35979 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.3 CCCC[C@H](N)CO P35978 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.3 CCOCC(O)CN L19068 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.3 CSCCC(N)CO P37819 [0,2,0,0,0,0|1,1,0]=4 259 B7R0.5 CC(C)[C@H](N)CCO Q69023 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.5 CCC[C@H](O)C(=O)O P51274 [0,2,0,0,0,0|1,0,1]=4 261 B7R0.5 COC[C@@H](N)C(=O)O P35719 [0,2,0,0,0,0|1,0,1]=4 262 B7R0.5 COC[C@H](N)C(=O)O P38808 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.11 CNCC(C)(C)CO P40852 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.11 COCC(C)(C)CN P36170 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.11 COCC(C)(C)CO O31179 [0,2,0,0,0,0|1,0,0]=3 266 B7R0.13 C[C@@](N)(CO)C(=O)O Q68933 [0,2,0,0,0,0|1,0,1]=4 267 B7R0.13 C[C@](N)(CO)C(=O)O Q68930 [0,2,0,0,0,0|1,0,1]=4 268 B7R0.14 CC(C)(C)C(N)CO P38365 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.14 CC(C)(C)[C@@H](N)CO H-8828 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.14 CC(C)(C)[C@H](N)CO P42613 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.14 CC(C)(O)[C@@H](F)CN P50799 [0,2,0,0,0,0|2,0,0]=4 272 B7R0.14 CC(CO)C(F)(F)F P45619 [0,2,0,0,0,0|2,0,0]=4 273 B7R0.14 NCC(O)C(F)(F)F Q69912 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.15 CCC(CO)C(C)C K16110 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.15 NC[C@@H](CO)C(=O)O Q69031 [0,2,0,0,0,0|1,0,0]=3 276 B7R0.15 NC[C@@H](CO)C(=O)O Q69034 [0,2,0,0,0,0|1,0,0]=3 277 B7R0.15 NC[C@H](CO)C(=O)O Q69035 [0,2,0,0,0,0|1,0,0]=3 278 B7R0.15 NC[C@H](CO)C(=O)O Q69038 [0,2,0,0,0,0|1,0,0]=3 279 B7R0.16 CC(C)[C@@H](O)C(=O)O P40530 [0,2,0,0,0,0|1,0,1]=4 280 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O P39382 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O Q70089 [0,2,0,0,0,0|1,0,1]=4 282 B5R1.2 BrC1CNC1 D-2507 [1,0,0,1,0,0|2,0,0]=4 283 B5R1.2 BrC1CNC1 P39525 [1,0,0,1,0,0|2,0,0]=4 284 B5R1.2 BrC1COC1 C-2448 [1,0,0,1,0,0|1,0,0]=3 285 B5R1.2 C=C1COC1 Q53034 [1,0,0,1,0,0|1,0,1]=4 286 B5R1.2 CC1CCN1 M22690 [1,0,0,1,0,0|2,0,0]=4 287 B5R1.2 CC1CCN1 P44577 [1,0,0,1,0,0|2,0,0]=4 288 B5R1.2 CC1CCO1 Q53239 [1,0,0,1,0,0|1,0,0]=3 289 B5R1.2 CC1CNC1 C-2879 [1,0,0,1,0,0|2,0,0]=4 290 B5R1.2 C[C@@H]1CCN1 P45172 [1,0,0,1,0,0|2,0,0]=4 291 B5R1.2 C[C@@H]1CCO1 Q53238 [1,0,0,1,0,0|1,0,0]=3 292 B5R1.2 C[C@H]1CCN1 P44797 [1,0,0,1,0,0|2,0,0]=4 293 B5R1.2 C[C@H]1CCO1 Q53237 [1,0,0,1,0,0|1,0,0]=3 294 B5R1.2 ClC1CNC1 G-7722 [1,0,0,1,0,0|2,0,0]=4 295 B5R1.2 ClC1COC1 L21610 [1,0,0,1,0,0|1,0,0]=3 296 B5R1.2 FC1CNC1 A-433 [1,0,0,1,0,0|2,0,0]=4 297 B5R1.2 FC1CNC1 P45315 [1,0,0,1,0,0|2,0,0]=4 298 B5R1.2 IC1CCC1 L21363 [1,0,0,1,0,0|2,0,0]=4 299 B5R1.2 IC1CNC1 F-4497 [1,0,0,1,0,0|2,0,0]=4 300 B5R1.2 IC1COC1 C-2449 [1,0,0,1,0,0|1,0,0]=3 301 B5R1.2 NC1CCC1 P45382 [1,0,0,1,0,0|2,0,0]=4 302 B5R1.2 NC1CNC1 L13523 [1,0,0,1,0,0|2,0,0]=4 303 B5R1.2 NC1COC1 C-2472 [1,0,0,1,0,0|1,0,0]=3 304 B5R1.2 NC1COC1 O31926 [1,0,0,1,0,0|1,0,0]=3 305 B5R1.2 NC1CSC1 G-6637 [1,0,0,1,0,0|1,1,0]=4 306 B5R1.2 NC1CSC1 Q58806 [1,0,0,1,0,0|1,1,0]=4 307 B5R1.2 NC1CSC1 S72763 [1,0,0,1,0,0|1,1,0]=4 308 B5R1.2 O=C1COC1 A-880 [1,0,0,1,0,0|0,0,2]=4 309 B5R1.2 OC1CNC1 A-407 [1,0,0,1,0,0|1,0,0]=3 310 B5R1.2 OC1CNC1 O28030 [1,0,0,1,0,0|1,0,0]=3 311 B5R1.2 OC1COC1 B-1102 [1,0,0,1,0,0|0,0,0]=2 312 B5R1.2 OC1CSC1 L21497 [1,0,0,1,0,0|0,1,0]=3 313 B5R1.2 SC1CNC1 G-7240 [1,0,0,1,0,0|1,1,0]=4 314 B5R1.2 SC1COC1 G-6845 [1,0,0,1,0,0|0,1,0]=3 315 B5R1.3 ClCC1CS1 H-8564 [1,0,0,1,0,0|1,1,0]=4 316 B5R1.3 ICC1CC1 P38738 [1,0,0,1,0,0|2,0,0]=4 317 B5R1.3 SCC1CC1 F-4776 [1,0,0,1,0,0|1,1,0]=4 318 B5R1.4 NC1CC1F O33119 [1,0,0,1,0,0|2,0,0]=4 319 B5R1.4 N[C@@H]1C[C@H]1N Q54346 [1,0,0,1,0,0|2,0,0]=4 320 B5R1.4 N[C@H]1C[C@@H]1F Q52395 [1,0,0,1,0,0|2,0,0]=4 321 B5R1.5 CC1(Br)CC1 L14741 [1,0,0,1,0,0|2,0,0]=4 322 B5R1.5 CC1(N)CC1 F-4521 [1,0,0,1,0,0|2,0,0]=4 323 B5R1.5 CC1(O)CC1 F-4583 [1,0,0,1,0,0|1,0,0]=3 324 B5R1.1 C1CSCO1 P51538 [1,0,0,1,0,0|2,0,0]=4 325 B7R1.1 BrCC1CCOC1 C-3388 [0,1,0,1,0,0|2,0,0]=4 326 B7R1.1 C#CC1CCOC1 G-7177 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.1 CNC1CCOC1 I-9659 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.1 CN[C@@H]1CCOC1 L13930 [0,1,0,1,0,0|2,0,0]=4 329 B7R1.1 CN[C@H]1CCOC1 L13929 [0,1,0,1,0,0|2,0,0]=4 330 B7R1.1 COC1CCNC1 C-2248 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.1 CO[C@@H]1CCNC1 C-2249 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.1 CO[C@H]1CCNC1 C-2250 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.1 ICC1CCOC1 I-9304 [0,1,0,1,0,0|2,0,0]=4 334 B7R1.1 N#CC1CCOC1 I-9148 [0,1,0,1,0,0|2,0,0]=4 335 B7R1.1 N#C[C@@H]1CCOC1 G-6696 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.1 N#C[C@H]1CCOC1 I-9839 [0,1,0,1,0,0|2,0,0]=4 337 B7R1.1 NCC1CCOC1 C-3659 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.1 NCC1CCOC1 G-6767 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.1 NC[C@@H]1CCOC1 C-2790 [0,1,0,1,0,0|2,0,0]=4 340 B7R1.1 NC[C@@H]1CCOC1 G-5015 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.1 NC[C@H]1CCOC1 C-2789 [0,1,0,1,0,0|2,0,0]=4 342 B7R1.1 NC[C@H]1CCOC1 G-5014 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.1 OCC1CC=CC1 G-6600 [0,1,0,1,0,0|2,0,0]=4 344 B7R1.1 OCC1CCNC1 C-2924 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.1 OCC1CCNC1 L13610 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.1 OCC1CCOC1 C-3387 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.1 OCC1OCCO1 O33317 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.1 OC[C@@H]1CCCO1 O32723 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.1 OC[C@@H]1CCNC1 G-6083 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.1 OC[C@@H]1CCNC1 L13662 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.1 OC[C@@H]1CCOC1 C-2787 [0,1,0,1,0,0|1,0,0]=3 352 B7R1.1 OC[C@H]1CCNC1 G-6082 [0,1,0,1,0,0|2,0,0]=4 353 B7R1.1 OC[C@H]1CCNC1 L14041 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.1 OC[C@H]1CCOC1 C-2788 [0,1,0,1,0,0|1,0,0]=3 355 B7R1.2 CC1CC(O)CN1 Q59204 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.2 CC1CC(O)CN1 Q59205 [0,1,0,1,0,0|2,0,0]=4 357 B7R1.2 CN1CCC(O)C1 C-3294 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.2 CN1CC[C@@H](O)C1 C-3296 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.2 CN1CC[C@H](O)C1 C-3295 [0,1,0,1,0,0|2,0,0]=4 360 B7R1.2 C[C@@H]1C[C@@H](O)CN1 Q56025 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.2 C[C@@H]1C[C@H](O)CN1 L14502 [0,1,0,1,0,0|2,0,0]=4 362 B7R1.2 C[C@H]1C[C@@H](O)CN1 Q56026 [0,1,0,1,0,0|2,0,0]=4 363 B7R1.2 C[C@H]1C[C@H](O)CN1 L13861 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.2 NC1CCC(O)C1 G-5810 [0,1,0,1,0,0|2,0,0]=4 365 B7R1.2 N[C@@H]1CC[C@@H](O)C1 G-6580 [0,1,0,1,0,0|2,0,0]=4 366 B7R1.2 N[C@@H]1CC[C@@H](O)C1 L13346 [0,1,0,1,0,0|2,0,0]=4 367 B7R1.2 N[C@@H]1CC[C@@H](O)C1 Q57092 [0,1,0,1,0,0|2,0,0]=4 368 B7R1.2 N[C@@H]1CC[C@H](O)C1 L13208 [0,1,0,1,0,0|2,0,0]=4 369 B7R1.2 N[C@@H]1CC[C@H](O)C1 Q57094 [0,1,0,1,0,0|2,0,0]=4 370 B7R1.2 N[C@H]1CC[C@@H](O)C1 G-6579 [0,1,0,1,0,0|2,0,0]=4 371 B7R1.2 N[C@H]1CC[C@@H](O)C1 K10902 [0,1,0,1,0,0|2,0,0]=4 372 B7R1.2 N[C@H]1CC[C@@H](O)C1 L21276 [0,1,0,1,0,0|2,0,0]=4 373 B7R1.2 N[C@H]1CC[C@H](O)C1 I-9981 [0,1,0,1,0,0|2,0,0]=4 374 B7R1.2 N[C@H]1CC[C@H](O)C1 Q57093 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.2 O=C1CC(O)CN1 P39299 [0,1,0,1,0,0|1,0,1]=4 376 B7R1.2 O=C1CCC(O)C1 H-8145 [0,1,0,1,0,0|1,0,1]=4 377 B7R1.2 O=C1C[C@@H](O)CN1 M22799 [0,1,0,1,0,0|1,0,1]=4 378 B7R1.2 OC1CCC(F)C1 Q55723 [0,1,0,1,0,0|2,0,0]=4 379 B7R1.2 OC1CCC(O)C1 L14091 [0,1,0,1,0,0|1,0,0]=3 380 B7R1.2 O[C@@H]1C=C[C@H](O)C1 Q54369 [0,1,0,1,0,0|1,0,1]=4 381 B7R1.2 O[C@@H]1CC[C@@H](O)C1 O33251 [0,1,0,1,0,0|1,0,0]=3 382 B7R1.2 O[C@H]1CC[C@@H](O)C1 L14976 [0,1,0,1,0,0|1,0,0]=3 383 B7R1.2 O[C@H]1CC[C@H](O)C1 Q57036 [0,1,0,1,0,0|1,0,0]=3 384 B7R1.3 BrC1CCCOC1 O33555 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.3 BrC1CCOCC1 C-3420 [0,1,0,1,0,0|2,0,0]=4 386 B7R1.3 CC1COCCN1 B-1060 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.3 CC1COCCN1 O28936 [0,1,0,1,0,0|2,0,0]=4 388 B7R1.3 C[C@@H]1COCCN1 B-1058 [0,1,0,1,0,0|2,0,0]=4 389 B7R1.3 C[C@@H]1COCCN1 P34848 [0,1,0,1,0,0|2,0,0]=4 390 B7R1.3 C[C@H]1COCCN1 B-1059 [0,1,0,1,0,0|2,0,0]=4 391 B7R1.3 C[C@H]1COCCN1 P42980 [0,1,0,1,0,0|2,0,0]=4 392 B7R1.3 ClC1CCCOC1 Q57646 [0,1,0,1,0,0|2,0,0]=4 393 B7R1.3 IC1CCOCC1 C-3266 [0,1,0,1,0,0|2,0,0]=4 394 B7R1.3 NC1CCCOC1 I-9177 [0,1,0,1,0,0|2,0,0]=4 395 B7R1.3 NC1CCCOC1 Q56350 [0,1,0,1,0,0|2,0,0]=4 396 B7R1.3 NC1CCOCC1 B-1768 [0,1,0,1,0,0|2,0,0]=4 397 B7R1.3 NC1CCOCC1 G-5110 [0,1,0,1,0,0|2,0,0]=4 398 B7R1.3 N[C@@H]1CCCOC1 I-9746 [0,1,0,1,0,0|2,0,0]=4 399 B7R1.3 OC1C=CCOC1 Q63933 [0,1,0,1,0,0|1,0,1]=4 400 B7R1.3 OC1CCCOC1 G-6220 [0,1,0,1,0,0|1,0,0]=3 401 B7R1.3 OC1CCNCC1 Q52555 [0,1,0,1,0,0|2,0,0]=4 402 B7R1.3 OC1CCOCC1 B-1769 [0,1,0,1,0,0|1,0,0]=3 403 B7R1.3 OC1CCSCC1 Q69934 [0,1,0,1,0,0|1,1,0]=4 404 B7R1.3 O[C@@H]1C=CCOC1 Q63935 [0,1,0,1,0,0|1,0,1]=4 405 B7R1.3 O[C@@H]1CCCNC1 K12060 [0,1,0,1,0,0|2,0,0]=4 406 B7R1.3 O[C@@H]1CCCOC1 P44487 [0,1,0,1,0,0|1,0,0]=3 407 B7R1.3 O[C@H]1C=CCOC1 Q63934 [0,1,0,1,0,0|1,0,1]=4 408 B7R1.3 O[C@H]1CCCNC1 K12075 [0,1,0,1,0,0|2,0,0]=4 409 B7R1.3 O[C@H]1CCCNC1 L13549 [0,1,0,1,0,0|2,0,0]=4 410 B7R1.3 O[C@H]1CCCOC1 P51230 [0,1,0,1,0,0|1,0,0]=3 411 B7R1.3 SC1CCCOC1 Q57701 [0,1,0,1,0,0|1,1,0]=4 412 B7R1.4 CC1CNCC1O Q59312 [0,1,0,1,0,0|2,0,0]=4 413 B7R1.4 C[C@@H]1CNC[C@@H]1O L22286 [0,1,0,1,0,0|2,0,0]=4 414 B7R1.4 C[C@@H]1CNC[C@@H]1O Q55495 [0,1,0,1,0,0|2,0,0]=4 415 B7R1.4 C[C@@H]1CNC[C@H]1O L22285 [0,1,0,1,0,0|2,0,0]=4 416 B7R1.4 C[C@@H]1CNC[C@H]1O Q55494 [0,1,0,1,0,0|2,0,0]=4 417 B7R1.4 C[C@@H]1COC[C@H]1N F-4262 [0,1,0,1,0,0|2,0,0]=4 418 B7R1.4 C[C@@H]1NCC[C@@H]1O Q64145 [0,1,0,1,0,0|2,0,0]=4 419 B7R1.4 C[C@@H]1NCC[C@H]1O Q64143 [0,1,0,1,0,0|2,0,0]=4 420 B7R1.4 C[C@H]1COC[C@@H]1N L13875 [0,1,0,1,0,0|2,0,0]=4 421 B7R1.4 C[C@H]1NCC[C@@H]1O Q64142 [0,1,0,1,0,0|2,0,0]=4 422 B7R1.4 C[C@H]1NCC[C@H]1O Q64144 [0,1,0,1,0,0|2,0,0]=4 423 B7R1.4 NC1CCCC1O F-4442 [0,1,0,1,0,0|2,0,0]=4 424 B7R1.4 N[C@@H]1CCC[C@@H]1O F-4443 [0,1,0,1,0,0|2,0,0]=4 425 B7R1.4 N[C@@H]1CCC[C@@H]1O F-4445 [0,1,0,1,0,0|2,0,0]=4 426 B7R1.4 N[C@@H]1CCC[C@H]1O F-4450 [0,1,0,1,0,0|2,0,0]=4 427 B7R1.4 N[C@@H]1CCC[C@H]1O I-9382 [0,1,0,1,0,0|2,0,0]=4 428 B7R1.4 N[C@@H]1COC[C@@H]1N G-7625 [0,1,0,1,0,0|2,0,0]=4 429 B7R1.4 N[C@@H]1COC[C@@H]1N L14037 [0,1,0,1,0,0|2,0,0]=4 430 B7R1.4 N[C@@H]1COC[C@H]1N G-7624 [0,1,0,1,0,0|2,0,0]=4 431 B7R1.4 N[C@@H]1COC[C@H]1O H-8080 [0,1,0,1,0,0|1,0,0]=3 432 B7R1.4 N[C@H]1CCC[C@@H]1O F-4444 [0,1,0,1,0,0|2,0,0]=4 433 B7R1.4 N[C@H]1CCC[C@@H]1O F-4447 [0,1,0,1,0,0|2,0,0]=4 434 B7R1.4 N[C@H]1CCC[C@@H]1O F-4448 [0,1,0,1,0,0|2,0,0]=4 435 B7R1.4 N[C@H]1CCC[C@H]1O F-4446 [0,1,0,1,0,0|2,0,0]=4 436 B7R1.4 N[C@H]1CCC[C@H]1O F-4449 [0,1,0,1,0,0|2,0,0]=4 437 B7R1.4 N[C@H]1CCC[C@H]1O Q52258 [0,1,0,1,0,0|2,0,0]=4 438 B7R1.4 N[C@H]1COC[C@@H]1N G-6892 [0,1,0,1,0,0|2,0,0]=4 439 B7R1.4 N[C@H]1COC[C@@H]1N G-7623 [0,1,0,1,0,0|2,0,0]=4 440 B7R1.4 N[C@H]1COC[C@@H]1O F-4615 [0,1,0,1,0,0|1,0,0]=3 441 B7R1.4 N[C@H]1COC[C@@H]1O H-8081 [0,1,0,1,0,0|1,0,0]=3 442 B7R1.4 N[C@H]1COC[C@H]1O L22268 [0,1,0,1,0,0|1,0,0]=3 443 B7R1.4 N[C@H]1COC[C@H]1O P45710 [0,1,0,1,0,0|1,0,0]=3 444 B7R1.4 OC1CCCC1F L19027 [0,1,0,1,0,0|2,0,0]=4 445 B7R1.4 O[C@@H]1CCC[C@H]1F Q62078 [0,1,0,1,0,0|2,0,0]=4 446 B7R1.4 O[C@@H]1CNC[C@@H]1F P47689 [0,1,0,1,0,0|2,0,0]=4 447 B7R1.4 O[C@@H]1CNC[C@H]1F L22087 [0,1,0,1,0,0|2,0,0]=4 448 B7R1.4 O[C@@H]1CNC[C@H]1O I-9041 [0,1,0,1,0,0|1,0,0]=3 449 B7R1.4 O[C@H]1CCC[C@@H]1O Q61543 [0,1,0,1,0,0|1,0,0]=3 450 B7R1.4 O[C@H]1CNC[C@@H]1F G-6498 [0,1,0,1,0,0|2,0,0]=4 451 B7R1.4 O[C@H]1CNC[C@@H]1F L18425 [0,1,0,1,0,0|2,0,0]=4 452 B7R1.4 O[C@H]1CNC[C@@H]1O G-7319 [0,1,0,1,0,0|1,0,0]=3 453 B7R1.4 O[C@H]1CNC[C@@H]1O I-9326 [0,1,0,1,0,0|1,0,0]=3 454 B7R1.4 O[C@H]1CNC[C@@H]1O O33609 [0,1,0,1,0,0|1,0,0]=3 455 B7R1.4 O[C@H]1CNC[C@H]1F L14907 [0,1,0,1,0,0|2,0,0]=4 456 B7R1.4 O[C@H]1CNC[C@H]1F Q64937 [0,1,0,1,0,0|2,0,0]=4 457 B7R1.4 O[C@H]1CNC[C@H]1O G-6497 [0,1,0,1,0,0|1,0,0]=3 458 B7R1.4 O[C@H]1CNC[C@H]1O H-8791 [0,1,0,1,0,0|1,0,0]=3 459 B7R1.4 O[C@H]1COC[C@H]1O G-7040 [0,1,0,1,0,0|0,0,0]=2 460 B7R1.6 BrCCC1CCO1 Q56185 [0,1,0,1,0,0|2,0,0]=4 461 B7R1.6 BrCCC1COC1 Q62635 [0,1,0,1,0,0|2,0,0]=4 462 B7R1.6 CCNC1COC1 G-6617 [0,1,0,1,0,0|2,0,0]=4 463 B7R1.6 CNCC1CCO1 Q55851 [0,1,0,1,0,0|2,0,0]=4 464 B7R1.6 CNCC1COC1 G-7362 [0,1,0,1,0,0|2,0,0]=4 465 B7R1.6 COCC1CCN1 I-9954 [0,1,0,1,0,0|2,0,0]=4 466 B7R1.6 COCC1CCN1 Q56488 [0,1,0,1,0,0|2,0,0]=4 467 B7R1.6 COCC1CCN1 Q56489 [0,1,0,1,0,0|2,0,0]=4 468 B7R1.6 COCC1CNC1 C-2240 [0,1,0,1,0,0|2,0,0]=4 469 B7R1.6 COCC1CNC1 L13685 [0,1,0,1,0,0|2,0,0]=4 470 B7R1.6 COC[C@@H]1CCN1 G-6501 [0,1,0,1,0,0|2,0,0]=4 471 B7R1.6 COC[C@@H]1CCN1 L13813 [0,1,0,1,0,0|2,0,0]=4 472 B7R1.6 COC[C@H]1CCN1 G-7976 [0,1,0,1,0,0|2,0,0]=4 473 B7R1.6 ICCC1CCO1 Q56184 [0,1,0,1,0,0|2,0,0]=4 474 B7R1.6 ICCC1COC1 Q62634 [0,1,0,1,0,0|2,0,0]=4 475 B7R1.6 N#CCC1COC1 M23104 [0,1,0,1,0,0|2,0,0]=4 476 B7R1.6 NCCC1CCO1 O32973 [0,1,0,1,0,0|2,0,0]=4 477 B7R1.6 NCCC1COC1 P49100 [0,1,0,1,0,0|2,0,0]=4 478 B7R1.6 NCC[C@@H]1CCO1 Q56188 [0,1,0,1,0,0|2,0,0]=4 479 B7R1.6 NCC[C@H]1CCO1 Q56187 [0,1,0,1,0,0|2,0,0]=4 480 B7R1.6 O=CCC1CCO1 Q56186 [0,1,0,1,0,0|1,0,1]=4 481 B7R1.6 OCCC1CCC1 P34706 [0,1,0,1,0,0|2,0,0]=4 482 B7R1.6 OCCC1CCO1 F-4763 [0,1,0,1,0,0|1,0,0]=3 483 B7R1.6 OCCC1CNC1 L21357 [0,1,0,1,0,0|2,0,0]=4 484 B7R1.6 OCCC1CNC1 P44027 [0,1,0,1,0,0|2,0,0]=4 485 B7R1.6 OCCC1COC1 G-5285 [0,1,0,1,0,0|1,0,0]=3 486 B7R1.6 OCCC1CSC1 Q58815 [0,1,0,1,0,0|1,1,0]=4 487 B7R1.6 OCC[C@@H]1CCO1 Q56146 [0,1,0,1,0,0|1,0,0]=3 488 B7R1.6 OCC[C@H]1CCO1 Q56145 [0,1,0,1,0,0|1,0,0]=3 489 B7R1.8 CC1CCC1CO P48346 [0,1,0,1,0,0|2,0,0]=4 490 B7R1.8 CC1OCC1CO Q56093 [0,1,0,1,0,0|1,0,0]=3 491 B7R1.8 CN1CCC1CO P47720 [0,1,0,1,0,0|2,0,0]=4 492 B7R1.8 CN1CC[C@@H]1CO P46629 [0,1,0,1,0,0|2,0,0]=4 493 B7R1.8 CN1CC[C@H]1CO P44139 [0,1,0,1,0,0|2,0,0]=4 494 B7R1.8 CO[C@@H]1CC[C@@H]1N P50889 [0,1,0,1,0,0|2,0,0]=4 495 B7R1.8 CO[C@@H]1CC[C@@H]1N P50890 [0,1,0,1,0,0|2,0,0]=4 496 B7R1.8 CO[C@@H]1CC[C@H]1N P46967 [0,1,0,1,0,0|2,0,0]=4 497 B7R1.8 CO[C@@H]1CC[C@H]1N P50886 [0,1,0,1,0,0|2,0,0]=4 498 B7R1.8 CO[C@H]1CC[C@@H]1N P50517 [0,1,0,1,0,0|2,0,0]=4 499 B7R1.8 CO[C@H]1CC[C@H]1N P50488 [0,1,0,1,0,0|2,0,0]=4 500 B7R1.8 O=C1CCC1CO L18510 [0,1,0,1,0,0|1,0,1]=4 501 B7R1.8 OCC1CCC1F P47249 [0,1,0,1,0,0|2,0,0]=4 502 B7R1.8 OCC1CCC1O P50851 [0,1,0,1,0,0|1,0,0]=3 503 B7R1.8 OC[C@@H]1CC[C@H]1O P50820 [0,1,0,1,0,0|1,0,0]=3 504 B7R1.8 OC[C@H]1CC[C@H]1O P48230 [0,1,0,1,0,0|1,0,0]=3 505 B7R1.9 OC[C@H]1C[C@H]1CO L22279 [0,1,0,1,0,0|1,0,0]=3 506 B7R1.10 C=C1CC(CO)C1 P49896 [0,1,0,1,0,0|2,0,0]=4 507 B7R1.10 CN1CC(CO)C1 L14119 [0,1,0,1,0,0|2,0,0]=4 508 B7R1.10 CN1CC(CO)C1 P45968 [0,1,0,1,0,0|2,0,0]=4 509 B7R1.10 NC1CC(CO)C1 C-3529 [0,1,0,1,0,0|2,0,0]=4 510 B7R1.10 NC1CC(CO)C1 P44453 [0,1,0,1,0,0|2,0,0]=4 511 B7R1.10 NCC1CC(O)C1 G-5291 [0,1,0,1,0,0|2,0,0]=4 512 B7R1.10 NCC1CC(O)C1 P47397 [0,1,0,1,0,0|2,0,0]=4 513 B7R1.10 NC[C@H]1C[C@@H](O)C1 C-2431 [0,1,0,1,0,0|2,0,0]=4 514 B7R1.10 NC[C@H]1C[C@@H](O)C1 P44178 [0,1,0,1,0,0|2,0,0]=4 515 B7R1.10 NC[C@H]1C[C@H](O)C1 C-2432 [0,1,0,1,0,0|2,0,0]=4 516 B7R1.10 NC[C@H]1C[C@H](O)C1 C-2432-01 [0,1,0,1,0,0|2,0,0]=4 517 B7R1.10 N[C@H]1C[C@@H](CO)C1 C-3635 [0,1,0,1,0,0|2,0,0]=4 518 B7R1.10 N[C@H]1C[C@@H](CO)C1 P48253 [0,1,0,1,0,0|2,0,0]=4 519 B7R1.10 N[C@H]1C[C@H](CO)C1 C-3636 [0,1,0,1,0,0|2,0,0]=4 520 B7R1.10 N[C@H]1C[C@H](CO)C1 P49246 [0,1,0,1,0,0|2,0,0]=4 521 B7R1.10 O=C1CC(CBr)O1 Q57248 [0,1,0,1,0,0|1,0,1]=4 522 B7R1.10 O=C1CC(CO)C1 D-2565 [0,1,0,1,0,0|1,0,1]=4 523 B7R1.10 O=C1CC(CO)N1 P45245 [0,1,0,1,0,0|1,0,1]=4 524 B7R1.10 O=C1C[C@H](CO)N1 Q53600 [0,1,0,1,0,0|1,0,1]=4 525 B7R1.10 OC1CC(CBr)C1 P47356 [0,1,0,1,0,0|2,0,0]=4 526 B7R1.10 OC1CC(CF)C1 P47254 [0,1,0,1,0,0|2,0,0]=4 527 B7R1.10 OCC1CC(Cl)C1 I-9035 [0,1,0,1,0,0|2,0,0]=4 528 B7R1.10 OCC1CC(F)C1 O33399 [0,1,0,1,0,0|2,0,0]=4 529 B7R1.10 OCC1CC(O)C1 P49195 [0,1,0,1,0,0|1,0,0]=3 530 B7R1.10 O[C@H]1C[C@@H](CBr)C1 P46704 [0,1,0,1,0,0|2,0,0]=4 531 B7R1.10 O[C@H]1C[C@@H](CF)C1 P46123 [0,1,0,1,0,0|2,0,0]=4 532 B7R1.10 O[C@H]1C[C@H](CBr)C1 P46014 [0,1,0,1,0,0|2,0,0]=4 533 B7R1.21 CC1(CCO)CC1 L14283 [0,1,0,1,0,0|2,0,0]=4 534 B7R1.21 OCCC1(O)CC1 O33441 [0,1,0,1,0,0|1,0,0]=3 535 B7R1.22 CCC(O)C1CC1 L14172 [0,1,0,1,0,0|2,0,0]=4 536 B7R1.22 NC(CO)C1CC1 P36106 [0,1,0,1,0,0|2,0,0]=4 537 B7R1.22 NCC(O)C1CC1 P37544 [0,1,0,1,0,0|2,0,0]=4 538 B7R1.22 N[C@@H](CO)C1CC1 P41862 [0,1,0,1,0,0|2,0,0]=4 539 B7R1.22 N[C@H](CO)C1CC1 P42349 [0,1,0,1,0,0|2,0,0]=4 540 B7R1.25 C#CC1(O)COC1 G-7359 [0,1,0,1,0,0|1,0,1]=4 541 B7R1.25 C=CC1(O)COC1 L13683 [0,1,0,1,0,0|1,0,1]=4 542 B7R1.25 CC1(CBr)CCO1 Q54729 [0,1,0,1,0,0|2,0,0]=4 543 B7R1.25 CC1(CBr)COC1 C-3487 [0,1,0,1,0,0|2,0,0]=4 544 B7R1.25 CC1(CI)CCO1 Q55856 [0,1,0,1,0,0|2,0,0]=4 545 B7R1.25 CC1(CI)COC1 G-5286 [0,1,0,1,0,0|2,0,0]=4 546 B7R1.25 CC1(CN)CCO1 Q55436 [0,1,0,1,0,0|2,0,0]=4 547 B7R1.25 CC1(CN)COC1 C-2245 [0,1,0,1,0,0|2,0,0]=4 548 B7R1.25 CC1(CO)CCC1 P38399 [0,1,0,1,0,0|2,0,0]=4 549 B7R1.25 CC1(CO)CCN1 P48829 [0,1,0,1,0,0|2,0,0]=4 550 B7R1.25 CC1(CO)CCN1 P50194 [0,1,0,1,0,0|2,0,0]=4 551 B7R1.25 CC1(CO)CCN1 P50195 [0,1,0,1,0,0|2,0,0]=4 552 B7R1.25 CC1(CO)CCO1 Q62788 [0,1,0,1,0,0|1,0,0]=3 553 B7R1.25 CC1(CO)CNC1 L21441 [0,1,0,1,0,0|2,0,0]=4 554 B7R1.25 CC1(CO)CNC1 P48076 [0,1,0,1,0,0|2,0,0]=4 555 B7R1.25 CC1(CS)COC1 Q51971 [0,1,0,1,0,0|1,1,0]=4 556 B7R1.25 CCC1(N)COC1 G-5819 [0,1,0,1,0,0|2,0,0]=4 557 B7R1.25 CCC1(O)CNC1 D-2504 [0,1,0,1,0,0|2,0,0]=4 558 B7R1.25 CCC1(O)CNC1 P48641 [0,1,0,1,0,0|2,0,0]=4 559 B7R1.25 FC1(CBr)COC1 G-6300 [0,1,0,1,0,0|2,0,0]=4 560 B7R1.25 FC1(CI)COC1 G-7918 [0,1,0,1,0,0|2,0,0]=4 561 B7R1.25 N#CC1(O)COC1 Q56222 [0,1,0,1,0,0|1,0,1]=4 562 B7R1.25 NC1(CF)COC1 O33368 [0,1,0,1,0,0|2,0,0]=4 563 B7R1.25 NC1(CF)COC1 Q64300 [0,1,0,1,0,0|2,0,0]=4 564 B7R1.25 NC1(CF)COC1 Q64301 [0,1,0,1,0,0|2,0,0]=4 565 B7R1.25 NC1(CO)CCC1 L13691 [0,1,0,1,0,0|2,0,0]=4 566 B7R1.25 NC1(CO)CCC1 P47084 [0,1,0,1,0,0|2,0,0]=4 567 B7R1.25 NC1(CO)COC1 G-5980 [0,1,0,1,0,0|1,0,0]=3 568 B7R1.25 NCC1(F)COC1 G-6299 [0,1,0,1,0,0|2,0,0]=4 569 B7R1.25 NCC1(N)COC1 G-6639 [0,1,0,1,0,0|2,0,0]=4 570 B7R1.25 NCC1(O)CCC1 L14902 [0,1,0,1,0,0|2,0,0]=4 571 B7R1.25 NCC1(O)COC1 G-6435 [0,1,0,1,0,0|1,0,0]=3 572 B7R1.25 OC1(CF)CNC1 P50832 [0,1,0,1,0,0|2,0,0]=4 573 B7R1.25 OC1(CF)COC1 Q55859 [0,1,0,1,0,0|1,0,0]=3 574 B7R1.25 OCC1(F)CCC1 P48894 [0,1,0,1,0,0|2,0,0]=4 575 B7R1.25 OCC1(F)CNC1 G-7354 [0,1,0,1,0,0|2,0,0]=4 576 B7R1.25 OCC1(F)CNC1 P47031 [0,1,0,1,0,0|2,0,0]=4 577 B7R1.25 OCC1(F)COC1 G-6298 [0,1,0,1,0,0|1,0,0]=3 578 B7R1.25 OCC1(O)CNC1 L14410 [0,1,0,1,0,0|1,0,0]=3 579 B7R1.25 OCC1(O)CNC1 P44803 [0,1,0,1,0,0|1,0,0]=3 580 B7R1.25 OCC1(O)CNC1 P44804 [0,1,0,1,0,0|1,0,0]=3 581 B7R1.25 OCC1(O)COC1 L13940 [0,1,0,1,0,0|0,0,0]=2 582 B7R1.17 CC1(C)CCC1O O32944 [0,1,0,1,0,0|2,0,0]=4 583 B7R1.17 CC1(C)NCC1O K13397 [0,1,0,1,0,0|2,0,0]=4 584 B7R1.17 CC1(C)NCC1O P47335 [0,1,0,1,0,0|2,0,0]=4 585 B7R1.17 CC1(C)OCC1Br Q52792 [0,1,0,1,0,0|2,0,0]=4 586 B7R1.17 CC1(C)OCC1I Q52793 [0,1,0,1,0,0|2,0,0]=4 587 B7R1.17 CC1(C)OCC1N Q52791 [0,1,0,1,0,0|2,0,0]=4 588 B7R1.17 CC1(C)OCC1O Q52790 [0,1,0,1,0,0|1,0,0]=3 589 B7R1.17 OC1CCC1(F)F P46292 [0,1,0,1,0,0|2,0,0]=4 590 B7R1.18 CC(N)C1COC1 L21399 [0,1,0,1,0,0|2,0,0]=4 591 B7R1.18 CC(N)C1COC1 Q52428 [0,1,0,1,0,0|2,0,0]=4 592 B7R1.18 CC(O)C1CCC1 P45236 [0,1,0,1,0,0|2,0,0]=4 593 B7R1.18 CC(O)C1CNC1 L18023 [0,1,0,1,0,0|2,0,0]=4 594 B7R1.18 CC(O)C1CNC1 P43762 [0,1,0,1,0,0|2,0,0]=4 595 B7R1.18 CC(O)C1COC1 P47968 [0,1,0,1,0,0|1,0,0]=3 596 B7R1.18 C[C@@H](O)C1COC1 Q53307 [0,1,0,1,0,0|1,0,0]=3 597 B7R1.18 C[C@H](O)C1CCC1 P47847 [0,1,0,1,0,0|2,0,0]=4 598 B7R1.18 C[C@H](O)C1COC1 Q53308 [0,1,0,1,0,0|1,0,0]=3 599 B7R1.18 O=C(O)C1CCO1 D-2702 [0,1,0,1,0,0|1,0,1]=4 600 B7R1.18 O=C(O)C1COC1 A-970 [0,1,0,1,0,0|1,0,1]=4 601 B7R1.18 O=C(O)[C@@H]1CCO1 Q62698 [0,1,0,1,0,0|1,0,1]=4 602 B7R1.18 O=C(O)[C@H]1CCO1 Q62699 [0,1,0,1,0,0|1,0,1]=4 603 B7R1.19 CC(C)C1(O)CC1 L22368 [0,1,0,1,0,0|2,0,0]=4 604 B7R1.19 O=C(O)C1(O)CC1 I-9870 [0,1,0,1,0,0|1,0,1]=4 605 B7R1.23 CC1(C)CC1CO P35038 [0,1,0,1,0,0|2,0,0]=4 606 B7R1.23 OCC1CC1(F)F P45542 [0,1,0,1,0,0|2,0,0]=4 607 B7R1.23 OC[C@@H]1CC1(F)F Q64118 [0,1,0,1,0,0|2,0,0]=4 608 B7R1.14 CC1(N)CCOC1 F-4690 [0,1,0,1,0,0|2,0,0]=4 609 B7R1.14 CC1(O)CCNC1 D-2556 [0,1,0,1,0,0|2,0,0]=4 610 B7R1.14 CC1(O)CCNC1 O28700 [0,1,0,1,0,0|2,0,0]=4 611 B7R1.14 C[C@@]1(O)CCNC1 H-8070 [0,1,0,1,0,0|2,0,0]=4 612 B7R1.14 C[C@@]1(O)CCNC1 Q52190 [0,1,0,1,0,0|2,0,0]=4 613 B7R1.14 C[C@]1(O)CCNC1 H-8071 [0,1,0,1,0,0|2,0,0]=4 614 B7R1.14 C[C@]1(O)CCNC1 O33042 [0,1,0,1,0,0|2,0,0]=4 615 B7R1.29 C#CC1(CO)CC1 L14751 [0,1,0,1,0,0|2,0,0]=4 616 B7R1.29 COC1(CN)CC1 P47840 [0,1,0,1,0,0|2,0,0]=4 617 B7R1.29 NCC1(CO)CC1 P41383 [0,1,0,1,0,0|2,0,0]=4 618 B7R1.29 NCC1(CO)CC1 P44465 [0,1,0,1,0,0|2,0,0]=4 619 B7R2.13 C1=CC2OC2C1 Q61735 [0,0,0,2,0,0|2,0,0]=4 620 B7R2.13 C1OCC2OC12 I-9100 [0,0,0,2,0,0|1,0,0]=3 621 B7R2.8 OC1C2CC1C2 Q61085 [0,0,0,2,0,0|2,0,0]=4 622 B7R2.16 C1CC2(C1)CO2 Q57662 [0,0,0,2,0,0|2,0,0]=4 623 B7R2.16 C1OCC12CO2 Q56041 [0,0,0,2,0,0|1,0,0]=3 624 B7R2.18 OCC12CC1C2 Q55434 [0,0,0,2,0,0|2,0,0]=4