52103716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 10 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 25 25 26 27 27 28 28 30 30 30 31 31 32 32 33 16 20 18 24 9 12 11 30 29 19 24 24 29 34 11 14 13 15 17 13 16 35 36 37 15 38 39 40 41 21 42 19 22 23 27 28 29 34 25 43 26 44 26 45 46 31 47 32 48 49 50 51 33 52 33 53 54 1 1 1 1 1 1 1 1 1 1 2 1 2 3 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 7 -1 24 29 5 21 3 1 17 10 42 21 29 34 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7.1314 -5.7556 4.8613 3.6519 -3.3895 -5.4633 -3.5565 -0.9556 3.5457 0.8499 2.9387 5.5749 1.5909 2.8047 1.4567 7.0207 -0.5694 -7.1167 -6.7678 6.3354 -1.5462 -8.4009 -7.7402 -4.8446 -9.3444 -9.0205 6.8571 5.1929 -2.9809 2.9567 6.2364 4.5721 5.0937 -1.2189 5.132 5.558 1.0799 3.2247 0.8893 7.4852 7.5957 -0.823 -8.6609 -7.4979 -10.3443 -9.7675 7.7505 4.7712 3.674 2.1461 2.6137 6.6433 3.6819 4.6104 0.0509 -0.5737 1.4953 2.5446 1.5216 -0.3846 0.1595 3.9095 1.2541 0.7449 1.7804 0.4909 1.5257 0.4732 0.2187 0.4422 0.4769 -0.9596 -0.7995 -1.5499 1.3981 -1.3741 -1.0644 -0.2359 -1.6296 -1.4773 -2.6145 -1.7337 0.9727 3.0442 -3.8628 -2.9821 -4.0466 2.785 -0.507 0.7597 1.8946 0.0746 -0.3845 1.4247 -0.2821 -0.5805 -1.4951 -0.9486 -1.9514 -1.6806 -2.497 -0.9152 3.6337 3.7233 2.2327 -4.6924 -3.1248 -5.0186 -0.4674 1.8507 1.0555 -1.2171 -1.3228 -0.7049 0.6032 0.1558 0.7968 0.2904 -0.3435 1.7741 -0.5966 1.6839 1.4308 1.3056 0.0231 0.8651 -0.4793 -0.5238 -0.0967 1.2535 -1.4679 0.4431 0.2554 -1.0883 0.2111 -1.3028 -0.2793 -2.3579 0.167 -1.3467 -0.6118 0.0419 1.6744 2.8372 -1.4801 2.6027 2.1355 1.4399 1.8902 -0.0285 2.3006 -2.5206 0.5345 -1.8508 0.8189 -1.881 -2.9385 -2.0724 -3.0088 0.7378 -1.9523 -0.646 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031B0A2400000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.98 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14764348271124624849 10981352 41 18343862212643407938 11297010 23 17605851432985198684 11408170 108 18413672418727744731 11828532 37 17458642149725212546 12522641 24 17632292410967461658 12539765 74 11674874477136278137 13617811 41 18260832605251964268 13782708 43 18200030634263866928 14344974 52 8286199441152928651 14347332 77 18339084778838874628 15328684 2 16558764372785665474 15352257 5 18343584035932678638 15475509 35 18060415786304768018 15510800 12 18187090563822033379 16728433 281 14997660146667767303 17324776 126 17541937590857379490 19301679 30 18341894052612369016 2026 5 18265894666381837890 21315759 40 18131636711954422649 21362857 166 17749667394952899058 3711267 37 11891599180461053863 504579 68 16587744239829510119 9831232 110 18334576819613899007 9962374 69 18338230573988329502 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.85 28.75 3.97 1.67 47.29 1.18 -0.01 25.59 0.35 -7.53 -1.5 -0.3 -0.35 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1436.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 6 168 120 142 22 165 115 89 73 32 144 141 9 133 178 150 109 146 48 79 108 92 156 145 97 61 116 183 1 158 95 40 110 91 173 135 26 71 54 94 25 118 102 140 152 138 130 136 23 161 84 81 80 5 64 3 90 149 85 177 119 175 44 147 33 159 103 160 45 38 75 43 41 184 4 67 124 69 27 78 10 107 104 77 157 151 154 101 31 96 63 155 36 180 42 7 172 137 50 17 132 60 14 163 83 105 70 123 112 179 169 59 66 166 37 126 171 21 125 143 65 131 76 87 176 164 20 117 57 129 56 121 113 12 88 170 174 58 122 46 49 128 8 55 111 74 39 167 162 153 114 93 127 53 134 2 28 13 18 86 47 106 72 181 51 15 100 24 68 98 148 11 30 29 62 19 34 52 99 182 16 139 35 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.33 10 0.03 11 0.08 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 0.23 17 -0.18 18 0.04 19 0.23 2 -0.08 20 0.1 21 0.08 22 -0.15 23 -0.15 24 0.5 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.49 37 0.15 38 0.15 39 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.86 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.58 8 -0.56 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 8 acceptor 3 6 7 24 cation 5 2 6 18 19 24 rings 6 18 19 22 23 25 26 rings 6 20 27 28 31 32 33 rings 6 9 10 11 13 14 15 rings 34 0 0 0 2 1 1 0 1 1