69706233 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 8 7 7 7 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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 23 24 24 24 14 7 8 32 9 18 14 15 36 6 7 25 26 9 10 27 28 10 29 30 11 31 12 13 14 33 34 16 35 17 19 18 37 21 23 38 20 39 22 24 22 40 41 42 43 44 45 46 47 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 0.1148 -1.1441 -4.0732 1.2041 -2.5259 -2.2011 -1.4636 -0.571 -2.9124 -1.2898 -2.3982 -1.1121 -3.1219 0.1284 2.5146 -4.3206 3.4909 -4.7489 2.8246 4.1109 4.7771 5.0872 3.1874 4.4428 -3.5005 -2.6214 -0.5579 -1.848 0.4797 -0.5868 -1.0387 -0.4797 -1.096 -1.0338 -2.7645 1.0382 -4.9011 -5.6772 2.1215 5.5499 6.0939 2.393 2.8844 4.0613 4.5017 3.6799 5.4026 1.8486 -3.7348 0.2811 0.4306 -2.2747 -1.1238 -3.3805 -2.5913 0.1617 -1.2903 1.1419 0.9761 2.3207 1.1514 0.3443 2.4809 -0.4247 1.4408 1.0405 0.9681 -0.4973 0.1992 -1.181 1.7124 -2.6898 -1.9182 -3.0622 -4.2638 -2.4625 -2.8197 -0.4674 -4.5078 0.0025 1.7183 3.124 -0.093 3.3914 1.5162 1.655 -1.0914 0.1344 -1.9141 -0.4966 -1.7337 2.786 1.5376 1.393 0.4461 0.82 0.816 -1.0758 -0.5946 0.3317 -0.5607 1.5348 0.1333 1.3092 -0.7002 -1.4359 -0.8421 -0.5633 -0.5489 -0.1561 -1.1822 0.653 0.6195 1.1542 -0.6474 0.5208 -2.4347 2.4032 -0.3065 -1.6271 -1.0928 -1.0825 1.2479 2.606 1.9734 0.8326 -1.9398 -2.2414 -1.4806 -1.9308 -0.251 1.2096 1.1627 -1.1279 0.9251 -2.2587 -3.234 -2.7971 2.1974 3.1694 2.8231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427A1F900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.1427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917440791713062668 11045977 3 18202562887121318524 11112241 14 17703214196044869160 11370993 70 17846501456371239678 11720765 8 16906912923842204567 12156800 1 14422416587225753986 12166972 35 13901895700808980872 12236239 1 16443355242961757932 12422481 6 17242723191414361057 12553582 1 17386000693827917980 12633257 1 18262786467374097112 12788726 201 17973173004204602859 13004483 165 17836921575015084991 13544592 145 18271255910874090062 13583140 156 17274257382715301048 13726171 33 17608978374759947476 14081887 123 18339069476054593088 14178342 30 18262796392874693290 14251757 17 18202006486338759755 15375358 24 18273494555160801516 16752209 62 18113900476432342063 20554085 129 18193254331428764225 20715895 44 14114735721930137849 20832881 197 17769949973621229126 21033648 29 18339913814558884560 212916 134 18336257960055293729 23557571 272 18342180028688022850 23559900 14 18341337712982602252 23728640 28 18260834838402992499 3298306 158 18116716210100147357 3411729 13 17826517652738575905 4015057 19 17632283588714771168 469060 322 16840479253684234382 508706 21 18411987991655070142 5265222 85 18189639214764238822 5309563 4 16894845825584986186 5364581 5 18122895697836406048 5385378 56 18048042874641478465 5924683 9 18199739409532306391 59755656 215 18261962856440491567 602551 16 18333730243395352524 9709674 26 18269837669570173412 9862522 239 17822838780951819309 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 10.1 3.37 1.76 6.21 2.99 -0.03 -5.19 -1.55 -3.48 -0.59 1.87 0.14 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 50 55 56 31 61 2 63 47 52 53 10 60 19 21 35 43 16 49 32 58 29 34 30 41 36 51 37 62 24 42 28 20 6 12 3 22 46 59 23 4 9 40 14 39 27 54 17 15 45 8 7 33 5 48 13 44 38 57 25 18 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 10 -0.29 11 -0.14 12 0.2 13 -0.15 14 0.57 15 0.12 16 -0.15 17 -0.14 18 0.16 19 -0.15 2 -0.9 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.14 3 -0.62 31 0.15 32 0.36 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 0.14 6 -0.17 7 0.27 8 0.41 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 6 15 17 19 20 21 22 rings 6 2 5 6 7 8 10 rings 6 3 9 11 13 16 18 rings 24 0 0 0 0 0 0 0 1 5