42586 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 8 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 12 19 18 20 11 12 6 7 11 10 12 21 8 9 13 15 14 16 22 23 24 18 17 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 10 12 21 3 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 3.8417 -1.2738 0.9752 2.5539 0.2662 1.4866 -0.8745 -0.9912 -1.7483 1.3135 0.1155 2.6697 -2.0801 -2.8371 -0.02 -1.598 -3.0029 -1.2587 5.0078 -2.5455 1.6998 1.1686 2.2334 0.5288 -2.2237 -3.5654 0.9216 -0.4109 0.1724 -1.5216 -2.4619 -0.7137 -3.8503 -1.4863 -2.0144 5.8683 5.169 4.9087 -2.8016 -2.4907 -3.3166 0.6531 -3.4391 -2.3805 -0.5969 -0.1176 0.5178 0.7298 1.1412 1.0533 2.0286 -1.5308 0.1237 1.9487 1.8609 0.772 0.5895 2.3086 -2.0274 0.3215 -3.9565 0.147 2.4581 2.4963 2.3861 2.3076 2.152 1.314 1.0262 -0.3044 -0.4999 0.8759 1.0341 2.9378 -1.6731 -1.6741 0.8075 -0.7607 0.6923 -3.6342 -5.0481 -3.6332 -0.4189 0.1024 -0.5609 1.0177 -0.413 -0.8399 -0.0687 1.2271 -1.0656 -0.8456 -0.3095 0.0316 1.5558 -0.7368 2.3014 -2.4783 0.574 0.1019 0.3423 0.4829 -1.85 0.1503 -1.2211 -1.5167 2.5716 -1.4892 2.179 3.2934 2.3179 -2.5376 -3.0888 -2.9444 0.8297 1.1116 -0.6035 -0.1252 0.3359 1.367 1.4968 0.4658 -0.223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A65A0000000C Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.6502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.313 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18339363092598446295 11582403 64 16156485993574940231 11725454 13 16806988971284411725 121448 382 18271795796773971265 12788726 201 18048044248840946570 13134695 92 17548418562966346055 13140716 1 18123195868267113867 13583140 156 16588019079103237356 14787075 74 18060132146427111313 14817 1 12489947609435988925 15309172 13 18262805047091214044 16945 1 18267041581520448415 18915476 22 17612864908004046965 19765921 60 17986103016002198729 20510252 161 18198062684644209258 20600515 1 16907258122193098262 20645476 183 18342453703650949288 21339142 149 17989200447721503220 23419403 2 17697866317684832153 23559900 14 18202001002868120460 2748010 2 18048625653846787055 283562 15 18191583267001615010 394222 165 17340415822203463401 404807 14 13751073234670157326 4340502 62 18269568147988925993 59755656 520 18340492153764229502 77492 1 17485637170305556773 81228 2 18189911987330078970 9981440 41 17415810644717288394 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 383.13 5.42 3.6 1.69 7.3 4.96 -0.03 -1.72 -0.34 -3.94 -0.49 -0.82 -0.83 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 787.508 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 12 25 16 45 2 14 47 43 37 22 1 32 39 23 11 26 18 41 40 3 7 35 46 38 42 33 19 34 5 27 30 29 13 15 44 24 28 4 31 8 36 10 17 20 9 21 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 11 0.57 12 0.66 13 -0.15 14 -0.15 15 0.14 16 0.14 17 -0.15 18 0.34 19 0.28 2 -0.56 20 0.28 25 0.15 26 0.15 3 -0.57 33 0.15 4 -0.57 5 -0.48 6 0.36 7 0.12 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 7 8 9 13 14 17 rings 20 1 0 1 0 0 0 0 1 1