57324057 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 21 1 1 12 2 11 13 22 3 1 13 3 12 14 23 3 1 14 1 13 15 24 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 1.7573 2.8116 1.6624 3.2982 -0.3321 -2.4946 -0.4903 -0.864 -2.8131 -4.6434 1.1699 1.853 2.5545 2.8606 3.0304 -1.0073 -1.2681 -2.3464 -3.2647 -1.4738 1.3435 1.1483 3.4657 3.745 2.1189 3.8624 2.3262 1.4583 3.4086 -1.5392 0.1073 -1.1474 -5.2907 -4.9832 0.0504 -2.4201 0.8158 2.3033 -0.9935 -1.5334 1.3931 -3.2563 2.0942 0.5604 -1.1352 -1.3718 -0.0596 0.4647 1.9692 0.1685 -1.987 -0.1876 0.8312 2.2936 -1.9437 -1.6624 -0.163 -0.0403 2.5008 2.3145 -3.2302 0.4138 3.2686 -4.0084 -3.539 3.3161 1.3179 -0.3811 1.0375 -0.7621 -1.8592 1.6777 0.3474 0.3079 -0.0756 0.7063 -0.3397 -0.1865 0.4645 -0.8884 -1.1808 0.2157 0.3254 0.1047 0.4618 0.0841 -0.1488 -0.2919 1.1811 -1.6748 -1.778 0.6251 0.0368 -0.2959 -0.5301 -2.7207 1.7178 0.8011 0.7761 -0.4491 -0.3574 -0.0443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036AB21900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.262 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412544323058015504 10871710 139 15819025456958506512 10967382 1 18408605846748333265 11132069 177 18337386161990793001 11640471 11 16879085211390316876 12173636 292 18407757028340906013 12382932 28 18336547234581681793 12403259 226 18192993708042781447 12553582 1 17686639226066266915 12633257 1 18336808841514552224 13140716 1 18335985277150983923 13544592 271 18268141153024552585 13764800 53 18114194046342757819 16945 1 18191318271318027039 1813 80 15938091064756349442 18186145 218 18262237690780772733 20510252 161 18411705408903247017 20525323 117 18265327485541835655 21041028 32 16538220814221848043 21524375 3 18189337870730700443 21947302 44 18201436952458884328 22802520 49 18341626883786482306 2334 1 18335708251617778251 23557571 272 18195254531593376450 23559900 14 18411141355291131444 2748010 2 18335431166129364051 350125 39 18191311472484985169 5262128 65 17558841589214617812 633830 44 18271519776801612493 7097593 13 17970035947559897602 7364860 26 18342455894532481206 81228 2 18189909780012145299 9709674 26 18413109463265734639 9925002 15 16256721197405205574 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 6.04 2.94 1.1 2.08 0.83 -0.11 -2.43 -0.08 -0.24 0.48 -1.03 -0.2 1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 780.069 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.1 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 17 20 25 19 8 14 21 22 24 16 12 23 9 5 4 15 7 13 18 3 11 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 2 2 0 0 0 0 1 6