57318474 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 9 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 18 18 19 19 20 21 22 22 23 21 3 7 8 15 16 14 17 16 20 17 40 41 9 24 25 10 11 13 26 27 12 14 17 28 18 19 29 30 31 32 20 33 34 21 35 22 36 37 23 23 38 39 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 -3.8031 0.6427 -0.3698 2.9499 -1.3206 4.8337 1.0634 1.4084 0.4568 0.8381 2.7486 -0.5504 0.9065 1.6444 -1.6874 -0.197 3.4693 -1.5271 -0.9118 -2.2536 -2.865 -2.2497 -3.2264 0.7586 2.156 0.7508 -0.6372 3.2154 1.9945 0.4543 0.6073 1.2622 -2.0989 0.7618 -1.2631 -0.1633 -3.2859 -2.5308 -4.2681 5.1208 5.3545 1.5848 -1.2297 -1.8034 2.1627 -2.7537 0.7428 -2.0292 -0.0702 -1.4999 1.1979 -0.2233 1.4204 -2.2831 2.2722 -1.9633 -2.2923 0.9145 1.3937 1.6641 -2.5516 1.6109 1.881 1.8547 -3.0762 -2.0584 -0.4549 -1.5183 -1.2036 -2.2425 -1.8651 -3.3332 3.289 -1.6567 -2.2877 1.2068 1.701 -2.8388 2.073 2.0238 -0.1378 1.5765 1.38 -0.2371 0.5927 0.7751 2.3603 1.1085 -1.3625 0.1028 -2.6578 0.1008 0.4408 -0.2417 -3.8834 0.4412 0.268 1.8577 0.7662 0.7538 -1.5669 1.3744 0.4244 -1.8963 -0.9007 -1.2299 -1.4545 -2.8031 -2.6041 0.463 -3.9962 -4.7882 -3.8062 0.4593 -0.683 2.3578 1.792 -2.3543 1.5112 -2.9277 -1.1568 1.5176 1.3513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036A9C4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.4717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17976278037831294889 1100329 8 17755557383615058138 11421498 54 11823711015487093127 11578080 2 17265313881883234504 13132413 78 16391564216714580077 13134695 92 17474104784010937779 13140716 1 18337099181531030840 13149001 5 17979950157359614199 13965767 371 17407718410365648571 14817 1 14386140219580464182 16945 1 18127397965374366188 18915476 22 17416708884959956438 20600515 1 17828778566013797779 20691752 17 17968676934029201899 22182313 1 18201734972219253638 23419403 2 17698203670117661158 23559900 14 18410294663150854538 2748010 2 18271251607438217404 298252 57 17844501414686633950 3052486 1 17678767680794338979 394222 165 17691639512712021301 4340502 62 18340211800307298673 5104073 3 18118942910975210648 57527452 28 15319606934430174319 5845 1 10431440097003806089 6992083 37 17050497046952089142 81228 2 17970624314597052105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.15 5.15 3.67 2.7 2.25 1.55 2.61 -3.91 -2.01 -1.14 -0.26 -0.18 2.74 2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 952.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 38 36 30 42 20 21 11 15 22 13 35 32 31 34 17 28 8 44 45 43 40 37 29 39 10 26 23 27 6 25 24 9 14 41 16 33 18 7 5 3 2 4 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 11 -0.15 14 0.16 15 -0.3 16 0.04 17 0.41 18 -0.15 19 -0.15 2 -0.63 20 0.08 21 0.19 22 -0.15 23 -0.15 28 0.15 3 0.46 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.4 5 -0.57 6 -0.9 7 0.37 8 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 13 hydrophobe 1 6 donor 3 3 5 16 cation 3 4 6 17 cation 5 3 5 15 16 20 rings 6 12 18 19 21 22 23 rings 6 4 8 10 11 14 17 rings 23 0 0 0 0 0 0 0 1 2