53301279 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 55 56 8 8 8 8 8 8 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 1 1 1 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 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 27 27 27 29 29 29 30 30 30 31 31 31 14 27 14 16 26 30 28 31 28 9 16 17 9 10 12 14 11 32 13 33 34 13 18 15 20 19 16 21 22 35 36 23 37 24 38 25 39 26 40 28 41 42 24 43 44 26 45 29 46 47 48 49 50 51 52 53 54 55 56 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 12 10 14 2 1 9 7 8 11 32 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 55 56 2.2826 0.4992 -0.7438 -5.0263 1.3505 1.729 0.8329 0.3093 1.1198 0.3565 0.7759 -1.108 0.3568 1.0129 -1.4555 -0.4365 1.9351 0.8739 0.0321 -2.1024 -2.7754 2.7266 0.535 0.1182 -3.4119 -3.7507 3.0685 1.8876 4.4413 -5.9681 0.535 2.2003 -0.4949 1.2723 2.594 1.5282 1.2081 -0.2839 -1.8668 -3.0566 3.1875 3.5535 0.6019 -0.1352 -4.1112 2.5799 3.161 4.3634 4.9344 5.0705 -6.9304 -5.6975 -6.1122 1.1167 -0.3383 0.1917 0.1673 -1.281 -1.5278 -1.1202 -2.994 -3.9565 -0.2348 0.6737 0.8025 2.1206 2.2064 0.1775 2.9576 -0.2747 -0.459 -0.7758 -0.6615 2.7935 4.299 0.3161 -0.8862 -1.8118 4.1427 4.8905 -0.1113 -0.7028 -0.6451 -3.0507 -0.0246 -0.9199 -4.1097 0.7886 2.3748 2.3348 0.1915 -0.9803 2.2304 4.8785 0.7563 -1.3757 -1.5155 -2.0912 4.6202 5.94 0.046 -0.7035 -1.6523 0.9908 0.0568 -0.6217 -1.3092 -1.4901 0.1447 -5.0355 -4.1728 -3.9542 -2.1023 -2.3447 2.4678 -0.021 0.1293 2.1912 1.3661 -0.94 0.3846 -1.5269 0.8206 -0.6889 -0.2833 -1.8751 0.513 1.5444 2.2217 2.0722 -0.1645 -1.6761 0.7344 1.6131 2.2065 1.0958 -1.453 -0.2431 -2.9799 1.3845 -3.1288 -1.0745 -0.2429 0.1903 -2.163 -2.0889 2.417 3.1885 2.9366 -1.0252 -2.6419 1.6641 0.6628 2.2763 3.1803 1.2186 -2.267 -3.9588 -2.5584 -3.5312 -2.1544 -3.7947 -0.7261 -1.9696 -1.2882 -0.2042 0.4132 -1.2689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D501F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.8651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18341600569666533192 11421498 54 18195268649024602758 11578080 2 16844172225574421504 11582403 64 17408224220327617721 12058002 1 17631181959889547810 12156800 1 17912648994936641056 12788726 201 17981061716644870821 13149001 5 17906760307248120382 13911987 19 17907620069670108268 14068700 675 18043520612917346858 14955137 171 18337376231920923010 15420108 30 17616212177490951409 16114785 44 17475294172404158556 16945 1 17979599606519002681 1813 80 17917715690487941588 20600515 1 17918270948134349698 21756936 100 16748165477109044561 22121540 332 16666217483677805429 22149856 69 17531238518801665723 23419403 2 16957261505853201449 23559900 14 16878762977780654039 283562 15 18126593161870864548 376196 1 15069481508028023151 404807 78 17178833745724397693 469060 322 17272326512012189774 497634 4 17465635929206152418 513532 50 18268422607122467527 6086070 43 18341891858611782277 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.77 5.83 5.45 3.08 10.35 3.26 0.94 -2.44 3.89 -4.15 -3.63 -3.18 -1.12 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1304.347 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.3 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 31 30 14 22 36 17 27 9 26 29 34 23 3 4 35 5 20 33 6 25 8 11 21 2 28 7 13 15 10 32 16 24 12 18 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.43 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.66 15 0.09 16 0.54 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.66 3 -0.57 30 0.28 31 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.2 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 8 9 10 11 13 rings 6 11 13 18 19 23 24 rings 6 12 15 20 21 25 26 rings 6 7 8 9 12 15 16 rings 31 2 2 0 0 0 0 0 1 1