99973 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 57 58 59 60 61 62 63 64 65 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 28 29 30 30 31 31 33 34 34 36 37 37 38 39 39 42 43 43 44 19 27 20 32 21 53 22 54 24 41 29 55 27 31 56 33 57 35 59 32 36 60 38 61 40 62 41 42 63 44 64 45 65 20 21 46 22 47 23 48 24 49 25 29 31 50 26 27 28 33 30 36 35 32 34 51 52 35 37 38 40 39 42 40 41 43 44 45 58 45 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 19 1 20 21 46 3 1 20 2 19 22 47 3 1 21 3 19 23 48 3 1 22 4 20 24 49 3 1 24 5 22 31 50 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -2.701 -0.5744 -5.0268 -0.881 1.8615 -4.9048 -2.6043 3.2743 -2.3166 -4.207 -0.0383 -1.9092 2.7739 0.6158 1.984 3.1666 5.5108 6.2563 -2.636 -1.1561 -3.772 -0.2596 -3.6928 1.1373 -2.9924 -2.3795 -2.7427 -1.0388 -4.1421 0.0981 2.0211 -0.1535 -2.8427 1.4105 -3.7692 -0.8473 2.6453 1.5404 3.0469 0.4349 2.2385 3.5107 4.2602 4.7118 5.0892 -2.8992 -1.1494 -3.6788 -0.1463 1.0022 2.1902 1.5806 -5.7085 -1.0442 -5.2352 3.7311 -1.8447 4.56 -3.8181 -1.5769 3.3901 1.5675 3.8748 6.293 6.3486 1.7909 1.1377 2.3313 4.7622 2.4451 0.4349 -0.2275 4.7205 -3.3421 -2.2 0.3067 -3.5797 -2.8113 -4.2064 1.6243 -2.9573 -2.0764 0.5725 2.483 2.4303 1.9542 3.4757 0.4647 3.6627 -0.2263 -1.4381 0.4295 -1.7633 -0.2092 -1.0025 4.6272 0.2146 -2.1266 -1.3661 -1.5332 -2.844 -0.7803 -2.4497 0.5645 -3.1684 1.5962 -1.6469 1.0089 -1.2058 0.1234 3.5236 2.6055 2.436 3.1799 4.1128 4.2825 5.6275 1.7054 4.9984 1.2732 3.8728 -3.7289 2.0488 -3.0919 -4.28 -2.064 -4.2905 -3.386 -1.5925 1.5223 1.6998 0.2207 0.0888 0.5843 -0.2899 -2.6517 2.7365 0.123 -1.4147 -3.0387 -1.8792 1.8857 1.8885 2.7423 1.8855 -0.9913 -2.0149 -1.744 0.4265 -0.1167 -0.474 0.6049 -0.5842 -0.0236 0.4009 0.0582 1.7137 0.5827 -1.7232 0.1504 0.7717 -0.6742 -1.0774 0.5126 -1.9337 1.4456 -0.0632 1.4078 0.0308 1.8746 0.6972 -0.7711 -0.5268 -1.3337 -1.2065 0.6466 -1.1988 -1.4537 1.6545 -1.0163 1.7965 0.8164 -0.2081 -0.3449 -2.2905 0.2438 -0.6611 -0.4305 -3.0327 2.4737 1.8197 2.9262 -1.5023 -2.3322 -1.5564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001868500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 206.9035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 111.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17688042911731013153 10675989 125 18192403425461677973 1100329 8 18410016528488160096 11285246 1 18194670686956766103 12107698 1 18201157753836154439 12156800 1 15681910798800848825 12788726 201 18051694339244575696 13140716 1 18192438682494231040 14279260 333 18191597354906133870 15297060 5 16619538533896677322 17909252 39 17773309252032105502 19311894 1 18340775853276296678 19319366 153 18043258941659856563 20764821 26 17903616511188466224 20775438 99 17697561697351196015 23559900 14 18200582713291344693 354706 35 17615106120312001509 44344687 77 17907285908852849375 460360 51 17898005982941472440 463206 1 18411140216576359916 57527585 103 17972325276318325779 70251023 43 17986672782111339031 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.43 9.36 5.72 2.28 4.91 3.6 -0.09 -0.36 -6.84 1.52 2.5 -1.24 -2.03 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1872.547 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 414 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 7 3 5 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.43 10 -0.53 11 -0.57 12 -0.53 13 -0.53 14 -0.53 15 -0.57 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.42 22 0.28 23 -0.14 24 0.28 25 0.09 27 0.63 29 0.08 3 -0.68 30 0.09 31 0.28 32 0.63 33 0.08 35 0.08 36 0.08 38 0.08 39 0.09 4 -0.68 40 0.08 41 0.63 42 0.08 43 -0.15 44 0.08 45 0.08 5 -0.43 53 0.4 54 0.4 55 0.45 56 0.4 57 0.45 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 7 -0.57 8 -0.68 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 10 donor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 15 acceptor 1 16 donor 1 17 donor 1 18 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 donor 6 1 19 21 23 25 27 rings 6 23 25 26 29 33 35 rings 6 28 30 34 36 38 40 rings 6 37 39 42 43 44 45 rings 45 5 0 5 0 0 0 0 1 994