909915 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 12 15 15 17 17 17 18 18 19 19 20 20 21 21 22 14 16 9 9 10 12 13 11 16 17 11 13 14 16 25 13 11 14 15 23 24 18 19 26 27 28 20 29 21 30 22 31 22 32 33 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 0.5676 4.6545 -0.4298 -2.074 -0.1332 3.1257 1.29 2.6054 -0.8357 0.9964 1.8521 -1.3375 0.0918 1.3121 -2.3115 3.5471 4.0106 -1.8547 -3.654 -2.7576 -4.5569 -4.1086 -1.0698 -1.7627 2.9073 3.5312 4.1895 4.9695 -0.8229 -4.0158 -2.4095 -5.609 -4.8117 2.3019 1.5846 -3.9938 -2.5393 -0.5268 -0.1851 -1.8262 1.9056 -2.7961 0.2156 -0.6032 -0.1093 -1.7479 1.549 0.5316 1.1222 -1.0789 1.4636 0.1828 2.0579 0.777 1.7146 0.6043 -0.9689 2.8446 -1.3582 -1.9749 -0.6019 1.7714 -0.5429 2.7886 0.5105 2.1776 1.5278 -0.5039 0.0752 0.086 0.696 -0.5577 -0.4293 0.4977 0.0905 0.51 -0.1816 1.3762 0.113 0.9074 0.4247 -0.216 -1.2913 -0.4974 0.4819 -1.3791 -0.3998 -1.3303 2.1624 1.9046 0.7437 -2.2345 -0.6891 -1.5095 -0.581 1.2048 -2.1035 -0.3612 -2.0165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000DE25B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.8333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.87 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409738365268799081 10498660 4 17677043530571944125 10693767 8 17771899442145208783 10871710 139 17107646366918599052 11370993 70 18334854991718281765 11578080 2 16126393704384334642 12730499 353 18335986351261923217 12824470 246 13038916503326056460 13149001 5 18130790109053962704 13544653 18 10231746782387579081 13583140 156 17603876610889709376 15885798 251 10159696919559692431 16945 1 18269277872006696522 17349148 13 17988641831780395898 17357779 13 17838603806446777407 1813 80 13398623961525273995 18186145 218 18341335495982970096 18219364 16 18339654394538971289 19591789 44 18410857676685169219 20645477 56 18337678623694131416 21524375 3 18187644665562322611 22182313 1 17700130199711370464 22393880 68 18340758240004968365 23114952 82 17828760643194113501 23227448 37 18192153908908939900 23558518 356 17829602117223419072 23559900 14 17901937552701058419 23566358 2 18272660090159816550 238 59 18122317131080326165 25 1 18342457019418286961 2748010 2 18057896925223975450 3060560 45 18339350869052411269 3323516 105 18343015584553126805 3472631 163 16298949745720561861 350125 39 18052266385748676536 3524813 1 18334577906224696621 4371632 12 14041497630546263048 633830 44 18058459715947251509 81228 2 17832419070546170971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.37 7.57 3.18 1.19 0.2 2.92 0 -4.09 -3.14 -0.1 -0.02 0.22 -0.5 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.579 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 5 6 3 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.24 11 0.29 12 0.4 13 0.27 14 0.71 15 -0.14 16 0.69 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.37 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 0.05 6 -0.42 7 -0.57 8 -0.49 9 0.96 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 4 5 7 9 13 cation 5 5 7 10 11 13 rings 6 15 18 19 20 21 22 rings 6 6 8 10 11 14 16 rings 22 0 0 0 0 0 0 0 1 3