3014264 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 8 8 8 8 8 7 7 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 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 17 18 13 32 6 6 7 7 16 17 9 10 19 20 11 21 22 12 23 24 13 14 15 25 26 16 17 27 28 29 30 18 18 31 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 0.4023 -3.5006 -1.6682 -1.776 -3.5793 -2.2968 -2.3755 2.7819 1.796 4.2469 0.3488 5.1926 -0.2826 -0.3306 6.6476 -1.6217 -1.6696 -2.3152 2.6019 2.5935 1.9532 2.0312 4.452 4.4263 5.0341 4.9752 0.1947 6.8462 7.3061 6.9076 -3.3592 1.358 2.2527 2.3056 3.4057 -3.6166 -2.4956 2.3318 -2.5337 -0.2276 -0.1727 -0.1915 -0.1321 -0.2222 1.0838 -1.3311 -0.1476 1.1015 -1.3134 -0.097 -1.1389 0.6151 -1.0605 0.6649 -1.0464 0.7176 -1.1418 0.6197 -2.2666 0.7785 -0.1724 -0.9924 -0.0866 2.1065 -0.5377 0.5997 0.0981 -0.0706 0.4866 0.2502 0.1348 0.1603 -1.0121 -0.2863 -0.5898 0.9148 -0.3714 -0.4262 0.4799 0.0188 -0.036 0.1866 0.745 0.8375 -1.6408 -1.6803 -0.9418 -0.8731 1.4898 1.5824 -0.6025 -0.0689 1.3538 -0.1658 0.4908 -0.4637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFE7800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18269821074771584210 10411042 1 18122906692356421815 10493431 412 18268999678622909441 10912923 1 17894908534748608472 11036077 4 18190445096452030426 11265709 11 18265332991811481695 11315181 36 18187359953071580166 11357001 24 18410293635583051915 12553582 1 18123207936940917775 12788726 201 18190761892849360210 13052359 8 18335422335850430005 13140716 1 18267313208300530361 13214271 11 18272365361187999308 14178000 22 18192428571940814357 14178342 30 18335706014193297654 14420673 8 18050002187436033258 14844126 61 18336262426779356874 15042514 8 18408892832110029995 15099037 37 18341895216527134414 16945 1 18339098033223533439 17844677 252 18412268363768787752 18915476 22 16772963497610405710 200 152 16153417355844050742 20510252 161 18200036127326832033 20645477 56 18340771429797085104 21065198 57 18341047433491687466 21065199 12 18343295977720201490 21650355 55 18410854412245961806 22224240 67 18199476467978197521 2297311 6 18341342162726943902 23402539 116 18342731936486410655 23419403 2 17630591530930246465 23557571 272 18201174195329406326 23559900 14 18338505465234044240 25147074 1 17968955187722633220 257057 1 18051413165094670407 2748010 2 18125447651180225557 3086196 2 18410008870893390758 3091708 16 8770463947710319857 5104073 3 18339910568712479242 53917941 68 18265881476747580397 573450 72 18261666009549131266 58779409 54 18410566310593682279 58807428 26 18120663435094862963 7097593 13 18115861898588108818 77188 2 18050566549789090277 81228 2 18269296658584207907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 331.12 9.33 3.35 0.8 20.31 0.2 0.04 1.02 -3.04 -5.86 -0.29 0.37 -0.01 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 681.307 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 9 6 5 8 7 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 11 -0.14 13 0.08 14 -0.15 16 0.13 17 0.13 18 -0.15 2 -0.52 27 0.15 3 -0.52 31 0.15 32 0.45 4 -0.52 5 -0.52 6 0.91 7 0.91 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 4 8 9 10 12 hydrophobe 6 11 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 6