27400 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 16 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 20 20 21 14 19 7 8 15 4 5 6 7 22 23 8 24 25 9 10 26 27 28 29 11 17 14 16 12 18 13 30 31 14 32 33 34 35 36 19 37 20 38 21 39 40 21 41 42 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 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 33 34 35 36 37 38 39 40 41 42 1.9152 -3.9285 -1.2112 -2.269 -1.7505 0.0934 -3.3778 -2.8793 1 0.5649 1.8638 1.9062 2.4948 1.6151 -5.0175 0.0121 1.0226 2.7117 0.6507 1.8708 2.7125 -2.6891 -1.986 -1.0565 -2.1359 -4.1755 -2.9912 -3.312 -2.4682 0.9002 2.524 3.4699 2.6755 -5.8209 -5.4601 -4.6816 -0.7376 0.4035 3.3847 0.4509 1.8798 3.3755 -3.6884 0.5966 0.0603 -1.0037 1.4647 -0.2193 -0.765 1.6088 0.9586 -1.586 1.1172 0.0965 -1.2335 -2.0014 0.7848 -2.6769 1.9163 2.2353 -3.8686 3.0213 3.1822 -0.9977 -2.0201 2.2612 1.692 -1.497 -0.9463 2.6115 1.5385 -0.0353 0.4778 -1.0663 -1.8485 0.0629 1.7809 0.6706 -2.6135 1.8009 2.3732 -4.8299 3.751 4.0407 0.267 0.2479 -0.5656 -0.6755 -0.5707 -0.4413 0.3558 0.4563 -0.3452 -0.3605 0.7569 1.8697 1.399 0.446 1.2062 -1.1103 -1.3755 0.8139 -0.8601 -1.3046 -0.2093 -1.6888 -0.4303 -0.3057 -1.5733 0.177 1.3685 0.3495 1.4729 2.2884 2.6928 0.9227 2.2905 1.0222 1.0947 2.2432 -1.8894 -2.2631 1.6568 -1.312 -2.109 -0.1542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006B0800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.8442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16081919339524486926 12035758 1 17543617643953720225 12553582 1 18122337986930279886 12633257 1 18113607980828000635 12644460 14 18263383433441836497 12788726 201 17038676231711644740 13009979 54 17399195009671323482 13140716 1 18410857702391513563 13681431 1 18049183093246124966 13965767 371 18336256903599340577 14223421 5 18334296457439691665 14790565 3 18411140225852272152 14955137 171 18339368470224145954 15906896 17 17541389367664774338 1601671 61 18339361847310663890 16752209 62 17329970903805081742 16945 1 18127392476242404158 17357779 13 17330813743754813301 19591789 44 18409725167171427966 20157964 124 18409722947127224677 20510252 161 17693098873873917605 20559304 39 18339370643298243005 20600515 1 17174039917274184220 20626108 58 11747209221250561889 20739085 24 18267864987007319098 20775438 99 13442798409863776214 21524375 3 18118124911744005628 21731228 192 18266457787821811801 2255824 54 18411145714150004967 23419403 2 16546601373316264736 23558518 356 16964363539331332556 23559900 14 18337959974549151131 2748010 2 17620155804062409082 3091708 16 8970606958107913895 3380486 145 17835489684025286734 3610482 184 16740044416081627316 458136 41 18339379542433602593 59444896 2 12997695667004829216 6287921 2 18413386540280362555 6438718 38 17191244430769817806 6442390 28 18053685825606690867 6786 2 17183691709362980880 7097593 13 18269834212358967995 7364860 26 18339930324559921629 81228 2 17112972963946993116 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.04 5.75 4.61 1.38 8.88 2.2 0.22 -2.38 2.63 -4.67 -1.39 -0.44 -0.18 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 932.147 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.08 10 -0.05 11 -0.14 12 0.14 13 0.18 14 -0.14 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.81 20 -0.15 21 -0.15 3 -0.28 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 5 0.14 6 0.02 7 0.27 8 0.27 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 cation 5 1 10 14 16 19 rings 6 2 3 4 5 7 8 rings 6 9 11 17 18 20 21 rings 7 6 9 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 1