5336924 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 8 8 8 7 7 7 7 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 2 -1 7 1 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 12 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 27 13 7 7 5 13 14 9 15 17 36 23 26 27 10 11 12 28 29 13 15 16 30 31 18 19 32 33 34 35 20 37 38 21 39 22 40 24 25 23 41 23 42 26 43 27 44 45 46 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 11 9 13 15 6 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 0.8768 7.6113 7.5987 1.5013 0.8569 -3.0496 7.0074 -7.1259 -0.4064 -1.454 -0.6659 -0.8559 0.643 2.8631 -1.8234 -1.9045 -4.2536 3.564 3.5501 -5.2627 4.9343 4.9205 5.6126 -6.1923 -5.2489 -7.099 -6.1977 -2.2119 -1.9115 -0.1008 -0.3407 -1.8432 -2.6535 -2.4178 -1.4345 -3.1507 -4.0471 -4.689 3.0891 3.031 5.4432 5.4157 -6.2207 -4.5285 -7.8514 -6.2364 -2.123 -1.4277 0.2692 0.1293 1.3614 -0.2811 -0.51 -0.6934 1.1478 2.2075 -0.2664 3.5724 -0.9389 -0.0288 -0.8557 4.6749 -1.0221 -1.0431 0.8242 -0.9067 -1.2021 0.6651 -0.3481 0.1172 -1.8258 0.18 -1.6761 1.9648 2.2513 3.839 3.5372 -1.9284 4.4654 4.7713 5.6353 0.7156 -2.0824 -0.6375 -1.7031 1.617 -1.996 1.348 0.8502 -2.6351 0.9609 -2.3655 -0.7364 -0.0524 1.3403 -0.2747 -0.1886 -1.1109 0.5542 1.7655 -0.4344 -0.4435 -0.7039 -0.1185 -0.5887 -0.0697 -0.9943 -0.0661 -1.399 -0.7317 0.8014 -0.2875 -0.5253 1.0075 0.3442 -0.3119 0.746 0.734 1.7447 0.3088 -1.4373 -0.8684 0.8495 -1.1622 0.7041 -1.0282 0.1675 -0.999 -1.5973 -2.33 -1.4508 1.3346 -1.0663 1.6932 -1.1103 0.7866 0.7705 2.5816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00516F5C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.3386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051691049621380390 10299344 5 15719392837028754803 10674148 151 15430033263099981469 11089746 13 16487252188644849955 11297750 10 17126801663665994975 11646440 116 18335427884958836707 12166972 35 17385444340854723084 12236239 1 17346598595261810791 12422481 6 17989491810066415861 12788726 201 18262788588681272369 13073987 5 18338223857661811258 13257819 101 13470419829474132193 13540713 4 17913215264909955638 13673619 4 17531248405145825325 14028597 1 17749667390124532681 14767858 380 11818989690928929527 14931854 50 10809910778052578881 14955137 171 18337674230121909773 15131766 46 15336556207378994152 15142383 8 14333410047842969106 15348495 7 18339926047194806571 16087824 20 18267582404715991021 18336668 15 17988928886204766505 18608769 82 18341889671798208064 20505436 4 13263774264396855629 21130935 74 17417802994236701910 21150785 3 12251902602882278826 21267235 1 18411419493426256734 21304253 13 17988921197469644233 21521239 73 12685086003776229633 21781051 124 18114761398955051790 21792934 111 18411973672297427777 21792961 116 18114170900848525863 22122407 14 15338557266205795187 23559900 14 11530776903016611118 23576562 1 11383246648450909779 23845131 108 17479748113330003073 24771293 8 17987226914786843872 249057 3 9727626224807701538 2747138 104 18408325493021779368 2838139 119 13901907821744838651 3178227 256 18408887352032733178 350125 39 18273490183169216328 3552219 110 18040727969146375348 5104073 3 18198055890016607274 58083652 198 18337944697266596501 6009941 240 17968094188946241597 7495541 125 17095525145012818391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 20.34 3.04 1.25 6.39 5.28 0.29 -10.7 9.45 -2.49 -0.12 -1.25 -0.44 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.998 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 26 14 22 8 6 21 11 18 24 10 19 25 13 20 7 15 27 23 5 17 4 3 1 9 12 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.57 10 0.06 11 0.03 13 0.62 14 0.12 15 -0.05 17 0.51 18 -0.15 19 -0.15 2 -0.52 20 -0.14 21 -0.15 22 -0.15 23 0.13 24 -0.15 25 -0.15 26 0.16 27 0.16 3 -0.52 32 0.15 36 0.4 39 0.15 4 -0.11 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.51 6 -0.87 7 0.91 8 -0.62 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 acceptor 5 4 5 9 11 13 rings 6 14 18 19 21 22 23 rings 6 8 20 24 25 26 27 rings 27 0 0 0 1 1 0 0 1 4