51693669 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 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 1 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 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 25 26 26 26 9 17 8 36 11 22 16 17 22 8 9 14 27 10 28 11 29 12 15 30 13 31 13 16 19 17 21 18 20 18 32 33 34 35 37 38 39 40 41 23 24 42 25 26 43 44 45 46 47 48 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 14 9 27 2 1 8 2 7 10 28 1 1 9 1 7 11 29 1 1 10 8 15 12 30 2 1 11 3 13 9 31 2 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 -1.0741 2.3265 -1.5582 2.8514 -1.0326 -3.1567 1.2392 2.3809 -0.1149 2.3006 -0.5289 1.7592 0.5454 0.9893 3.6593 2.8427 -0.4659 3.9672 0.1165 4.5215 1.8616 -2.8256 -3.7383 -5.0775 -5.905 -5.8836 1.4258 3.3427 -0.1944 1.6845 -0.9299 4.8656 0.4398 -0.9752 0.5084 1.4959 3.9715 5.4161 4.8517 2.9299 1.5386 -3.2579 -6.8641 -5.4446 -6.1141 -6.4647 -5.2547 -6.5755 -2.0001 -1.5972 0.9584 3.1854 -4.2769 -0.3342 -1.5032 -0.9735 -0.9734 0.55 0.3251 1.3964 1.3609 -2.9732 1.1642 2.3673 -3.2105 2.1705 2.3584 0.6868 -3.9846 0.5258 1.3091 1.1865 0.2299 2.0521 -1.2158 -1.2488 -0.8479 0.7467 0.0334 2.7651 3.3751 2.408 2.0685 -1.3506 0.721 1.3085 -0.3413 -3.797 -5.0201 2.0396 0.6896 -0.054 -0.6744 1.4276 2.713 2.6827 -0.2785 1.7869 0.1185 -1.614 -0.5829 -0.9298 -0.3905 0.4955 0.0657 0.7665 -0.6459 -0.3643 -0.9513 -0.3892 1.0367 -0.7131 -0.4262 0.2115 -2.0037 2.1549 -0.3817 -0.131 0.7355 0.7694 -0.0427 1.7039 -1.4346 0.0463 1.152 1.656 -1.629 0.2067 -1.7632 -2.0832 -2.9836 2.2249 3.1005 2.2674 1.9793 -0.3689 -0.3902 1.3832 -0.3079 -0.9899 0.5374 2.3906 2.3098 1.1358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0314C86500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18411131429574172481 10165383 225 18413389835037243496 10382601 240 18260261928293460394 10411042 1 17690846657465235975 10493431 412 18340200894498844088 12035758 1 18196356045372771410 12422481 6 18188758457887948585 12633257 1 17676201398789838137 12788726 201 17545045260927975046 13140716 1 18336260228072313162 13540713 5 17899687153616404196 13583140 156 16879043335364221603 13965767 371 18337657655632072744 14739800 52 17417519225361885481 14790565 3 18338807830758116069 15420108 30 18341883087249645247 15775530 1 17682388157451534909 16752209 62 17981037836605749086 16945 1 17969198132621441028 17138139 8 17626068161764001231 19377110 9 18342750628743245689 19591789 44 18193831553711068718 1979834 28 18335713702274473681 20157964 124 18338796698978039533 20739085 24 18263928747885104260 21049683 271 18122922923407046918 21197605 99 18117009973464251491 22149856 69 18198928993318958083 22182313 1 17972584507632705268 23184049 59 18187361043023108869 23558518 356 17324932941648119796 23559900 14 18192446173333750803 23569917 315 18340481253001219311 25147074 1 17898562340251904484 2748010 2 17830712289365848350 3421961 26 18122351177170140339 350125 39 18268713818426118832 427121 178 18202845456834603016 4340502 62 18273493489876997801 465052 167 17676489436550663720 474 4 18410857655331314233 57527358 35 15335974462670199314 58807428 26 18410283714287667754 6287921 2 18341613646892351071 6443956 14 17977675207993826701 7064713 232 18340758342646612656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 9.49 4.48 1.51 15.59 5 0.26 -7.57 5.29 -2.67 -1.48 -0.73 -0.99 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1071.479 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.2 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 11 9 7 4 5 6 8 10 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 0.28 11 0.42 12 -0.12 13 -0.28 14 -0.12 15 -0.28 16 0.54 17 0.71 18 -0.14 19 0.14 2 -0.68 20 0.14 21 -0.3 22 0.71 23 -0.14 24 -0.28 25 0.14 26 0.14 3 -0.43 32 0.15 36 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 24 25 26 hydrophobe 5 1 7 9 14 17 rings 5 10 12 15 16 18 rings 7 7 8 9 10 11 12 13 rings 26 5 5 0 0 0 0 0 1 18