44592945 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 49 50 8 8 8 7 7 6 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 19 20 21 21 22 22 23 25 25 25 26 26 26 16 23 25 24 26 6 14 19 6 16 18 7 8 10 12 15 9 11 27 13 17 28 11 29 30 31 32 16 33 34 14 35 36 37 38 20 39 18 21 22 20 40 41 42 23 43 24 44 24 45 46 47 48 49 50 2 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 4 5 7 8 3 1 7 6 10 12 15 1 1 8 6 9 11 27 1 1 9 8 13 17 28 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 47 48 49 50 -0.4342 4.6472 4.1556 -2.1635 -0.6277 -1.7436 -2.7943 -1.3951 -0.1556 -2.4312 -1.3232 -2.5403 -0.5622 -1.1644 -4.2177 -1.0613 0.9857 0.7268 -3.491 -4.5277 2.3076 1.8105 3.3713 3.1224 4.813 4.6928 -2.2122 0.16 -3.2987 -2.0846 -1.4933 -0.3538 -3.0806 -2.785 -1.2997 0.3002 -0.3549 -1.5898 -5.0111 -3.431 -3.864 -5.5673 2.437 1.6691 4.4382 4.3766 5.8894 3.928 5.0897 5.51 3.1715 -1.0111 1.5704 -0.7566 0.8297 -0.1046 0.8258 -1.1034 -1.8648 0.8163 -0.2385 2.1712 -2.6454 -1.734 0.3987 2.1587 -0.9244 0.3883 -1.3937 -0.6149 -1.3826 1.2129 -0.5489 0.7449 -2.3495 2.3841 -1.8213 -2.5623 0.55 1.7948 -0.8279 0.2571 2.2681 3.0224 -3.4103 -3.181 -1.1811 -2.3568 0.9348 -2.3876 -1.5395 -0.9045 -2.4023 2.2233 -2.4712 -3.0753 -2.5481 3.0642 1.7633 2.9787 -0.6761 0.1403 -0.751 -1.2864 -0.2842 -0.0291 0.6042 1.0686 0.5984 2.1207 2.3246 -0.0933 -0.6746 -1.7691 0.3775 -0.4035 0.2497 -0.2094 -1.193 -0.4389 0.3582 -0.536 0.0269 -0.4194 0.6055 0.2894 1.2286 1.3835 2.7372 2.4721 3.2315 2.4421 -1.0423 0.5495 -0.4001 -1.0906 -2.2612 -2.5668 0.8903 -0.7325 -2.2142 -0.5592 0.7057 -0.9035 1.6275 -0.0891 0.6368 0.6778 1.0988 -0.1279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A86F3100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.1493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 53.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16051778672581271920 10863032 1 18336265747110576067 10948715 1 18339365163056993449 11578080 2 17128733806164696819 12236239 1 18343865528758690775 12403260 363 18337667512608293042 12403814 3 18342175532084013187 12422481 6 18127432067878829547 12592029 89 18341338773317641843 12788726 201 17346609598651154947 13140716 1 18263930934028966696 13224815 77 18408885165841430392 14142880 1 18272943704283448393 14251751 93 18266454300350422510 14739800 52 17631718496342621360 14790565 3 18412830162049137565 15196674 1 18408322172511172189 15309172 13 18340779143146684355 16945 1 17831580877723984541 17349148 13 18040710351269056802 17492 54 18337662135562459407 200 152 18409445873621495619 20775438 99 16258086722355495767 21033648 29 16515678923092302583 21267235 1 18336553732809392486 23402539 116 18412256212504746591 23419403 2 16408663542550496861 23559900 14 17313114042479592498 2838139 119 18118394060913949309 3286 77 17774993592250249880 34934 24 18336263565166859028 350125 39 18337108952254249748 4340502 62 16660358199672970161 469060 322 17830747804044555890 474 4 18116151250286978908 5104073 3 18408608037044745424 9709674 26 18334864870501901250 9981440 41 17473814499903524200 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 8.23 2.83 1.43 7.28 0.68 0.54 0.17 0.1 1.33 -0.55 -1.08 -0.24 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264 Conformer RMSD 7 2010.01.21 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 12 0.06 14 0.27 15 -0.29 16 0.57 17 -0.14 18 0.12 19 0.41 2 -0.36 20 -0.29 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 39 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 5 -0.48 6 0.57 7 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 5 6 7 12 16 rings 5 6 7 8 10 11 rings 6 17 18 21 22 23 24 rings 6 4 6 7 15 19 20 rings 6 4 6 8 9 13 14 rings 6 5 6 8 9 17 18 rings 26 4 3 1 0 0 0 0 1 2