70530972 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 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 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 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 28 29 29 29 30 30 30 6 12 7 13 26 29 26 8 9 10 9 11 8 11 31 32 16 17 33 14 34 35 15 36 37 18 19 20 21 38 39 40 26 41 22 42 23 43 24 44 25 45 27 46 27 47 28 48 28 49 50 51 30 52 53 54 55 56 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 5 16 17 26 41 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 51 52 53 54 55 56 2.5393 -2.0356 -2.0811 -0.4053 -0.4798 1.23 -1.0855 -1.4536 0.862 -0.8725 0.2563 2.8446 -1.589 4.3221 -2.7703 -0.8876 -1.1712 4.8498 5.1681 -3.4748 -3.1638 6.2234 6.5417 -4.5728 -4.2619 -1.1374 7.0693 -4.9665 -2.2077 -3.29 -2.5025 1.6284 0.5409 2.56 2.3325 -1.1095 -0.8854 -1.6021 -1.179 0.1048 -1.4856 4.2019 4.7697 -3.1798 -2.6249 6.6344 7.2005 -5.1218 -4.5688 8.1388 -5.8217 -2.4745 -1.2543 -3.0458 -4.246 -3.4136 -0.1372 1.2236 -4.9351 -3.3526 -1.9486 -0.4126 0.2761 -0.9774 -1.6663 -3.2823 0.5586 1.1646 2.4834 1.2623 3.3956 -3.4187 -4.2589 0.9126 1.7031 3.4262 4.2132 1.0036 1.7941 4.2743 5.0612 -4.1015 1.4443 5.0917 -4.9118 -5.8855 -1.1885 -2.4172 1.528 1.9378 1.3511 2.3672 2.9565 -2.7181 -4.4295 -3.2185 -5.231 0.5654 1.9764 2.7924 4.1971 0.7307 2.1367 4.2977 5.6973 1.5148 5.7518 -3.9003 -5.2012 -6.8989 -5.6193 -5.8931 0.4212 0.4665 -0.9331 -1.0403 1.4163 0.6723 0.695 1.1834 1.1606 1.9381 0.4394 -0.0769 -0.0331 -0.3191 -0.188 3.4365 1.0599 -1.562 0.6986 -1.3914 0.8715 -1.7873 0.4734 -1.5355 0.7274 -0.4152 -0.7695 -0.476 -2.3588 -2.7738 1.3801 1.3397 0.0615 0.6492 -1.0304 -1.0142 0.6649 3.8812 3.7411 3.8537 1.4312 -2.3624 1.6721 -2.2235 1.8151 -2.7548 1.2659 -2.4723 1.5525 -0.9448 -0.588 -2.6849 -2.8147 -2.4385 -2.3109 -3.8603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434379C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.4654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 77 17837212949463605911 10721379 63 17547016225699693928 10937287 8 18261957323621093168 10985338 1 17610874835150051535 11331351 85 17697615625018742483 11386260 185 17333906043732706519 11505856 67 18043550488699237508 11720765 8 17404008722874455231 11991303 11 18335430045311659988 12788726 201 18262788691792408795 13955234 65 17538569803355913329 14294032 229 18336276703171410321 14508225 48 17835518602135159370 14556957 393 17827368988112507836 15198563 99 18125155184870560663 15439362 3 18191871120368146156 15684973 49 18264467590878567330 17539 30 18266741466322408476 18365409 1 17697559300585812767 21304303 282 18335127713652006230 23929065 36 18195506307341104664 24771750 20 18049176470369696734 3057174 1 18193843634725883965 3103668 31 18267577087023323487 376196 1 18045231444076658723 508180 173 17757812791776485815 5219985 13 18188495657672159996 77188 2 17469619858415729744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.91 12.43 10.33 2.36 23.81 9.48 0.01 -22.6 6.01 -20.8 4.48 -1.29 4.15 -2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 50 42 29 61 62 39 26 56 17 66 48 6 63 14 33 31 45 30 23 21 49 55 13 3 2 65 41 12 10 9 16 36 54 22 58 25 37 35 64 27 52 15 59 60 53 19 32 38 40 11 47 51 44 24 57 20 46 28 18 34 4 7 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.36 10 -0.17 11 -0.15 12 0.42 13 0.42 14 -0.14 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 0.28 3 -0.43 31 0.15 32 0.15 33 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 6 0.08 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 6 14 18 19 22 23 27 rings 6 15 20 21 24 25 28 rings 6 5 6 7 8 9 11 rings 30 0 0 0 1 1 0 0 1 1