59594140 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 30 21 8 8 7 9 25 10 14 12 13 11 15 16 21 17 22 18 23 17 18 19 24 20 26 27 28 20 29 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 7 -1 6 10 11 15 3 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 -4.9533 -2.0889 -4.3691 6.1756 5.5301 0.1118 -0.8596 5.2917 1.4072 -1.8686 -3.08 2.4065 1.6953 3.9814 -1.8276 -4.083 3.6935 2.9824 -2.8307 -4.0318 -3.283 2.194 0.9424 -0.9882 -0.0547 -4.9772 4.4465 3.1707 -2.7895 -2.1789 2.1712 -2.6724 -2.586 0.6947 -1.032 0.3662 -0.4871 -0.1166 0.2448 0.1009 -0.5962 1.1348 -0.7652 0.005 1.5753 0.0824 1.015 -0.8851 2.2472 1.5523 -2.0492 1.9264 -1.4761 2.179 1.0406 -0.3992 1.7263 -1.6838 3.3249 -3.6481 -1.273 -0.0153 0.1385 -0.3388 -1.5311 1.4016 1.0314 -0.7066 0.8749 0.4714 -0.0341 1.2688 -0.043 -0.1733 0.3156 -0.602 0.7448 -0.5672 -0.2515 -0.7521 0.0409 1.983 -0.3726 0.639 2.1403 -0.9858 1.0744 -1.2802 -0.3646 0.0321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038D559C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7744 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.966 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917702470636951305 10498660 4 18261666000342381681 10680689 15 18334581265015430483 107951 10 18336263462441546231 10803635 8 18411418397487240854 11089746 13 17095522933537411084 12173636 292 18191851354702134781 12236239 1 17168140117972719881 12390115 104 18268710512045716713 12403259 415 18272647995689945920 15081414 286 13695872507022311070 15163728 17 17682669633055999733 15961568 22 17970903595358171300 17870717 6 18343591715317827749 18186145 218 18343863316169954505 19433438 38 18342179977111706282 200 152 16630807694630631640 20325693 3 18408603660936923267 20645477 56 18335419041710968057 20645477 70 17275382118770311572 20693207 138 18129948999928124312 20871999 31 18335977636467194499 21065201 7 18408877460395756298 21756936 100 16950288390193471312 221490 88 18129945701646448664 22393880 68 18411698777484609394 2297311 6 18336550516506544363 23402539 116 17821728338700579988 23402655 69 18187926140665692128 23557571 272 18410294743779312993 23559900 14 18272081704183532848 2838139 119 17532671216179491948 2871803 45 18341325694899522083 3268164 11 18040989670156178695 3472631 163 17967811618072577413 3545911 37 18410855443196459313 4028521 119 18334570205612176161 4921388 177 18409169917856972011 5281201 14 18341897441257019992 5283173 99 18410291415443740696 59755656 520 18271254807452636593 633830 44 16371004044916764600 9709674 26 18272078448529555505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 387.88 12.37 2.32 1.12 11.31 0.73 -0.01 -0.56 5.06 -3.82 0.2 0.53 -0.2 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 839.105 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 5 16 15 11 14 3 12 4 2 13 7 8 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.42 11 0.03 12 -0.15 13 -0.15 14 0.13 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.14 2 -0.65 20 0.54 21 0.71 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.5 4 -0.52 5 -0.52 6 -0.46 7 -0.49 8 0.91 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 acceptor 3 2 3 21 anion 6 10 11 15 16 19 20 rings 6 9 12 13 14 17 18 rings 21 0 0 0 1 0 1 0 1 3