2319857 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 16 17 9 10 11 9 11 14 10 11 15 9 10 12 13 21 16 17 22 23 24 25 26 27 18 19 20 28 20 29 30 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 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 -1.814 -1.7695 1.7817 -0.4212 4.2296 3.0223 1.9068 0.6068 1.8371 0.6207 3.133 -0.5806 -1.8951 4.285 1.9881 -2.5226 -2.5029 -3.7704 -3.7507 -4.3843 -0.6447 4.8771 4.1409 4.8398 1.038 2.7564 2.283 -4.2784 -4.2436 -5.3556 -0.7797 -0.4432 -2.6458 1.5377 1.308 -0.6719 1.4449 -0.594 -1.4188 0.8854 0.74 -1.2184 -0.5606 -1.4065 2.9034 -0.3267 -0.1778 0.2964 0.4452 0.6823 -2.3035 -1.0688 -2.4873 -1.174 3.3776 3.2404 3.2119 0.4894 0.7529 1.1676 2.7059 -2.763 -0.1274 0.0856 0.098 -0.0215 0.0498 -0.0282 -0.0654 0.0384 0.0427 -0.0562 -0.0265 -0.0401 0.0713 1.1932 -1.2182 1.2214 -1.1898 0.03 -0.1041 -0.8969 -0.1073 0.8746 -0.1866 -0.6318 1.0793 2.1629 -2.1086 0.052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002365F100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.1689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894351072808972955 11471102 20 18410571782054826452 11582403 64 16672681641523987061 11640471 11 17632306695664794633 12236239 1 17704070681838961375 12553582 1 18340202965258902966 12596599 1 17846227669359394486 13140716 1 18338795753393670490 13538477 17 17060613425668657511 13581323 91 15068340111894967163 15219456 202 18186240640753123595 15375358 24 18187083953170668570 15653759 3 17313104167785282969 16752209 62 16343693336251609623 16945 1 18411420604846814134 1813 80 17699584549722934238 18186145 218 18342182201893943342 18219364 16 18335707203397753946 19049666 15 17750230305644309803 19862831 5 17203889677930213617 200 152 18131346380196004299 20645476 183 17775279491570926239 20645477 70 18410292489127542326 21486144 27 18186797015306826125 21639500 275 18340196496562946788 23175994 123 18261681350412702655 23493267 7 17240479187150810776 23526113 38 17896591795928525315 23557571 272 16805609114066354623 23559900 14 17023468530122464642 23598291 2 17917425389406393231 25 1 18408035225740572404 2748010 2 18120376711937024684 2838139 119 18197491823820783157 350125 39 17977953702010019770 474 4 18341609373283840464 602551 16 16371017337840597659 77492 1 17632576033243359039 8272917 22 18271251504332706631 90525 40 17489870483430230895 9981440 41 17193450025420356896 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.76 7.59 2.06 1.77 1.5 0.61 -0.15 0.76 0.16 2.39 0.15 -2.34 -0.48 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 818.154 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 219 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.69 12 -0.18 13 0.03 14 0.3 15 0.3 16 0.18 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.42 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 11 rings 20 0 0 0 0 0 0 0 1 1