21751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 53 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 12 13 8 22 9 23 14 7 10 11 8 15 16 9 17 18 19 12 20 13 21 14 14 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 3 7 9 17 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 -2.5445 -2.7206 2.3543 4.8281 -3.6306 0.2329 1.631 2.5683 4.0442 -0.4065 -0.4744 -1.6738 -1.7473 -2.461 1.8609 1.806 2.3302 4.3332 4.2807 0.2205 0.1065 2.5686 4.5931 -3.0884 3.0466 -0.986 0.2251 -0.0618 0.1048 0.1621 0.1815 0.2385 -1.1111 1.2607 -1.2584 1.2982 -0.012 -0.7037 1.0493 1.0333 -0.6388 1.1407 -1.9669 2.1657 -1.7609 1.0167 -0.1434 -0.4137 -0.8792 -0.8923 -0.5555 0.7071 1.1224 -0.085 0.2969 0.5194 0.4145 0.1041 -0.0086 -0.1868 1.7577 1.7445 -0.7328 0.8842 0.869 0.7487 0.5627 -0.3321 -1.406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000054F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.0712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18341609270120021550 12173636 292 18193830458035712941 12500047 106 18339357462001478564 12532896 13 18195247720028465537 14123255 52 18047187445425132149 14911166 2 18338505422384240895 15502708 8 18410291436654566611 15669948 3 18335410275091925450 15775835 57 17968940764790046328 16945 1 18337656577848326393 17134986 127 17831576470792555749 1741750 31 18265891358929244945 18186145 218 18055922000086863920 18785283 64 17543635223612967649 200 152 16200431351691841226 20201158 50 18131915966137830350 20510252 161 18342737369483123833 20645476 183 18260827043010644863 20645477 56 18411140190748618432 20645477 70 16917353598126698710 20671657 1 17474384678402571749 20711985 344 18336253635176129699 20871998 22 17835236023668462387 20871999 31 18342451513513170549 21061003 4 17060064808073928706 21426921 1 18409450314628060236 21524375 3 17971185924689735265 22213442 358 18196934585228697418 23402539 116 18261104231810649118 23526113 38 17775004557433975778 23557571 272 18340775939132782110 23559900 14 18200871761281698882 23598291 2 17678163898254252666 2748010 2 17979333581040263427 3071541 12 17331116092815861905 3071541 250 17830456442385243539 458136 41 17836650721714069345 53812653 8 18262791879042965185 559249 180 18191581948636429274 573450 72 18260814987469988282 6049 1 17988075711782420952 7364860 26 17330271083848987225 81228 2 18338788022647664553 88987 49 18265593451602598520 9709674 26 18272374139974844110 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 289.4 6.95 3.25 0.91 9.28 0.16 -0.01 -0.61 1.85 -5.3 0.43 0.36 0 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 544.616 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 10 7 6 8 2 5 3 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.09 10 -0.05 11 -0.05 12 0.1 13 0.1 14 0.54 2 -0.09 20 0.15 21 0.15 22 0.4 23 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.57 7 0.37 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 6 6 10 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 1