54687618 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 17 8 8 7 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 2 2 3 4 4 4 5 5 6 6 6 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 8 37 7 5 7 11 10 12 7 8 9 10 13 24 25 14 15 16 17 26 27 28 18 29 19 30 20 31 21 32 22 33 22 34 23 35 23 36 38 39 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 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 31 32 33 34 35 36 37 38 39 1.1268 3.6766 1.9423 0.4103 0.2237 2.8663 1.7054 2.6312 4.2342 1.2869 -0.6915 -1.1391 4.9502 -1.6269 -0.8209 -1.6582 -1.9002 -2.6918 -1.8857 -2.9384 -3.1804 -2.8212 -3.6996 4.8344 4.1958 4.3949 5.9407 5.0921 -1.5196 -0.107 -1.0773 -1.5067 -3.414 -1.9877 -3.3428 -3.7722 4.5247 -3.6492 -4.6962 3.3799 2.0128 -2.3674 -0.5878 0.812 -0.2084 -1.1569 1.1105 -0.825 1.6449 -1.5196 1.3741 -0.7063 -1.5164 -2.4233 1.5538 1.7225 -2.4172 -3.324 2.0819 2.2506 -3.321 2.4303 -0.352 -1.8808 -1.2194 -1.1689 0.3344 -0.8572 -2.4314 1.2862 1.5996 -2.4224 -4.0264 2.2216 2.5241 1.5502 -4.0236 2.8419 0.1008 0.3229 0.1609 0.12 0.1282 0.215 0.1464 0.243 0.2655 0.1769 0.0993 -0.0489 -1.0652 1.134 -0.9551 -1.331 1.0669 1.1143 -0.975 -1.4974 0.9004 0.0598 -0.3817 1.0527 0.5552 -1.858 -1.0003 -1.3728 1.99 -1.7748 -2.2103 2.073 1.9255 -1.797 -2.4957 1.7691 0.3961 0.0453 -0.5112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342778200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.2357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18265618873450531143 10688039 33 17970065759086439563 10871710 139 17900846029522627188 10967382 1 18194682553734698088 1100329 8 18338228268044494288 11578080 2 17416106511780923859 116883 192 18266733773877738975 12236239 1 17559664041309094449 12422481 6 18193303904162198579 12643181 29 18196661701353182958 12730499 353 17682955497653005141 12788726 201 18119516885038015434 13004483 165 18195802097269726051 13132413 78 17404029609485148261 13140716 1 18410566285045483048 13149001 5 18341037567113454460 13583140 156 16805604707572424312 13911987 19 18191023391780391988 13965767 371 17768011736822942931 14178342 30 18339910632541571464 14223421 5 18267582601281347984 14790565 3 17979929206963389736 15042514 8 18338237055605941874 16728300 4 16595602208667624970 16752209 62 18410283731304318202 16945 1 18268715093735863809 17138139 8 17768484484168138725 17357779 13 18122049060359130799 17492 54 18188757341734197197 19591789 44 18265895757207636971 20028762 73 18202559567328085039 20602899 9 16271633499571158767 20739085 24 17614021984972664851 21197605 99 18339374011401981627 21524375 3 18190178984177405851 21641784 216 17825957193169841988 22182313 1 18129400223457087414 22907989 373 18335989769422947245 2334 1 18337951315842555856 23419403 2 17487601147227964523 23558518 356 18188207727279897600 23566358 2 18269281330062369140 238 59 17539373602395744061 266924 87 18049716618352656708 2748010 2 18340778035113817074 283562 15 18120929774838794624 34934 24 18262234405368096690 350125 39 18193841672322046528 352729 6 18342740676317401328 4058900 60 17757844324835340797 474 4 18054506902989334137 5104073 3 18338221744611768544 6443956 14 17689712382819857479 70251023 43 18267300031019976754 7164475 11 18265895954755092300 7237137 82 18264788678337921124 81228 2 18116144665843586361 9709674 26 18341886437429429996 9981440 41 16695213929001346336 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 458.48 6.83 4.55 1.15 6.36 1.25 0.18 -0.63 0.61 -3.9 0.3 -0.71 -0.02 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 992.435 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.14 10 0.14 11 0.12 12 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.29 5 0.08 6 -0.12 7 0.62 8 0.08 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 13 hydrophobe 1 2 donor 1 3 acceptor 6 11 14 15 18 19 22 rings 6 12 16 17 20 21 23 rings 6 4 5 6 7 8 10 rings 23 0 0 0 0 0 0 0 1 3