7192959 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 16 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 1 1 1 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 9 10 8 8 9 23 9 11 6 7 8 18 7 19 20 21 22 11 12 13 14 16 15 17 15 24 25 26 27 28 29 30 31 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 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 -0.4621 2.8309 1.8983 -0.0397 4.2886 4.9405 5.4605 2.9325 0.5544 -1.8393 -1.4133 -3.1988 -2.3844 -4.1393 -3.7396 -3.6788 -2.0105 4.4405 4.4378 5.5311 6.4004 5.3223 2.1512 -5.2013 -4.495 -4.7497 -3.5056 -3.1601 -2.4623 -0.9274 -2.3602 -1.8427 1.4545 -0.7172 0.701 -0.4202 -0.8623 0.3314 0.2331 -0.4672 -0.8116 0.52 -1.1562 1.5409 -0.1265 1.2051 -2.5712 2.9892 -1.0295 -0.6859 -1.7699 0.2235 1.3027 -1.7011 -0.3546 1.9843 -2.633 -3.0379 -3.1514 3.5103 3.1343 3.4543 0.1413 0.2259 0.242 0.0846 0.3731 -0.8829 -0.137 0.2711 0.1564 0.0284 0.0107 -0.0395 -0.0781 -0.1267 -0.1459 -0.0211 -0.1022 1.258 -1.826 -0.8558 0.3912 -0.5955 0.2879 -0.1828 -0.2149 0.2008 -0.996 0.7489 0.7482 -0.0446 -1.0299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006DC17F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.368 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18121781896778413651 10616163 171 18411136943800990671 10680689 15 18408893922963190554 12107183 9 17613146370174639402 12236239 1 17603585218559016570 12390115 104 18056491543216440345 12403259 226 18342451590579806864 12403259 415 18202559592543851304 12916748 109 18408608050282704160 12916754 54 18342742965366158680 13140716 1 18338243777377297401 13167823 11 18333727984179771274 13288520 33 18412265064500928271 13675066 3 17988917890676583258 14508225 48 18266726052259887669 15042514 8 18337957908522870851 15196674 1 18338516442774748904 15536298 74 18339921627573264304 16945 1 18338230458730944595 17804303 29 18412826910283660176 17834072 33 18261396684887227460 17870717 6 18271538515290049630 18186145 218 18261664939448075124 1986462 14 18411139121580868870 200 152 17203325606768820915 20300324 65 18409730672691734387 20510252 161 18341894103777092625 20645477 56 18337956680156540149 20645477 70 17131559332706498790 21065201 7 18411695457569653482 21267235 1 18337115656882776107 21339142 51 18336259120228973237 21426921 1 18410292501917245229 22094290 60 18411138034695673570 2297311 6 18341060669631276150 2306618 200 18273221880651111057 23175994 123 17131835369505409360 23366157 5 17825391769531892546 23402539 116 18410848884533433343 23557571 272 18272376356024741045 23559900 14 18341323478912642752 2748010 2 18195510714130160153 3004659 81 18335145233857873694 335352 9 18410290346640183095 3545911 37 18411138004557016934 4214541 1 18411136918304954320 474 4 16879078636455113908 4990 188 18343587313657019622 5104073 3 18412542128603976266 559249 180 18264202514081535378 573450 72 18188760670228486394 58051976 100 18411417310717817486 58051976 378 18412823555898455959 59755656 215 18340208483816891167 77779 3 18411419514394580362 9709674 26 18411706499714793678 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 337.87 10.36 2.39 0.68 12.84 0.58 -0.04 -0.92 -1.14 -3 -0.05 0.27 -0.05 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 714.239 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 0.04 11 0.23 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.14 17 0.14 18 0.1 19 0.1 2 -0.57 20 0.1 21 0.1 22 0.1 23 0.37 24 0.15 25 0.15 3 -0.49 4 -0.57 5 -0.1 6 -0.2 7 -0.2 8 0.63 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 donor 5 1 4 9 10 11 rings 6 10 11 12 13 14 15 rings 17 0 0 0 0 0 0 0 1 3