60606 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 17 16 8 8 7 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 16 17 17 18 18 19 19 20 21 21 21 16 11 15 14 21 14 6 7 8 9 22 23 10 24 25 12 14 26 11 27 28 11 13 16 17 15 29 30 18 19 31 20 32 20 33 34 35 36 37 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 8 5 12 14 26 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 3.1828 -4.966 1.4377 1.7297 -0.5596 -1.3355 -1.1631 0.8271 -2.7334 -2.6173 -3.334 1.6613 -3.447 1.3779 -4.7467 2.7346 1.3124 3.48 2.058 3.1418 1.9593 -0.8746 -1.4358 -1.0825 -0.7008 0.8148 -2.6456 -3.3689 -3.1113 -5.5777 0.5003 4.3277 1.8001 3.7233 1.9536 2.9895 1.3276 0.3367 -0.039 -2.0054 -2.8681 -0.5183 -1.6995 0.7407 -0.6203 -1.7163 0.7905 -0.3502 0.5352 1.9502 -1.9665 1.6422 1.0167 1.0911 2.0831 2.1576 2.6536 -3.2141 -2.651 -1.7067 0.8064 1.6407 -0.6271 -2.0285 -2.4443 2.9591 2.3239 0.7146 2.4811 2.5967 3.4827 -3.1132 -3.3722 -4.0632 -2.3503 0.3676 1.2016 -0.9149 -0.1523 -0.5849 -0.6443 -0.6073 0.0654 -0.2831 0.0158 -0.0976 -0.2263 -0.1649 0.1174 -0.8286 1.1231 -0.326 1.6256 0.9012 1.7629 -0.301 -1.6793 -1.7382 -0.2306 -1.7045 1.1136 -0.4512 -0.4292 0.2322 1.7382 -0.878 2.5849 1.2935 2.8514 1.43 1.4853 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ECBE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.9237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.432 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339091461523339045 10366900 7 18337113475081302233 10382601 240 18187361021701019400 10498660 4 18339640139759319565 10646746 165 18341613779936344268 1100329 8 17334508107177467649 11578080 2 12553732632516027206 12644460 14 18338525140304822971 12730499 353 18342749537330785691 12788726 201 17254278921421541866 13140716 1 18337942480741237912 13294875 104 18271795827023391440 13464514 151 18341339928642206236 13533116 47 18261671481506414355 13878862 14 18192978332878358189 13965767 371 18041542698614619564 14022347 108 17692538814391996623 14178342 30 18189331436911681099 14223421 5 18410575102381206699 14251757 17 17845955003497666740 14955137 171 18269832017720870154 15238133 3 18198346151984806289 16945 1 18129119869566443900 17868525 174 17756135692577043289 17980427 23 17841957097366982310 18186145 218 17986970706917865988 18981168 100 17969204686256206181 19784866 9 18409725145448743344 20567600 347 18261390108791319418 20600515 1 17470431942548311302 20645477 70 17275117136157145516 20671657 1 18410290268333797747 20691752 17 17240482490065362591 21120745 212 17403185798867825530 21501502 16 18339912762808147239 21524375 3 18267580385178235550 21864079 5 18131068204403413265 2255824 54 18042128665329168523 23366157 5 18114460076300865954 23558518 356 17764015170631922196 23559900 14 18199467654367364327 25 1 17917434297400907092 350125 39 18336265635209162029 394222 165 18409726279151285282 474 4 17822020842773525117 495365 180 18129928006360310693 5104073 3 18336553708126097553 5265222 85 18050016781871483900 5895379 119 17057815005441330257 633830 44 18269836565632021740 6442390 28 18196094558345161015 7097593 13 18118105984161034883 7226269 152 17774152543866656712 7364860 26 18342174427876822854 7808743 9 17978228593076906212 81228 2 17257917720872198018 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.17 8.02 3.33 1.48 8.58 1.76 -0.08 -4.48 -0.29 -2.4 1.28 -1.87 0.18 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 886.128 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 13 17 15 10 5 18 19 20 2 3 9 6 16 12 8 14 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.18 11 -0.14 12 -0.14 13 -0.15 14 0.66 15 -0.11 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.81 6 0.27 7 0.45 8 0.47 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 5 cation 5 2 10 11 13 15 rings 6 12 16 17 18 19 20 rings 6 5 6 7 9 10 11 rings 21 1 1 0 0 0 0 0 1 1