57592181 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 35 15 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 6 7 9 10 10 11 11 12 13 14 14 15 16 16 16 17 17 17 12 6 7 8 9 9 9 13 16 23 24 10 11 12 13 18 14 15 15 19 20 17 21 22 25 26 27 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 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 1.9154 2.3352 2.4861 1.2992 -3.3664 3.4982 1.3051 2.8194 1.4786 0.2361 -0.9878 0.2758 -2.172 -0.9083 -2.1321 -3.3669 -4.7157 -0.9955 -0.8972 -3.0513 -2.6079 -3.1815 4.1369 1.5488 -5.5159 -4.9219 -4.7553 2.7861 -1.089 0.5485 -1.226 -0.1075 -1.9006 -2.2558 -0.2223 -0.2261 0.5266 -0.1313 1.8503 0.5342 2.5159 1.8579 -1.5203 -1.9406 -1.1538 3.5473 2.3812 -1.8294 -2.02 -2.4309 -2.8501 -1.6545 -1.4384 -3.0224 -0.2782 -0.5929 1.1682 1.5915 0.2626 0.1845 -1.0314 -1.7177 0.6922 0.3407 0.4618 -0.0977 0.1446 -0.4148 -0.2936 0.0619 -0.4818 0.8286 -0.7581 -0.5423 -0.6679 1.0191 -0.3379 -1.7727 0.2089 -1.4328 -0.638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036EC97500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.4903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.558 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18343299288712718679 116883 192 18411695461970206781 11725454 13 13769066041909250774 12202030 40 17773874212082851575 12553582 1 18335990817743178483 13083527 12 18045192042052135232 13571099 52 12180138630146453580 14178342 30 18270392785503312201 14251717 144 18193836166136387013 14252887 29 18340487893267591435 15061688 2 13913179001092330190 16945 1 18260547801100774569 19868273 325 18191871115129225661 20645476 183 17098631059123896017 20645477 70 18193267714778505967 20671657 53 18335978753248323263 20871998 22 18411134766594858937 20871999 31 18334861576277601887 21452121 199 18410284817967636232 21501502 16 18410301310863956041 21524375 3 17976257160169888048 22213442 358 18338801117560013436 22802520 49 17910954647560247776 23382010 3 17313967314551750206 23402539 116 18261672554821009198 23557571 272 18055352431968335796 23559900 14 18340195302530513392 23598291 2 18341343274949354601 2748010 2 18334566958622428485 3060560 45 17977948213147603133 4463277 69 17988639735889077327 449060 23 18410577279850374715 568465 68 17273681066897773906 7364860 26 18269276927130118169 81228 2 18263363599362212313 81539 233 17900539283090137453 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.62 6.18 3.03 1.06 6.21 0.95 0.03 -4.05 0.87 -0.98 0.58 -0.72 -0.33 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 640.712 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 25 7 18 9 24 11 26 19 20 15 17 6 2 13 3 22 23 10 4 16 5 14 8 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.11 10 -0.14 11 -0.15 12 0.11 13 0.08 14 -0.15 15 -0.15 16 0.28 18 0.15 19 0.15 2 1.24 20 0.15 23 0.5 24 0.5 3 -0.34 4 -0.34 5 -0.36 6 -0.77 7 -0.77 8 -0.7 9 0.82 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 2 6 7 8 anion 6 10 11 12 13 14 15 rings 17 0 0 0 0 0 0 0 1 1