61497549 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 16 17 17 18 19 19 19 14 33 9 15 6 9 20 15 16 19 7 10 13 14 9 11 12 17 21 15 22 16 23 18 24 25 26 27 18 28 29 30 31 32 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 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 1.651 0.1201 -4.1596 0.8037 -4.1097 2.2146 3.002 -1.4937 -0.1118 2.8152 -2.155 -2.1156 4.3902 2.386 -3.5692 -3.3794 4.2033 4.9908 -5.4831 0.4252 2.2783 -1.7108 -1.5531 5.0189 3.1445 1.7172 -3.8816 4.6724 6.0717 -5.9478 -6.0667 -5.4835 1.2499 -2.6695 2.2654 0.072 0.048 -0.3341 0.1492 -0.9785 0.585 1.0693 1.3971 0.5679 0.1432 -0.8583 -2.3278 0.0803 -0.2939 1.5174 0.3897 -0.8225 -0.888 2.3166 0.8953 0.1698 -1.7262 -3.1018 -2.3312 -0.6347 2.4886 0.4835 -0.8041 -0.1892 -1.8524 -3.5407 -0.7014 -0.4198 2.0397 -0.0176 -0.2638 0.0526 0.2843 -0.2461 -0.2396 -0.1134 0.9184 -1.466 0.3502 0.466 0.9604 -1.4394 -0.0476 0.1842 -0.3011 0.1065 -0.296 1.8522 -2.3923 0.53 0.6247 1.3339 -2.3378 -0.1767 0.2353 0.6882 -0.9766 -0.6717 -0.5412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03AA60CD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.8404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18413110588668310400 11595378 159 17203616943343748185 12107183 9 17552651244508852731 12236239 1 17989207066403100485 12553582 1 18271511057395275460 12596602 18 17632294618322292411 128620 24 17967811643615092086 13544653 18 18187367614391468205 13836976 161 18334858351020854822 13862211 1 18264201427850454842 14252887 29 18335146366784435594 14341114 328 17989488532552493202 14386348 63 17676489445266841371 15375358 24 17822009813207792515 15375462 189 18131064922536345496 15635459 17 18113899333987002298 15961568 22 15213588969911303476 1813 80 18341625805876591012 19489759 90 15430028859724385008 200 152 18411130342594038117 20279233 1 17385724690243754091 20432913 95 18408042909663918291 20645477 70 18334848394680306310 21065198 48 17988929933580226107 21079973 296 17167864183598682065 21267235 1 18411140221377443710 221490 88 18191022297154379566 2255824 54 18270116941382142048 23557571 272 16805595937138131373 23559900 14 16588295052231785192 26918003 58 17967248697941060720 2871803 45 18187079525481411834 33824 294 18335135393412227474 474 4 17984693687204535816 5104073 3 18262792957206838320 5283173 99 17677879155045417493 602551 16 15697705017225278670 9709674 26 18261112911601989754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.44 10.93 1.89 1.17 3.34 0.74 0.15 1.31 1.15 -2.1 -0.19 1.64 0.04 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 775.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 29 30 12 15 26 10 9 5 28 16 19 23 22 4 14 18 7 24 20 11 6 21 25 8 17 1 27 3 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.42 15 0.62 16 -0.04 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.4 4 -0.55 5 -0.47 6 0.12 7 -0.14 8 0.01 9 0.62 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 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 8 11 12 15 16 rings 6 6 7 10 13 17 18 rings 19 0 0 0 0 0 0 0 1 2