398941 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 40 41 42 43 44 45 46 47 48 8 8 8 8 6 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 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 13 14 7 8 9 11 7 8 10 12 13 25 14 26 27 28 29 30 31 32 17 18 15 16 17 19 18 20 33 34 21 22 35 23 24 36 37 38 39 40 41 42 43 44 45 46 47 48 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.1143 -1.5818 2.6318 -2.1322 0.3015 -0.3811 0.8057 -0.5053 -0.5625 0.0344 1.3565 -1.6091 2.2297 -1.9174 3.1556 -3.0648 2.7463 -2.9031 4.577 -4.4151 4.9348 5.5302 -5.3601 -4.9853 0.7187 0.0696 -1.1545 -1.2492 0.072 -0.8049 0.8571 0.3348 3.4421 -3.7513 4.726 -4.3558 4.2377 5.9391 4.9331 5.5438 6.5548 5.2607 -5.5823 -4.9429 -6.3159 -4.2962 -5.195 -5.9283 -2.9928 2.8833 2.2082 -1.9383 -0.6837 1.194 0.7688 -0.2745 -0.997 2.0516 -1.7876 1.8217 1.0644 -0.8636 -0.0973 -0.0937 -1.3675 1.1032 0.2375 -0.7425 -0.3403 -0.2721 0.1284 -1.01 1.188 -0.4917 -1.9062 -0.1979 -1.1745 2.1742 1.6195 3.0551 -2.1907 1.6309 1.321 -1.7114 0.0058 -0.0176 -1.4358 -1.3655 0.0518 0.1238 1.0839 0.3414 -0.3864 -1.6156 -0.0877 -1.5632 -0.5589 -1.1083 0.0417 1.3787 -0.6113 0.2053 -0.7094 0.6532 -1.8323 1.3961 -0.4483 -0.4794 -0.1964 0.8078 -0.005 0.229 -0.1339 -0.3532 0.3431 0.3254 1.7078 -0.7334 1.1456 -1.0639 -1.7237 1.5682 -1.6777 -2.1179 -2.7099 2.0916 1.9762 1.0747 0.0038 -0.7804 0.4073 0.8334 2.4795 2.005 1.715 -0.7991 -0.5181 -1.7192 0.658 2.1364 1.2964 -1.6635 -1.6167 -0.9879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006165D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.0162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.395 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339630249235393688 10090160 65 18407758140194564742 10366900 7 18407763646653439394 10863032 1 18122340185947838332 10906281 52 18262821608621991017 1100329 8 18200590431642916090 11132069 177 18131351946742924534 11578080 2 16735222696029715558 11963148 33 18335699485527419099 12011746 2 18408328787203958790 12035758 1 18410014377136313091 12236239 1 17131835378010973391 12403259 415 18272645736727337816 12403260 363 18335696152426042508 12403814 3 18341887502792140637 12592029 89 18412544288967568930 12596602 18 16271924943478049923 12633257 1 18334300876475606715 12788726 201 18186800249201338216 12839892 36 18339630179445297554 13140716 1 18267305515586958794 13533116 47 17822285756836702402 13583140 156 17460004419373536048 13862211 1 18411412929803871582 14178342 30 18197500610848565224 14223421 5 18196094343765705334 14787075 74 18412824711360644418 15196674 1 18338799996700032806 16945 1 18334871488656010413 17349148 13 18334575745734560824 17980427 23 17895204280810128141 200 152 18202002126994413817 20028762 73 17988637566366785911 20261772 1 18201716271525711782 20600515 1 18262819435584856221 21033648 29 17702929371584446648 21267235 1 18410304617693017543 21421861 104 18042969766123230835 21682296 61 17987248724936988622 22079108 93 16702011015431399170 22182313 1 18199753535784978420 23402539 116 18334571348321078597 23557571 272 18341344283501856196 23559900 14 18115027536281268856 23566358 2 18264768749167499367 2748010 2 18120951747617316983 296302 2 18202005412950532371 350125 39 18411423934000980148 4072396 5 18410568474972466562 465052 167 18114186354067049106 5104073 3 18268427919601426082 59755656 215 18202011988667003174 6913067 236 18339908381593111879 9709674 26 18336553724303912395 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 9.77 2.34 1.32 1.22 0.32 0.11 -1.62 1.74 -0.15 -0.32 -0.15 -0.08 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.174 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 11 0.5 12 0.5 13 0.5 14 0.5 15 -0.12 16 -0.12 17 -0.14 18 -0.14 19 0.14 2 -0.57 20 0.14 3 -0.57 33 0.15 34 0.15 4 -0.57 5 0.05 6 0.05 7 0.05 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 19 21 22 hydrophobe 3 20 23 24 hydrophobe 4 5 6 7 8 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings 24 0 0 0 0 0 0 0 1 78