20230337 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 8 8 8 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 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 12 12 12 13 13 13 14 14 15 15 9 11 11 16 30 5 6 7 8 17 18 9 10 11 12 13 19 20 14 15 21 22 23 24 25 26 27 16 28 16 29 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 0.564 -1.2716 4.495 -1.1296 -1.9433 0.3332 -1.664 -2.3787 1.1297 0.9843 -0.8029 -3.1389 -3.2166 2.5196 2.3761 3.1436 -2.8333 -1.4184 -1.5078 -2.9669 0.4429 -3.4214 -3.7748 -3.3855 -4.1202 -3.5242 -2.6482 3.1066 2.8461 4.7535 2.0642 3.3989 -0.6267 -0.1554 -1.3882 -0.3312 1.0745 -2.094 0.7864 -1.5707 2.27 1.3837 -3.3221 0.708 -1.6686 -0.5289 -1.1118 -2.0715 -2.4043 -1.4189 -2.4984 1.9763 0.4958 1.9582 -3.0483 -3.8218 -4.0399 1.6046 -2.6454 -1.5589 0.1675 0.1991 0.1675 -0.3032 -0.6098 -0.1903 -0.1453 0.6656 0.0404 -0.291 0.0882 -0.1741 0.3452 0.1609 -0.1725 0.0518 -1.1895 -1.2865 1.2544 1.2987 -0.4494 0.7033 -0.1583 -1.0731 -0.2088 1.2691 -0.2551 0.3397 -0.2546 0.066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0134B0C100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.1565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.397 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266741461906654558 108231 29 18118966029665422818 10967382 1 18195525896090367860 11578080 2 16843019078859134019 11680986 33 18196922478248990713 12382932 28 18413388713544117066 12553582 1 18124315162245528814 12730499 353 17396976861064325341 13140716 1 18340767134418410760 13380535 76 18197491831481497502 13538477 17 18261104124225385738 14115302 16 18261117335233565309 14178342 30 18336252454276466170 14787075 74 17609774563075621858 14790565 3 17255977087524728325 15042514 8 18409732828918635667 16945 1 18339084774380168996 193761 8 18339078323371127253 19591789 44 16607172927814099164 20510252 161 17984418533981568488 20588541 1 18270117903085148589 20645476 183 17757017526413659534 20645477 70 17543336607522745863 20871998 184 18201719543842463575 20871998 22 18194119857131664683 21041028 32 18267309913918436147 21501502 16 18263089957904299613 21524375 3 17622716527609005181 2334 1 18195805391098009884 23402539 116 18269822130510644933 23419403 2 17684336809946298239 23557571 272 18343591724271928222 23559900 14 18341326679433261922 2748010 2 18197484319589140332 3071541 236 18191854635334046427 3091708 16 9060379883640164385 3312278 4 18409448068355039078 43471831 8 17616533952498863667 5104073 3 18341323449485786114 54173680 148 18410293588211759154 5493415 88 18337950224303684107 58807428 26 17619626878259509065 7364860 26 17690564503925006947 81228 2 18411415068824036121 8809292 202 18409166580314149986 9709674 26 18270962319752673206 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.66 5.51 3.49 0.69 2.8 0.79 -0.01 -3.32 0.45 -3.24 0.41 -0.15 -0.13 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 663.705 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.23 10 -0.15 11 0.71 12 0.14 14 -0.15 15 -0.15 16 0.08 2 -0.57 21 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 4 -0.17 5 0.14 6 0.03 7 -0.12 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 13 hydrophobe 1 2 acceptor 1 3 donor 6 1 4 6 7 9 11 rings 6 6 9 10 14 15 16 rings 16 0 0 0 0 0 0 0 1 3