16248 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 16 8 8 7 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 4 4 4 5 5 5 6 6 6 8 8 9 9 11 11 11 12 12 12 13 13 13 15 15 15 7 13 10 14 14 14 15 27 7 8 11 7 9 12 10 16 10 17 18 19 20 21 22 23 24 25 26 28 29 30 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 3.8771 -1.9796 -2.337 -4.1234 1.4213 1.4218 2.1085 0.0475 0.0479 -0.6391 2.1059 2.1068 3.9202 -2.7857 -5.1922 -0.5001 -0.4995 2.8984 2.5253 1.4122 2.5259 2.8996 1.4135 3.4257 3.4264 4.9607 -4.37 -4.8033 -5.8054 -5.7997 0.0006 -0.0007 0.0025 -0.0003 1.2076 -1.2085 -0.0002 1.2074 -1.2086 -0.0007 2.5325 -2.5328 0.0015 -0.0002 0.0001 2.1419 -2.1433 2.6308 2.6659 3.3646 -2.6652 -2.6315 -3.3653 0.8922 -0.8893 0.002 -0.0018 0.0053 0.8887 -0.8938 -0.0805 0.9483 -1.3491 0.131 0.3512 0.3502 0.2299 0.5927 0.5916 0.7128 0.232 0.2296 -1.8924 -0.2066 -0.8406 0.6895 0.6876 0.9812 -0.7702 0.3988 -0.7728 0.9784 0.3959 -2.2883 -2.2891 -2.2273 1.1159 -1.8615 -0.6725 -0.6795 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003F7800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.2149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16371553779709627021 11031198 65 18259987071777164494 11206711 2 18337400339968052244 11471102 20 18409726265981468264 11769659 78 15984831389508763038 11796584 16 15051463673597522765 12616999 72 18261111859271815542 12730499 353 18260270772005851171 13380536 305 18338234968140793344 14251717 144 18411980252107703882 14350558 41 15985115102010603540 14576447 43 18272922843537536151 14911166 2 18410581699403266740 14993402 34 18202286891984768502 15477762 27 18341044142697581715 16945 1 18410864256685362586 18186145 218 18411697720685128345 20645476 183 18131343133675879007 20645477 70 18131349747740449965 20671657 53 18272091561101763368 21119208 17 17989487428888238549 21256008 61 18131915957553027572 21501502 16 18119813512601473128 21637258 2 16056600885814890686 22112679 90 17984429529477050394 22182313 1 18049738604701175370 22289505 5 18261662671858629405 2255824 54 18342172306183915184 22713019 99 18202010927851921414 23114952 82 17823140012609396958 2334 1 17979079615207751552 23402539 116 16443342100424901563 23402655 69 18337382760940904565 23419403 2 17102227639283968608 23526113 38 18041001687306076242 23557571 272 16950860192633314491 23559900 14 18268450065529015892 23590187 302 18411134736240073981 23598291 2 17914627046430272419 25 1 18333730230051553842 25147074 1 18121792621078818634 2748010 2 18049735306176880560 2838139 119 16298958679093931494 29717793 49 17561359591766239709 3060560 45 18413105074194098182 3071541 37 18259988154378084906 4072396 5 18261938692574689626 42630746 31 18272079552294043672 4990 188 18272937145440684039 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 295.82 7.89 1.9 1.15 8.86 0 -0.53 0 -3.6 -1.99 0.4 -0.38 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 590.113 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 24 19 8 21 5 15 9 25 17 16 26 7 12 20 14 10 27 2 22 11 13 28 3 18 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.33 10 0.08 11 0.14 12 0.14 13 0.23 14 0.78 15 0.3 16 0.15 17 0.15 2 -0.23 27 0.37 3 -0.57 4 -0.73 5 -0.14 6 -0.14 7 0.1 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 1 3 acceptor 1 4 donor 6 5 6 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 2