69981305 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 8 8 8 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 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 18 9 32 16 33 17 34 5 7 19 20 8 9 8 10 11 13 21 22 23 12 14 15 12 24 25 26 27 28 17 29 16 30 18 18 31 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 -3.97 3.5846 4.5495 -3.377 -2.3231 0.0135 -4.0962 -0.9831 -2.6664 1.4032 -0.33 -1.6698 -5.1905 2.3172 1.8292 3.169 3.6571 4.083 -4.1018 -2.9386 -3.3729 -4.5419 -0.75 0.4122 -1.9232 -5.6818 -4.7781 -5.951 2.0124 1.1498 5.1273 -4.0137 2.8232 4.086 -1.6557 2.6616 -1.4922 1.1276 0.0698 -0.5359 1.2147 0.4399 -1.2764 -0.152 -1.8821 -2.2525 2.2703 -1.0179 1.0845 1.4549 -0.6475 0.5889 0.9296 2.1044 1.4522 0.2483 1.4936 -2.6744 -3.3043 2.3138 3.2607 2.0412 -1.9746 1.7688 0.8776 -2.6244 3.1324 -2.3017 0.5352 0.9184 -1.226 0.2874 0.2981 0.1939 -1.0652 0.1838 0.4227 0.0747 0.3185 0.4329 -1.0587 -0.5255 0.56 0.4452 -0.6404 -0.1549 1.0878 0.5298 -1.855 -1.3283 0.0527 0.3631 0.5362 -2.0358 -0.8413 -0.3054 -0.942 1.0618 -0.2444 0.61 1.2986 -1.5015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BD47900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.2612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18333168367004654133 10498660 4 18334571330920072437 10608611 8 18341051925346984296 10646746 165 18334010609669218076 1100329 8 16969708785102061600 11405975 8 18411139121327681058 11471102 20 18272933795883222604 11543360 7 17060326444807669421 12403259 415 18409453596009604113 12500047 106 18335139795236819054 12507560 40 18411420656470850204 12596602 18 13984960476015234373 12730499 353 18263364694947715377 12969540 114 18042668551851231245 13134695 92 17275384283745299280 13544592 145 18410577245332309484 14866123 147 17047412406204898842 15196674 1 18411704304642970986 15219456 202 18342742961398297346 18186145 218 18412268315426927761 200 152 16988563476630298755 20510252 161 18340491174632999291 20645477 56 18337394936835500769 20645477 70 17846508036508764814 20681677 76 18343018942811182008 21033648 29 18333448729490305369 21065201 7 18186802508327567210 21521239 73 18130488770470563911 221357 26 18200306598729738293 22943178 12 18340772640729806514 23402539 116 18410285900341411060 23402655 69 18202001018982710780 23557571 272 18261958551828537876 23559900 14 18343585123286963130 25 1 18265330617031767895 2748010 2 18339648935340171034 32948 21 18261678077985207446 335352 9 18337672993081761806 4028521 119 18410290290146348317 495365 180 17917134057716913448 5104073 3 18411141359111313282 5281201 14 18341058496594141188 56616090 163 18261958427991625255 633830 44 18341602690631232805 69090 78 18201159969902518311 9709674 26 18269280225844446914 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.82 9.79 2.49 0.95 1.93 0.22 0.15 4.54 2.69 1 -0.22 -0.08 0.15 2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 758.251 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 6 3 4 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 2 -0.53 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 33 0.45 34 0.45 4 0.14 5 -0.14 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 13 hydrophobe 1 2 donor 1 3 donor 6 10 14 15 16 17 18 rings 6 5 6 8 9 11 12 rings 18 0 0 0 0 0 0 0 1 25