3526599 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 4 -1 9 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 13 14 14 15 15 16 16 17 18 19 19 12 20 21 9 9 12 13 26 13 20 29 20 21 31 16 11 12 22 23 14 15 19 17 24 18 25 17 18 27 28 21 30 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -0.6287 -4.2725 -5.8214 5.7648 6.2019 -1.5829 -2.9608 -5.0697 5.4647 0.6033 1.8877 -0.5825 -2.761 2.2296 2.7104 4.2542 3.419 3.8999 -3.6879 -4.1099 -4.9582 0.7089 0.4137 1.5843 2.4424 -1.4451 3.6625 4.5255 -2.2371 -3.5537 -5.9275 -1.446 -2.4703 1.861 0.9515 -0.9864 0.6749 -0.8901 -0.315 0.0178 0.3493 0.2615 -0.2652 0.3943 1.288 -0.8446 0.1 1.2068 -0.9256 1.3438 -1.3124 1.0066 -0.1774 1.3954 2.1528 -1.6494 1.631 2.0244 -1.803 -1.5819 2.366 -0.5827 -0.8526 1.131 0.7004 1.832 0.898 -0.9721 0.0931 0.928 1.0489 -1.91 -1.1288 -1.1894 -0.3446 -0.26 -1.2887 0.3118 0.464 -0.5645 -0.164 0.7447 0.5227 -2.8674 -2.1804 -0.1334 -1.9673 -1.29 1.1379 -0.7081 -0.061 -0.5004 1.4022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0035CFC700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.1925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18202560713709481552 10319926 262 18410019818543527711 10498660 4 11023838223349944791 10670039 82 12751245796068202922 12403259 118 18272373104993175269 12507557 5 17847062194537471977 12523318 42 18340491174749634763 12553582 1 15140677011803584189 12596602 18 18409445908192218304 12616971 3 16805611377724901575 12633257 1 17821736039244541509 12670546 177 10015865366581209519 12892183 10 18342457015408104534 13103583 49 18040434382187224809 13668630 136 13767933416215731497 13675066 3 18272095984738496783 13914758 101 17749098990559024343 14251764 30 13984670256352694361 14341114 176 18410864230478000900 14420673 8 18188210879928869834 14528608 73 11455886958060758202 14576447 43 12901541313708802204 15188451 53 18188207719128066075 15238133 3 18273217512954648860 15348495 7 18411136965364985192 15537594 2 16298382448727142554 16988056 13 11155373787513858931 17780758 139 18186799184265453441 17870717 6 8286201643790552305 1813 80 16081377327584333566 18222031 100 15719385174743457556 193927 3 14923942319392465860 200 152 14273732941400302996 20871999 31 9943807781354782085 21033648 29 18060427901832399653 21065198 48 18114470075137614781 21065199 12 18341899588434479199 21637258 2 15791720906885024432 221357 26 8574426504977597631 23198884 109 12103847864728380589 23402655 69 10880003462325985950 23559900 14 18196115277642132559 26918003 58 18411700976154313653 2767999 5 15339113537827331856 2838139 119 13902190391848454362 2871803 45 11314026872776313404 2916195 48 17704348866448795185 312425 54 18259980466344135338 314194 84 15864072083285928356 3472631 163 14333124195651018648 351380 180 18060702767002290597 351380 3 16153428345953185361 3737641 26 16879054257872452458 4259306 186 14129331880364535080 465052 167 15140973841240690921 474 4 15697999638928031367 5104073 3 18041857215201648969 543368 44 13326854435676809851 559249 180 17313101956689560747 573450 72 18040725796440724183 5924683 9 18341895255604229559 7970288 3 15719397252075553921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.9 14.75 1.67 1.46 1.71 0.33 0.13 -1.05 -8.88 -1.77 -0.42 1.07 0.07 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 821.299 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 31 28 33 32 23 8 11 27 34 13 21 14 22 29 7 12 30 24 10 25 9 26 1 18 20 16 17 19 15 3 4 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.2 11 -0.14 12 0.57 13 0.22 14 -0.15 15 -0.15 16 0.13 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.69 21 0.62 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.37 4 -0.52 5 -0.52 6 -0.54 7 -0.54 8 -0.49 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 11 14 15 16 17 18 rings 6 7 8 13 19 20 21 rings 21 0 0 0 0 0 0 0 1 15