16779 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 17 17 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 13 14 15 16 16 17 18 19 20 21 22 14 17 18 20 21 13 27 15 28 12 11 12 23 12 13 14 15 16 17 18 20 21 24 19 19 25 22 22 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 2 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 -1.7308 -4.5733 -4.7938 5.1377 4.6169 -1.745 2.1481 -0.1687 0.5297 -1.816 1.9419 -0.4194 -2.4409 -2.5238 2.7273 2.507 -3.7732 -3.8562 -4.4809 4.1163 3.8961 4.7008 0.1515 1.9467 -5.5202 5.7841 -0.8317 1.2668 2.6277 -2.7055 2.0838 -1.1337 1.2395 -1.9644 -1.0948 0.9146 -0.0798 0.1771 -0.0418 0.3813 -1.0165 1.1477 -0.5537 0.5122 -1.2394 0.9245 -0.269 -0.5102 0.5557 0.0445 -0.4718 0.9253 -0.4449 0.0791 -1.6812 -1.4341 -0.8268 0.7739 -1.608 -2.2516 2.554 1.3819 -2.2399 1.7934 -0.2138 0.326 -0.1089 0.7045 0.6876 -0.3832 -1.1285 1.0283 0.3401 -0.7308 -0.3689 -1.0084 1.1487 0.1304 -1.0703 1.8529 -0.6387 0.2257 1.5458 -2.0197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000418B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.7601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 16950559987035220017 10366900 7 18201728301829204814 10912923 1 16515401876079154736 11089746 13 16877951564016547988 11796584 16 18263082128807335618 12236239 1 16515397465669974657 12390115 104 18192714450177258357 12403259 415 18272373083243681138 12616971 3 15864343614938731665 12788726 201 16589733354647739603 13544653 18 17632302271648129945 13583140 156 18341879771946102594 13760787 5 16415478259389186768 13911987 19 17273119418536170144 14294032 229 17750233622256206157 14386348 63 18273500082635979119 14910302 57 18261951839047901126 15375358 24 18201994434671011584 15961568 22 18115588291929084308 16752209 62 17967816080353622259 17349148 13 16877657967871929562 17818456 19 17461137878053847104 17870717 6 18338527365113907879 18186145 218 18341898458879179401 19433438 15 16805318868871757685 200 152 16630525102909650245 20511986 3 16588295120909317468 20600515 1 18260534632873950541 20645477 70 17489301967462742620 20871999 31 18113903771236513855 21033648 29 18201430381185568232 21033650 10 17968672514054420456 21065201 7 18334575728797518762 21728266 224 17822836671848414643 22393880 68 18410577245238026502 23175994 123 17988926686796291377 23402539 116 18114450215345844941 23557571 272 18409731767956185933 23559900 14 18338237059758153134 2838139 119 14419232363572112527 341906 21 18114176428408242268 34797466 226 18410298050909756796 474 4 15337402788118717490 5104073 3 17418103070510705626 5283173 99 18341325587762911369 573450 72 17603575335686223065 59755656 520 18196104248577572497 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 439.51 12.11 2.19 2.05 3.57 0.01 0.05 0.89 2.11 -4.56 0.11 4.03 -0.05 2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 907.491 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 256.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 7 9 3 6 8 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.09 11 0.12 12 0.54 13 0.08 14 0.18 15 0.08 16 -0.15 17 0.18 18 0.18 19 -0.15 2 -0.18 20 0.18 21 0.18 22 -0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 3 -0.18 4 -0.18 5 -0.18 6 -0.53 7 -0.53 8 -0.57 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 10 13 14 17 18 19 rings 6 11 15 16 20 21 22 rings 22 0 0 0 0 0 0 0 1 19