69578033 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 9 7 7 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 2 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 4 9 17 6 7 7 8 10 11 12 18 9 17 13 19 20 21 14 22 15 23 24 25 26 16 27 16 28 1 2 1 3 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 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 -5.5926 0.5755 5.2976 -0.0179 2.063 -1.4644 0.6734 2.7097 1.9274 2.8244 -2.1738 -2.1496 2.5545 -3.5683 -3.5442 -4.2535 4.1389 0.1488 3.4536 3.452 2.1572 -1.659 -1.6142 3.1693 1.7886 3.1705 -4.1211 -4.0782 0.0419 1.1344 0.1547 -0.0653 -1.2028 -0.0384 -1.2511 0.0127 1.1422 -2.4732 -0.7865 0.7365 2.4827 -0.7591 0.764 0.0161 0.0912 -2.1893 -2.6873 -2.4068 -3.3317 -1.3928 1.3236 2.4828 3.2565 2.7637 -1.3403 1.3667 -0.0053 -0.1808 -0.0272 0.0106 0.1911 0.0069 0.1993 -0.0028 -0.1824 0.3935 -0.9328 0.9425 -0.3961 -0.9371 0.9383 -0.0015 -0.0162 0.3543 -0.4769 1.2885 0.5292 -1.6744 1.685 -1.3018 -0.5186 0.4642 -1.6693 1.667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425AD3100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.4674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18201437034132653727 11471102 20 18334858316349912134 11578080 2 17842522268024581889 12107183 9 17693663615055542411 12236239 1 18202846547903807123 12251169 10 18413389834593709407 13140716 1 18190739933066399152 13862211 1 18335699408876383706 14251717 144 18408603660573095318 14386348 63 16950286195733870339 14576447 43 18270388494725858511 15342168 16 17825394234658244725 15442244 35 18196374723330368785 15536298 74 18272934882362450270 16945 1 18334295375107744674 17802600 8 18411980264908566953 1813 80 18196382407533777022 18186145 218 18334849562832101125 19422 9 18343864411888040679 200 152 18342735226288719721 20279233 1 16805327677865545283 20612939 158 18334861662166898524 20645477 70 18261669260022255227 21267235 1 18342748428902292551 2255824 54 18409732863420688326 22854114 111 18410013272886858849 23402539 116 17132110239081095581 23402655 69 18411415073250898293 23557571 272 15339126718902700041 23559900 14 18341325677713897611 26918003 58 18187367644888509299 2748010 2 17973735967432932906 34797466 226 16200156551432438480 3545911 37 18411982468469058083 4072396 5 18188195551675185714 474 4 18264489657903308728 5104073 3 18339078318949170475 602551 16 15769478932778499023 77492 1 18202846552251515435 8272917 22 18410296878199023055 84936 182 18057041530631534344 9971528 1 18342739616088434580 9981440 41 17262986460976599560 9999458 23 18113900502829653308 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.62 9.51 1.83 0.85 3.64 0.01 0 0.22 0.05 -2.04 0 0.55 -0.01 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 722.889 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 0.14 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.19 17 0.48 18 0.15 2 -0.62 22 0.15 23 0.15 27 0.15 28 0.15 3 -0.56 4 0.31 5 -0.14 7 -0.15 8 0.07 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 4 5 7 8 9 rings 6 6 11 12 14 15 16 rings 17 0 0 0 0 0 0 0 1 1