12776998 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 16 8 8 8 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 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 15 16 17 17 17 2 3 4 10 31 6 7 12 10 11 8 13 9 15 11 17 14 18 16 19 20 21 22 16 23 24 25 26 27 28 29 30 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 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 31 2.8242 2.7748 4.0948 2.4237 -0.7687 0.1894 -2.1351 -2.5508 -1.6084 1.5558 -0.2469 -0.3324 -3.1826 1.9715 -4.0095 1.0292 -2.0289 0.4359 -1.0275 -4.2182 -3.0617 -3.0869 3.0197 -4.4862 -4.2322 -4.5003 1.3532 -2.5848 -1.166 -2.6352 2.9561 0.7989 1.4935 0.104 1.7867 -1.1341 -0.0929 -0.8098 0.5219 1.5458 -0.4173 1.242 -2.469 -1.8838 -1.7491 0.8567 -2.773 2.9796 2.0816 -3.304 -1.5425 -2.5452 -2.4739 -2.0316 0.4404 1.9256 0.4681 -3.8098 3.2275 3.6544 3.203 0.89 -0.0747 1.4013 -0.182 -1.0597 -0.0002 -0.0255 0.0165 0.0084 -0.0165 -0.0424 -0.0334 0.0075 0.0431 -0.0343 0.0261 -0.0094 -0.0248 -0.0006 0.0291 0.0069 -0.8226 0.9616 -0.0435 0.9207 0.0484 -0.8731 -0.0018 0.8854 -0.0596 -0.909 2.1597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C2F62600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.9145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17473827707012679526 10498660 4 18408888472539201565 10608611 8 18194118521465407285 10967382 1 18338237059531221613 11132069 177 18410569621607317737 11680986 33 18338240336396505411 12403259 226 18342735269095948594 13140716 1 18266465480477692601 13380535 21 18340213998660147043 13380535 76 18408886217670749882 13897977 150 18411134710654724007 14178342 30 18336538314045559720 14223421 5 18337957775098738099 14614273 12 18260823766029882101 14648413 74 18049164371478491547 14790565 3 17976844282573719433 15196674 1 18410294743869022782 15442244 35 18049722914705984650 15536298 74 18270681952782494670 15775835 57 18343024371623366435 16945 1 18194121815758252735 17804303 29 18412826902405680682 193761 8 18266179422564960071 19591789 44 18194407916362058627 20510252 161 18270684293381467664 20511035 2 17983842407078739967 21501502 16 18267300928709592443 21524375 3 18342176656917422070 2334 1 18410576236036405431 23366157 5 17969511398783013934 23402539 116 18270392922805258382 23419403 2 15744349435870337771 23463225 33 18334292067682376346 23493267 7 17894915169413044354 23558518 356 18117566132720572633 23559900 14 18272938263266707236 238 59 16527753519502973029 2748010 2 18410581699219053255 335352 9 17762056540769199503 34934 24 18411694396834050463 350125 39 18265902366887875568 43471831 8 18335415777056178162 53812653 166 18342455937139204552 58051976 378 18411980234764161701 589210 1 18265896852313430239 7364860 26 18198342849408215142 7832392 63 17403455174483111889 81228 2 17764860690736659738 9709674 26 18268150864299445967 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 336.09 5.7 3.1 0.74 0.24 0.4 -0.07 -1.73 -0.07 -0.46 0.02 0.33 -0.23 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 718.266 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.01 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 0.14 16 -0.15 17 0.14 18 0.15 19 0.15 2 -0.68 23 0.15 27 0.15 3 -0.65 31 0.5 4 -0.65 7 -0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 10 12 14 16 rings 6 5 6 7 8 9 11 rings 17 0 0 0 0 0 0 0 1 1