3163694 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 35 36 37 38 39 40 8 8 7 7 7 6 6 6 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 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 21 22 22 22 23 23 23 11 21 7 11 24 8 9 10 21 30 8 10 15 9 12 11 14 17 13 25 16 20 16 26 18 27 28 19 29 19 31 32 33 34 35 22 23 36 37 38 39 40 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 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 32 33 34 35 36 37 38 39 40 -0.1283 -4.2074 1.8852 0.8603 -2.0833 -1.3048 2.6987 0.0936 2.1781 -2.3352 0.5952 4.0097 4.8141 2.9954 -1.5785 4.308 -3.6424 -2.8857 -3.9177 6.2163 -2.9992 -2.3043 -3.2678 2.272 4.4013 2.6137 -0.7827 4.9259 -4.4982 -1.1135 -3.1001 -4.9351 6.8935 6.3103 6.5388 -1.551 -1.786 -4.0253 -2.729 -3.7872 -1.2294 1.9198 -0.4188 -0.6798 0.9352 -1.365 -0.1087 -0.954 -0.2564 -0.4286 -0.8752 0.3269 0.6195 0.0403 -2.7204 0.476 -0.8486 -3.1403 -2.2044 1.0848 1.9967 3.3285 4.5018 -0.3308 0.433 -0.0646 -3.459 0.6993 -0.1932 1.1867 -4.1959 -2.5331 0.2264 1.6601 1.7397 3.4721 3.28 4.388 5.4373 4.5846 -2.4886 0.2545 -1.7202 0.8758 0.0189 0.1257 -0.6276 -0.1355 0.6578 0.1938 -1.5686 -0.8311 0.2686 1.7533 0.3032 1.5598 0.44 0.5495 0.6179 0.0649 0.0571 -0.1841 -0.1847 -2.6554 -1.8398 2.766 0.2514 2.4255 0.5086 -0.1561 0.6876 0.8096 0.0159 -0.8625 0.8815 0.5989 -1.1486 -0.9673 -0.3636 0.7757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030462E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18340193134394845458 10937287 8 17977381634342760633 11049842 53 18044401356175226526 11552529 35 18189042239536617890 11582403 64 17340360949437369811 11595378 159 18113900459231231289 11725454 13 17917135118241733967 12107183 9 17900810566657906066 12173636 292 18337106744751459237 12236239 1 17458903854920051722 12403259 415 17917724499798259414 12596602 18 17531528805800619104 12788726 201 18043549389044567043 12892183 10 18335977640830987106 12930653 34 18410012126241743954 12969540 114 16774072973482919924 13583140 156 18130495405968676138 13911987 19 16773801428428542516 13965767 371 17462850869877926061 13994607 96 18340474630224147109 14178342 30 18260833682729910854 14739800 52 18337092558796903648 15961568 22 17978223095619020456 16988056 13 16100494210066242157 17876694 64 17894923965906869789 18219364 16 17060058189561032146 18915476 22 17131846312897658279 200 152 16009294530899987906 20600515 1 18053685817207037035 21033648 29 17632007628850108576 21033650 10 18189641413707904544 21304303 282 18119781679031551159 21427221 339 17750508477817452992 21591340 35 17190664476978003705 22182313 1 17774736302672154924 22956985 138 16819400636480265571 23366157 5 17107914657157788279 23402539 116 18269552896349301559 23557571 272 18343312486614248399 23559900 14 18341061713815257774 238 59 16557891313313331636 3633792 109 17604688011880021151 469060 322 18264231230264136059 57124632 79 17542782015359222753 7808743 9 18409169870296470368 84936 182 17548697375068464881 90316 7 18338239392073295811 9849439 229 18048315536082021053 9981440 41 18189898609224071985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 10.21 3.76 1.42 11.51 4.05 -0.52 3.8 2.33 -8.06 0.12 1.21 -0.45 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 970.619 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 18 14 11 8 17 7 16 9 10 12 2 15 13 5 6 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.57 10 0.12 11 0.63 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.57 22 0.06 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 4 -0.63 5 -0.55 6 0.09 7 0.12 8 0.36 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 7 8 9 11 rings 6 6 10 15 17 18 19 rings 6 7 9 12 13 14 16 rings 23 0 0 0 0 0 0 0 1 8