62233413 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 8 8 7 7 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 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 13 14 15 15 16 16 18 18 18 19 20 20 20 8 18 12 7 12 21 17 19 6 17 34 35 36 10 11 13 14 12 15 16 13 22 14 23 24 25 17 26 19 27 20 28 29 30 31 32 33 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 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 -5.4262 0.9418 0.0031 4.9763 5.8754 5.7177 -1.3625 -4.0936 2.4098 -2.261 -1.8298 1.0447 -3.6265 -3.1953 3.5117 2.5897 4.7623 -6.3206 3.8814 -7.5984 0.2434 -1.9101 -1.1994 -4.2887 -3.5549 3.3671 1.7805 -5.901 -6.5432 4.0768 -8.3131 -7.39 -8.0622 6.7851 6.5272 5.7317 -0.6001 -1.5006 0.513 1.3411 -0.8445 -2.1501 0.2335 -0.3267 0.2442 1.2139 -1.0271 -0.3383 0.9339 -1.3073 -0.5821 1.6184 0.0105 0.4906 2.1124 -0.0344 1.4425 2.1987 -1.8379 1.7158 -2.2907 -1.6542 2.3151 1.2321 0.9687 3.1759 0.7757 -0.5279 -0.7836 -0.4074 -2.6837 -2.1914 -0.2824 0.6826 -0.0876 0.0665 -0.234 -0.6237 -0.1368 -0.2348 0.2224 -0.5577 0.2353 0.3054 -0.6068 0.1862 0.0312 0.3358 -0.0391 -0.0667 0.2518 0.5523 -0.4199 -0.856 0.5717 -0.9666 0.4771 -0.0528 0.521 0.6248 -1.027 0.3428 0.7221 1.5074 -0.0979 -0.32 -0.3099 -1.642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B59B4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.0971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15791731892794741453 12166972 35 18187086156610977437 12236239 1 17989204867448345213 12403259 415 18040987440952471565 12616971 3 17918265472119216797 12730499 353 18260268538074445514 12916748 109 18259701198938688904 13081056 2 18335135405954348380 13167372 99 18131357375718925577 13533116 47 18202562874062083634 1420 363 17966971629943446705 14251752 14 17203329979615240825 14251764 46 17603866706736990827 14341114 176 18408605876623466669 14933364 13 18408605864265916497 15048467 5 18272652359904245577 15196674 1 18337107976879591307 17844677 252 18412549790536052692 1813 80 14333134095771890176 200 152 17989204854130900808 20281389 69 18410009940620160233 20645477 70 18343302548862006334 21150785 3 16732710449953016886 21267235 1 18408890611416720133 21315763 28 18342738520966531161 221357 26 18411135823072716484 22224240 67 9007048046871429532 2297311 6 18113621162230376613 23035841 295 18333731312705241211 23402539 116 18131625708348521685 23536379 177 18059857264140524593 23557571 272 17458623367954085605 23559900 14 18337104661186035416 29717793 49 17775008985629329332 3004659 81 18335138675041346706 328311 84 18334863809729485755 335352 9 18410293622587328639 3545911 37 18113898256303378731 4073 2 18115310106432403490 4214541 1 18410291393494163373 4463277 17 18408039615983366181 5104073 3 18336542827918681153 542803 24 17988924487783351017 59755656 215 18187083918843098195 59755656 520 17095519617432665307 633830 44 18041552650422498602 77779 3 18410572916058184740 9709674 26 18263364853434555842 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.93 16.99 1.7 0.71 11.48 0.07 0 -1.29 0.15 -2.26 0.02 0.14 -0.01 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 804.675 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 12 6 3 5 10 9 13 14 4 11 7 2 17 15 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.41 18 0.28 19 0.16 2 -0.57 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.55 30 0.15 34 0.4 35 0.36 36 0.36 4 -0.62 5 -0.51 6 -0.71 7 0.12 8 0.08 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 4 5 17 cation 6 4 9 15 16 17 19 rings 6 7 8 10 11 13 14 rings 20 0 0 0 0 0 0 0 1 7