22333435 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 16 8 8 8 8 7 7 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 19 19 19 20 20 20 11 16 8 12 17 19 17 18 16 18 31 18 37 38 9 13 14 10 21 22 11 15 12 23 24 25 26 27 28 29 30 16 17 20 32 33 34 35 36 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 0.0394 -3.7317 2.1526 0.1021 2.5766 2.3439 4.4246 -3.6611 -2.3225 -1.1798 -1.4012 -2.7469 -4.8238 -3.8595 0.2102 0.9868 0.776 3.0516 2.781 4.2818 -2.177 -2.3547 -2.7893 -3.0119 -4.8417 -4.7553 -5.7847 -3.0307 -3.9447 -4.7662 2.9006 2.434 2.5177 4.6398 4.5575 4.7953 5.0706 4.8241 2.1756 0.9346 -1.7368 -2.7568 3.2643 0.9141 1.9269 -0.3395 -1.0427 -0.0845 1.2758 1.9122 -1.1738 -0.1789 -0.3911 0.7474 -1.7167 2.1319 -3.0236 -2.8384 -1.899 -1.4227 2.718 2.3318 -2.1801 -1.264 -0.6891 0.3581 -1.1521 0.3991 0.0648 -3.5868 -3.5679 -2.2588 -2.2775 -3.8038 2.7083 0.9945 -0.0749 -0.559 -0.0095 -0.1163 0.0522 0.0221 0.1262 0.1183 -0.2252 -0.1474 -0.1533 -0.1789 -0.4367 1.6342 -0.0859 -0.0418 -0.0738 0.0648 0.0063 0.0786 0.4421 -1.2548 -0.9186 0.797 -0.0056 -1.527 -0.2287 2.1063 2.1293 1.8456 0.0413 0.8795 -0.9071 -0.7788 0.9776 0.0923 0.1624 0.1371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0154C7FB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.6297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266739078226198574 10967382 1 18338796831056051517 10989021 7 18339640032084066842 1100329 8 17907863898741997368 11578080 2 17241872212458867206 11680986 33 18262245507278678226 11963148 33 18046058530525581811 12173636 292 17906166613982481284 12403259 226 18263076630847731084 12553582 1 17832703474373897163 12592029 89 18338518642082666064 12644460 14 18409173211970398306 12916754 54 18412262818591832427 13140716 1 18266187127910401649 13583140 156 16734646775291085169 138480 1 18338796685586105230 14022349 108 18412270527361556346 14787075 74 17842840198852070209 14790565 3 16682884658986040432 15196674 1 18410572869008534991 15219456 202 18335139774125810485 15309172 13 18266464393745439017 15442244 35 18268148660722506769 15502722 9 18410856559861381198 15536298 74 18341892970116690190 16945 1 18263935487163428501 18785283 64 18334296500594885072 19591789 44 18050850219156472504 20028762 73 17335349714704447415 204376 136 18193842775790674041 20510252 161 17550109598626827288 20645477 70 18335127692393336999 21041028 32 18198629834627396224 21339142 51 17831857954147788717 21501502 16 18341051818168064985 21524375 3 18057044824728453556 221490 88 18336270045961304818 22182313 1 18114450193607375269 2334 1 18410293601281225469 23366157 5 18114183012719415190 23402539 116 18126559252624293541 23419403 2 17970047990426753342 23557571 272 17480298973071181646 23559900 14 18267009579434172393 25147074 1 18060418002655260757 2748010 2 18335697200598386549 3091708 16 9329206061574029018 335352 9 18122342372418735581 350125 39 18338520737657635909 352729 6 17976264856444781532 43471831 8 18337950207250298512 458136 41 18265630937982413392 474229 33 18193274315510035645 5104073 3 18410017607183724345 59755656 215 18409166653280887780 6138700 20 18411142408037926502 7364860 26 18411698764435832932 81228 2 17190948151108902872 9709674 26 18334575746130394755 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 382 8.23 3.72 0.77 1.26 0.15 0.21 1.85 0.54 -5.11 -0.07 0.67 0.05 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 789.488 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 221.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 17 14 32 26 25 34 28 5 18 42 4 37 40 21 7 12 33 24 20 3 16 29 2 10 35 11 30 13 38 39 36 8 27 22 19 23 31 41 15 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.69 19 0.28 2 -0.56 3 -0.43 31 0.37 37 0.37 38 0.37 4 -0.57 5 -0.57 6 -0.49 7 -0.8 8 0.28 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 2 8 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 7