3609606 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 41 42 43 44 45 46 47 48 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 24 24 25 26 26 13 14 20 26 23 26 6 8 9 12 15 36 7 10 27 11 12 13 28 29 14 30 31 16 17 15 18 19 32 33 34 35 21 20 37 22 38 24 39 40 41 42 23 25 43 23 44 25 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 4 7 10 27 3 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 41 42 43 44 45 46 47 48 1.6349 -3.3672 -5.0759 0.6376 2.2468 0.1696 1.106 2.027 -0.2279 -1.2677 1.8153 1.3653 2.4888 0.2872 2.5394 -1.5571 -2.2369 1.9354 0.8885 -2.8734 3.381 -3.5624 -3.8492 2.7735 3.4843 -4.763 0.1949 2.0917 2.7548 -1.2573 -0.2466 2.5119 3.5014 -0.3199 0.2329 2.6305 -0.8203 -1.9856 1.392 -0.2007 1.1601 1.3197 3.9346 -4.334 2.8683 4.129 -5.3549 -5.0435 -4.3791 1.2698 0.8491 -1.7639 2.2077 -0.71 0.4891 -2.1314 -2.9482 -0.3005 0.9686 1.2373 -3.2403 -4.0385 2.068 0.3089 -0.5539 0.6031 1.1643 0.6635 2.8229 -0.1848 0.4231 1.3491 2.4416 1.3845 -1.1248 -2.5006 -1.3247 -2.7298 -3.3337 -2.9034 -3.5591 -4.9427 -3.7289 2.9252 0.4997 -1.0343 -0.2333 1.2662 0.2034 1.9561 3.6737 -0.3723 1.0734 3.0073 0.8491 2.4439 -0.4991 -1.9027 -0.2561 0.019 1.6399 0.9165 0.9402 0.3255 0.1087 0.6307 -0.1645 2.0344 -0.6157 -0.8265 0.3019 -0.576 1.597 -1.52 3.4292 -0.7888 -0.5228 1.3563 0.1514 -2.3567 -1.8636 -1.5582 1.9369 1.3587 0.2316 -0.1933 1.1368 -1.6593 -0.348 -0.7159 -1.8775 2.2398 -1.3428 2.5383 -1.9477 3.4688 3.878 4.0507 -0.1399 2.0943 -3.4036 -2.5313 -2.3094 -1.5787 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0037140600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18051162416150413273 10764073 3 17038892354476932520 11045515 52 17689156707945131615 11101153 10 17690016544268468214 11578080 2 14788635288997034878 11640471 11 17461137014596667332 12160290 23 17834958950584915618 12633257 1 13624075578053903176 13134695 92 18055902204429466447 13149001 5 17557720336668397032 133893 2 18265067833330723811 13681431 1 18122628245220462858 13911987 19 18048622346960106726 14004458 79 17401468846429304302 15210252 30 17321272203465922596 15463212 79 17684090562724066704 16988056 13 17902776484384207405 17899979 19 18115037291033057422 1813 80 17556304968618889895 21304303 282 17623815292007235686 21452121 99 17911793880127918968 21756936 100 16590847216457920828 22149856 69 18411128136188682109 23114952 82 18261681363571774725 23419403 2 17477158823501155616 23559900 14 18042679508312575311 238 59 18413109446354695935 25222932 49 15687512634925631791 26353 1 17762622784999674590 298252 57 17970076749506849576 3380486 77 17462569395012330010 350125 39 18340207521617986346 3729539 64 18049759319597885758 44802255 64 17465705499075324734 46194498 28 18188772726365210215 469060 322 17903074779064693687 495365 180 18339067229676096117 5081480 168 17900560981576095085 633830 44 17703247211843627929 6442390 28 18124888003830145803 6443956 14 18053096220685440239 7471813 234 17843958139841362315 81228 2 17259348194026871258 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 7.06 4.22 2.36 7.94 6.24 1.16 -5.99 -3.25 -3.89 -1.5 -0.69 -1.6 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.579 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 8 5 7 9 3 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.56 10 -0.14 12 -0.33 13 0.28 14 0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.56 3 -0.36 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 5 0.03 6 0.59 7 -0.18 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 2 3 20 23 26 rings 5 5 7 11 12 15 rings 6 1 4 8 9 13 14 rings 6 10 16 17 20 22 23 rings 6 11 15 18 21 24 25 rings 26 1 0 1 0 0 0 0 1 1