647027 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 8 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 9 18 4 6 20 4 7 21 9 19 6 7 8 10 11 12 13 16 14 22 15 23 14 24 15 25 26 27 17 28 18 29 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 2.9697 0.6196 0.6196 1.3152 -1.4587 -0.76 -0.76 -2.8604 2.7701 -1.4618 -1.4614 -3.5386 -3.5382 -2.8418 -2.8412 3.9476 4.9633 4.3171 1.3316 1.0849 1.0846 -0.9347 -0.9344 -4.6148 -4.6143 -3.3743 -3.3735 4.0727 6.0325 4.654 -0.001 1.2292 -1.2291 0.0005 -0.0001 1.218 -1.218 -0.0001 0.0005 2.4233 -2.4235 1.2225 -1.2228 2.4263 -2.4264 0.0014 0.0002 -0.0011 0.0016 2.1197 -2.1193 3.3734 -3.3735 1.248 -1.2484 3.3684 -3.3685 0.0026 0.0005 -0.0022 -1.0487 0.3445 0.3469 0.7359 0.0784 0.1716 0.1733 -0.1283 0.2875 0.0386 0.0397 -0.2342 -0.2352 -0.154 -0.1549 0.9749 -0.0108 -1.225 1.8345 0.4792 0.484 0.0919 0.0936 -0.3911 -0.3927 -0.2468 -0.2485 2.048 0.1444 -2.2514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DF7300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.1417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18187075144356482762 10319926 262 18197752515539374474 10411042 1 18050003591320425371 10493431 412 18269845207723678993 10498660 4 18409163286095462948 10616163 171 18410856564236002406 10967382 1 18267016151208882449 11132069 177 18412824676874234072 12173636 292 18266171725957393613 12186901 62 18412549794667048118 12236239 1 17749105587285840906 12390115 104 18057054506096948657 12403814 3 17386002841295813373 12553582 1 18265325286893574891 13140716 1 18266743669851439993 13862211 1 18338792425153244507 14386348 63 17703794730137491478 14790565 3 18124884447698120649 15042514 8 18336833073799332475 15375358 24 17988918964402517900 15669948 3 18408315584047106050 15961568 22 18120647187951987476 16752209 62 18336815455389654179 16945 1 18410564094321771073 17357779 13 18128238164315057631 17804303 29 18341894138379469337 17870717 6 18200611219448029686 18186145 218 17988926639372036648 19141452 34 17774445018054086759 20510252 161 18343582932225908089 20871999 31 18411141354942835252 21029758 27 18187933945037772923 21065201 7 18412823578059094554 21267235 1 18337397140180480523 21634736 98 18189899905724030628 22094290 60 18411138060460287034 2297311 6 18340780324394735038 23175994 123 17060342941397193681 2334 1 17977942720089691923 23402539 116 18410285913606101534 23419403 2 17201905128187896777 23557571 272 18272091625826790720 23559900 14 18272370829092745510 2748010 2 18051397759152286297 2838139 119 16299488497701338533 3268164 11 18412254047545596716 4175511 318 18041272188873401925 4214541 1 18410855439281118304 474 4 17240208724865781890 5104073 3 18411696604310059040 559249 180 18263358097778267802 573450 72 18261380131993559082 67856867 119 18188488099294350116 77492 1 17676201368993851602 9709674 26 18271811198690452694 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 8.26 2.45 0.85 9.49 0 0.09 0 1.24 -3.5 0.03 0.76 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 803.922 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.01 2 -0.87 20 0.4 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 4 0.92 6 0.1 7 0.1 9 -0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 1 9 16 17 18 rings 6 2 3 4 5 6 7 rings 6 5 6 8 10 12 14 rings 6 5 7 8 11 13 15 rings 18 0 0 0 0 0 0 0 1 1