5202 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 8 7 7 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 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 12 25 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 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 2.7352 0.1121 -4.2402 -1.1857 0.1487 -2.3744 0.9428 -1.1761 -3.0873 0.7591 2.3223 2.1379 2.9057 -3.0828 -2.0842 -1.9688 0.4109 -3.4225 -2.3888 0.1635 2.9207 3.9762 -4.6455 -3.9363 2.0601 2.462 -2.3478 1.5678 -0.604 -0.1361 0.2167 -1.2499 -1.9673 0.7369 1.132 -1.1586 1.2386 0.1096 -0.3736 1.0654 -2.7018 -3.2968 -0.1074 1.3212 2.0149 -2.0371 0.2086 1.9395 2.3734 3.1324 0.0975 -0.1123 -0.288 0.3372 0.1781 0.644 -0.103 0.1523 -0.6178 0.2466 -0.3198 0.032 -0.2468 1.2406 1.2769 0.1846 -0.2895 -1.2312 -1.2284 0.4625 -0.5368 -0.4111 -1.1461 0.2574 0.2995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000145200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.5078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18337389344640596151 10149128 76 18410854395103041869 10608611 8 18337674216931072105 11206711 2 17910678996469409574 11471102 20 18266457616276210541 12654215 9 18263362482190244980 13380535 76 18412541041624068378 13380536 305 18338798918362509134 13897977 150 18410293601381374237 13922767 16 18410569544361060504 14325111 11 18410575115012758097 14648413 74 18337678606566892858 14897335 6 18341044215627369776 14911166 2 18340778035409184038 15279308 100 18409455807833261748 16945 1 18341343188506806586 18186145 218 18272662224721294849 20606313 2 18266739086794319639 21501502 16 18338510971039135358 21524375 3 18334571339467529659 21639500 275 18338505340568950205 2334 1 18196377133018128778 23402655 69 18270674256596765325 23559900 14 18200052719861500948 25 1 18337110055918036775 2748010 2 18268723864275600326 3060560 45 18270113488138525543 528886 8 18411979143905901802 63268167 104 18342463607813638699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 251.7 5.24 2.31 0.7 3.65 0.13 0 -3.34 -0.75 -0.55 -0.03 0.17 -0.02 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 542.645 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 16 0.15 17 0.27 2 0.03 20 0.15 21 0.15 22 0.15 23 0.36 24 0.36 25 0.45 3 -0.99 4 -0.18 6 0.18 7 -0.15 8 -0.3 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 4 5 7 8 rings 6 5 7 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 8