5352903 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 8 8 8 8 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 3 3 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 13 14 14 14 15 6 13 7 14 8 19 15 9 10 11 8 9 8 10 16 17 12 18 15 20 21 22 23 24 25 26 27 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 11 5 18 12 15 20 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 -2.9126 -0.4864 -2.8309 4.1553 0.5457 -1.7672 -0.5434 -1.7223 -0.6332 0.5906 1.7282 2.9168 -2.8738 0.7566 3.0766 -0.61 1.5252 1.6219 -3.548 3.7757 -2.1656 -2.6877 -3.8675 1.0255 1.5528 0.6221 2.1778 -1.3391 2.7695 1.4228 -0.1318 -0.6892 -0.6615 1.4111 0.7295 -1.3708 0.7018 -1.4288 -1.4248 -2.7596 3.3883 -0.6172 -2.4523 1.1873 -2.0319 0.7867 -1.9584 -3.2063 -3.0722 -3.1326 3.2265 3.084 4.4674 -0.4638 0.3702 -0.0413 0.5593 1.1551 -0.6189 0.0789 -0.1292 0.1725 -0.3169 -0.525 -1.0314 -0.3906 0.2491 -0.3673 0.8355 -0.4066 -0.7872 -1.9295 0.7259 -0.7783 0.9553 -0.7842 0.5186 -1.4167 0.3208 -0.2379 1.4535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051ADC70000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.5655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 17168686635724398186 10989021 7 18267025131637455631 11132069 177 18341049618891381040 11578080 2 17314769970798432940 12382932 28 18340488876482656074 12553582 1 18266477553551977967 12644460 14 17976278033662915371 13083527 12 18051965115489380895 13140716 1 18411143523584808696 13214271 11 18342729715735058726 14022349 108 18051413165036836720 14787075 74 17751918266879029242 15490181 7 17403739943683804149 16945 1 18193004715943714927 17804303 29 17835810698935589694 18380122 1 18130787828695646438 19049666 15 17623573047446689054 193761 8 18267597973254110981 20388701 513 18265613191309122828 20510252 161 17909551653506575720 20645477 70 17977947122774925671 20871998 184 18272932704397417095 21501502 16 18265626548857951301 21501925 9 18340206409479724455 21524375 3 17189250496449936572 21650355 55 18335692815436744826 2334 1 18339090387823082853 23388829 49 18055624272832306854 23402539 116 18197487429614694997 23419403 2 17827607525657354461 23557571 272 18271816687516095678 23559900 14 18268718204031223494 2748010 2 18271538493725704711 3071541 236 18043809775731639989 3071541 37 17687187899616234263 43471831 8 17617099552083350033 528862 383 17905889532319009452 5902787 121 18189900987982293459 7097593 13 17755282493350719850 7364860 26 18051703435842448517 81228 2 18196104252270808469 81539 233 17469602270725144951 90316 7 18262512590014996416 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 5.03 3.3 0.89 2.25 2.49 0.03 -3.09 1.87 -1.06 -0.28 0.58 -0.16 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 592.499 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 11 3 9 7 10 1 5 6 8 12 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.28 14 0.28 15 0.5 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.36 20 0.15 27 0.06 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 15 0 0 0 1 1 0 0 1 2