439246 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 8 8 8 8 8 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 13 13 14 14 15 15 16 16 18 18 19 19 6 11 10 12 30 17 31 20 32 7 8 21 10 22 23 14 15 10 11 12 13 16 17 24 18 25 19 26 17 27 20 28 20 29 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 6 1 7 8 21 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 0.0447 1.7541 4.1136 4.2929 -6.2197 -0.6674 -0.246 -2.1517 2.0471 1.2358 1.406 3.4401 2.1633 -2.9682 -2.7007 4.1909 3.5546 -4.3355 -4.0681 -4.8856 -0.4339 -0.7758 -0.4287 1.6712 -2.5547 -2.0793 5.2759 -4.9672 -4.4839 5.0694 5.2355 -6.427 -0.789 2.9394 1.8515 -2.8906 -0.5953 0.3322 1.6333 0.0844 0.597 1.8296 -0.6441 0.6689 -1.8163 -0.0407 -0.0184 -0.5072 -1.7467 -0.2692 -0.2468 -0.3721 0.384 2.4841 1.6248 -2.7841 0.0372 0.0645 -0.4618 -0.366 -0.3278 1.6789 -2.6582 -0.6383 -0.1534 -0.0655 0.1138 -0.0094 -0.2336 0.393 -0.2872 0.2254 -0.0248 -0.0979 -0.0793 0.054 -0.0889 1.3488 -1.0523 0.0647 -0.0116 1.1943 -1.2068 -0.0834 1.4669 0.1556 -1.3676 -0.1458 2.3507 -1.9395 0.125 2.0731 -2.2075 0.1617 0.0493 -1.1829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B3CE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.1464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194401096497499894 10912923 1 17775289374169302715 11471102 20 18409167739986922888 11796584 16 16515682217453739826 12107183 9 17911812266988603433 12236239 1 17846782927527132233 12553582 1 18340770347454809686 12670546 56 17846780715271218321 13134695 92 18411134740508959964 13140716 1 18051691341700314056 13167823 11 18130787863002487727 13533116 47 18272650164722211747 13544592 145 17966972716770788683 13544653 18 18335425625310108060 13862211 1 18338234865420683466 13955234 65 18340485685327503208 14386348 63 17821730550577017571 14739800 52 16629947941436961896 14790565 3 17904208371068351932 15196674 1 18410573942260151277 15375462 189 18060137647747350688 15848702 151 18412829058120703567 15961568 22 16154277250766570276 16945 1 18410295852155461268 17349148 13 17846780711028842527 17357779 13 18114170922175851245 1813 80 18200606786772715838 18222031 100 18271244928563761478 200 152 18272086102577871905 20028762 73 18130783430206797126 20279233 1 17749392581021324323 20645477 70 18335135392905805654 21065198 48 18131358488072886857 21065201 7 16588021308006322843 21267235 1 18341056233378757550 21641784 216 17969523545145804468 221357 26 18261384530156296565 221490 88 18335983052420961404 22182313 1 18262780892622565436 22224240 67 18200020885253010696 2255824 54 18270403909495216028 22646028 1 17988924470476783875 23175994 123 18113341899341203757 23557571 272 17167855357525519293 23559900 14 17385448725726135674 2748010 2 18265604391306515124 2871803 45 18114181891432511050 312423 11 18269850739150516656 33824 294 18409164437578864202 345986 75 18059008367991254122 34797466 226 16515980223633069207 42630746 31 18341893026251990796 46194498 28 17531249495308006709 465052 167 18342462534140925783 474 4 18126564750224870688 5104073 3 18339643343424822625 5281201 14 18040434378108529413 573450 72 17203611476061435011 602551 16 15051441769301100109 77492 1 17775571965848046505 7970288 3 18266457603160356258 8272917 22 18412266159332382645 9709674 26 18188495786689594355 9981440 41 17334760372181838777 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 10.82 2.18 0.93 8.91 0.34 -0.06 -3.88 0.02 -3.74 0.09 1.12 -0.04 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 848.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.36 10 0.42 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.08 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.53 5 -0.53 6 0.42 7 0.06 8 -0.14 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 1 6 7 9 10 11 rings 6 8 14 15 18 19 20 rings 6 9 11 12 13 16 17 rings 20 1 1 0 0 0 0 0 1 42