148189 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 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 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 18 18 18 7 29 10 17 36 5 6 7 8 6 19 20 21 22 10 11 9 13 12 14 12 23 24 25 15 26 27 28 16 17 16 30 18 31 32 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 7 1 10 4 11 2 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 -3.4154 -1.486 3.3846 -1.7151 -2.7765 -2.3002 -2.1157 -0.2433 0.6846 -1.1477 -2.1337 0.2555 0.0825 2.1504 1.3432 2.5211 3.0371 3.8746 -2.5268 -3.7816 -2.9849 -1.6936 -1.1612 -2.8761 -2.4131 -0.6427 0.0729 1.0429 -3.6619 1.373 2.588 3.9685 4.6698 3.9872 4.0346 3.833 -0.8655 -2.7336 1.8393 0.8788 1.9535 1.208 -0.4566 1.2372 0.2535 -1.5631 -0.3411 -1.1397 2.6927 0.2417 -1.9132 -1.0576 1.4336 -1.668 3.0053 1.7491 0.5117 1.7535 -0.0462 0.397 -1.2951 3.1561 3.2342 2.8481 -1.6625 -2.9914 2.2707 1.2117 -0.9191 -2.2075 -2.3747 1.0928 0.0354 -0.1136 1.0949 -0.1913 -0.3567 -1.5641 0.4595 -0.0558 -0.1212 0.0348 1.9868 -0.146 0.1559 -0.1743 -0.2252 -0.2523 -0.2208 -0.3461 -0.3024 -0.0035 -2.0328 -2.2792 2.3942 2.3108 2.4491 0.8331 -0.7946 0.6469 0.5349 -0.2161 -0.7613 -0.753 -0.2915 -1.2922 0.4751 1.5281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000242DD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.1547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410008819248314180 10863032 1 18413106139319503197 10967382 1 18338800133949023772 1100329 8 16175944888122400744 11132069 177 18195246839428307696 11578080 2 16698886104822948497 11680986 33 18410851036934365108 12382932 28 18340487888787832208 13140716 1 18337955575769462840 13294875 104 16883828233848250481 13296908 3 18335141977275176288 13897977 150 18337950074006254597 14223421 5 18267303308242787274 14614273 12 18338229500188444191 15219456 202 18410572877350712036 16945 1 18265062516224559861 17804303 29 18339085874356065950 17844478 74 18041580103600156291 18186145 218 18191294988353362085 200 152 17988915635723846463 20510252 161 18413108355375071497 21501502 16 18410013229979085220 21524375 3 17753326470421978837 2334 1 18409731767871504140 23402539 116 18197486329612469838 23419403 2 17343754223036659395 23493267 7 17459198390923574776 23559900 14 18268991995680712862 25 1 17684925809013792389 2748010 2 18408889507583803444 335352 9 18122344579989409422 350125 39 18337682935540421246 528886 8 18195240014788421841 7364860 26 18272091604510229302 74978 22 18339359673967671262 81228 2 18114465681538869587 8809292 202 18188779318654582386 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 5.4 2.74 1.07 2.72 0.22 0.28 0.11 -0.1 0.21 0.01 -0.63 0.14 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 767.453 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 10 0.49 12 0.01 13 0.14 14 -0.14 15 -0.15 16 -0.14 17 0.42 18 0.14 19 0.1 2 -0.57 20 0.1 21 0.1 22 0.1 29 0.4 3 -0.68 30 0.15 36 0.4 4 -0.05 5 -0.2 6 -0.2 7 0.44 8 -0.18 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 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 9 12 14 15 16 rings 6 4 7 8 9 10 12 rings 18 1 1 0 0 0 0 0 1 1