2819650 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 16 16 9 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 2 2 3 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 4 5 6 8 8 16 9 7 17 18 9 10 11 12 13 19 14 20 15 21 15 22 16 23 24 25 2 2 1 1 1 1 1 1 1 1 1 2 2 2 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 0.7355 3.0953 -1.679 0.5095 0.4682 -0.1732 -1.626 2.4271 -2.3146 -2.2959 3.3242 -3.6731 -3.6544 4.5927 -4.3431 4.6069 0.0986 0.1089 -1.7718 3.0909 -4.2088 -4.1761 5.4511 -5.4008 5.4326 0.2728 -1.3622 -2.1976 1.599 -0.9067 0.1176 0.1612 0.2091 -1.0178 1.3843 1.1746 -0.9738 1.4284 0.6162 0.2494 -0.7543 -0.8251 0.94 2.3105 2.2306 -1.8919 2.3808 1.1904 0.2837 -1.4274 -0.6521 -0.0997 0.2542 -1.2014 -1.458 0.8514 0.5161 -0.1405 0.2311 0.4881 0.2356 -0.0821 0.1747 0.566 -0.1104 0.4271 1.336 1.5166 0.7087 0.2756 -0.3045 0.1528 0.8895 -0.3544 0.61 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B064200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.1866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.315 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18333730204387420388 11370993 70 18413668002504157082 11615757 297 15841833373602226978 12107183 9 17762900957504919208 12119455 92 17846211138061608636 12236239 1 17894629253819860049 12251169 10 18410856564341016772 12500047 106 18412539924879668154 12670546 56 18335974307392773640 128620 24 13973964294194765656 13167823 11 18411134731992683410 13675066 3 17603591815475919457 14004511 7 18186805759807525713 15375358 24 18272934911978763559 15375462 478 18342176686971591852 15536298 74 18340770343001664706 17492 89 18189904295175839218 17834072 14 18343586226513101623 17834072 33 18335706078696707404 1813 80 16733268967442082214 200 152 17846775208837931145 20279233 1 18130795554956430038 204376 136 16558747936103188548 20528008 55 18342174466383543058 20645477 56 18409732837703762081 20645477 70 18059296461708123054 21267235 1 18336274491236709987 22485316 2 18333166168007519026 22854114 59 17846778511994783920 23402539 116 18341324544465166533 23557571 272 18131361795102986329 23559900 14 18129944460374824834 265663 24 18341890788162469082 26918003 58 18342453734111086674 2838139 119 16226587617242321469 296302 2 18411702097077298984 351380 180 18273209798475629177 3545911 37 18413392033791116256 42 15 18335421253265450826 4214541 1 18411418392954643536 4990 188 8862947190859003128 5104073 3 18411702084092099841 57005193 9 18409162212300845847 573450 72 18408595950879894179 57812782 119 18272936020159304232 69090 78 18410571773417523003 74978 22 16443923780493167985 77779 3 18412263934855710896 9709674 26 18342183266772182238 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.96 9.18 1.66 0.93 2.86 0.25 0.18 -0.25 -1.36 -0.42 0.03 0.17 -0.05 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 655.195 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 19 21 5 16 7 3 18 12 13 11 15 17 2 6 14 8 4 9 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 1.26 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.11 19 0.15 2 -0.08 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.19 4 -0.65 5 -0.65 6 0.25 7 -0.14 8 -0.02 9 0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 4 acceptor 1 5 acceptor 5 2 8 11 14 16 rings 6 7 9 10 12 13 15 rings 16 0 0 0 0 0 0 0 1 1