6454 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 15 15 17 17 12 13 16 12 16 27 13 16 28 7 9 12 13 8 11 18 10 19 20 15 21 22 14 23 24 14 25 26 17 29 30 31 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 7 6 8 11 18 3 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 -0.7414 0.7458 3.6334 1.4656 2.2088 0.0165 -1.4116 -1.8272 0.2947 -3.3006 -2.4334 0.1783 0.9901 -3.4653 0.0876 2.5188 1.0397 -1.5697 -1.2496 -1.6937 1.3291 -0.3188 -3.5147 -3.9618 -2.4145 -4.3391 1.636 2.927 -0.908 0.8186 2.0495 -1.706 1.2173 -1.751 -1.6585 -0.1978 0.2098 0.3569 -0.8002 1.2887 -1.0723 0.2785 -1.1434 0.4524 -0.4993 2.6567 -1.2273 3.5956 1.2915 -1.7194 -0.5315 1.1912 1.1644 -2.1448 -0.5648 0.8359 -0.6554 -2.4879 0.0496 2.9491 4.5862 3.3962 1.4009 -1.9595 0.0172 0.7771 -0.9011 0.1221 -0.3819 -1.3023 1.1841 -0.9978 0.7103 0.8073 -1.0267 0.3692 0.6208 -0.0206 0.5808 -0.9343 -1.1544 -2.3571 1.5441 2.0834 -1.0162 -1.7075 1.6354 0.9851 1.339 -1.5761 0.3005 0.1986 0.9221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000193600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.2948 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18190439624189415796 12423570 1 15607158843108546413 13132413 78 18342177734838357345 13464514 151 18268720591410683793 14142880 1 17756705235452846380 14617773 55 18120109298762466428 14761567 1 17974037172914557556 14817 1 12295695949269146204 15852999 172 17539386035998725239 16945 1 18268136729202917261 20361792 2 18200865214955026263 21296965 67 18341890749354789088 21524375 3 17338993470584754321 22112679 90 18128276517930054833 23402539 116 18265048046902174454 23419403 2 18119776245429014188 2748010 2 18125975248741128593 3250762 1 17976262665937854763 3286 77 18335708294868255051 474 4 17981320411231484321 528886 8 17313944100242965895 6992083 37 17917441873828238401 7364860 26 18269829994421482249 74978 22 18271517689452482543 81228 2 17984712112175833416 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 322.28 4.31 2.78 1.38 1.91 2.64 0.32 -2.42 0.48 -2.36 -0.74 0.11 -0.06 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 689.204 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 12 3 7 10 11 14 2 4 9 5 13 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 0.14 11 -0.29 12 0.57 13 0.57 14 -0.29 15 -0.29 16 0.69 17 -0.3 2 -0.57 25 0.15 26 0.15 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.49 5 -0.49 6 0.12 7 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 7 8 10 11 14 rings 6 4 5 6 12 13 16 rings 17 1 0 1 0 0 0 0 1 5