1487004 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 17 16 16 8 8 8 8 7 7 7 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 2 2 2 2 3 3 4 4 5 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 6 7 17 18 10 17 13 14 15 11 12 15 10 16 13 24 25 14 26 27 28 29 30 31 16 17 19 20 21 32 22 33 23 34 23 35 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 26 27 28 29 30 31 32 33 34 35 -4.4558 -0.936 0.9919 3.6129 0.1226 -1.7928 -0.316 1.6384 2.1026 2.1383 1.4761 2.5496 2.8335 3.8602 0.911 1.1177 0.3803 -1.9341 -1.6364 -2.9852 -2.4211 -3.77 -3.4879 0.8827 0.9254 2.0389 2.746 2.7074 3.3809 4.4248 4.4861 -0.8127 -3.2145 -2.1889 -4.5966 -2.9253 1.8534 3.6519 -2.7712 -0.5977 3.0362 1.4598 -1.0246 1.8884 3.1852 -2.4758 -0.5885 -3.1619 -1.3633 -0.1843 1.2529 2.0593 0.4984 -0.7779 0.7521 -1.8432 -0.3132 -1.611 -2.753 -2.7858 -0.8043 0.4846 -4.2484 -2.9174 -1.1022 -1.1259 -0.9775 1.7534 -2.8491 -0.1176 -0.8477 1.1327 -0.1792 0.8811 -1.8254 1.071 2.3951 -0.1198 -1.5699 -1.3078 -0.2142 0.947 -0.2524 0.8718 -0.9758 -0.8348 0.0049 0.5712 1.0067 -0.2879 0.5655 -0.7293 -0.3027 -1.0903 0.6815 1.8928 0.9055 -0.2155 -1.1704 -0.0313 1.7376 1.6844 -0.6384 0.9058 -1.4074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0016B09C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.4029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 17755576393007908095 11578080 2 17386006122577124628 12035759 4 18265636371490297308 12553582 1 18192451678901640590 12730499 353 17832428966609944923 13004483 165 17901373503077682355 13083527 12 18338788022188708738 133893 2 17532113703042314756 13931106 250 17685206171409233588 14081887 123 17977934701481092274 14181834 199 18113620126916417910 16945 1 18339092561235153793 17134984 74 17190360424255348511 192875 21 18411694353562513927 19591789 44 17040923633442356731 20600515 1 18198341753969768365 20905425 154 18271814578613358725 21421861 104 18267611107269188937 21452121 199 18339066190198922419 21452121 71 18334863788027581508 22393880 68 18268436921947992861 23419403 2 17911197738314429561 23557571 272 17488749973702056459 23559900 14 18337658823963579011 238 59 17905605858736073363 257057 1 18410853226908873581 2748010 2 16319240965837541997 404807 78 16526936032692896347 463206 1 18125151890895102303 5265222 85 16610293822998758982 59682541 52 17981855809787536359 6669772 16 17337299136104079352 6992083 37 18050301262106281544 70251023 43 18055947443605325983 7364860 26 18263083365240289550 7471813 234 18342163510070119007 81228 2 17975421213346390626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.48 6.43 4.56 1.48 4.45 0.73 -0.17 -5.66 0.72 -2.99 0.03 -0.29 0.57 -1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.817 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 2 20 11 25 29 10 3 32 15 26 8 17 14 33 12 13 7 31 24 16 23 5 30 27 6 21 9 4 22 19 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.22 11 0.3 12 0.3 13 0.28 14 0.28 15 0.72 16 0.14 17 -0.02 18 -0.01 19 -0.15 2 1.37 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 0.18 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.56 5 -0.57 6 -0.65 7 -0.65 8 -0.66 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 9 10 16 17 rings 6 18 19 20 21 22 23 rings 6 4 8 11 12 13 14 rings 23 0 0 0 0 0 0 0 1 1