441467 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 37 8 8 8 8 8 8 7 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 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 14 8 26 9 27 10 28 13 37 18 9 10 19 11 20 12 21 13 22 23 24 25 15 16 18 17 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 3 9 10 19 1 1 9 4 8 11 20 1 1 10 5 12 8 21 2 1 11 1 9 13 22 1 1 12 1 2 10 23 1 1 14 2 15 16 18 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 36 37 0.1806 -1.4416 3.1985 3.8199 0.5728 1.5855 -1.8861 2.2954 2.5563 0.8571 1.4627 -0.1427 1.637 -2.4304 -3.8052 -2.4042 -3.9304 -2.1251 2.5178 2.6114 0.7388 1.4849 -0.0935 2.574 0.812 4.101 4.0719 -0.3514 -4.6 -3.9968 -2.3504 -1.5706 -3.3104 -4.913 -3.8336 -3.1708 2.4684 0.6492 -1.014 -2.0031 0.5303 -2.983 2.7429 2.3424 -1.2942 0.2019 -1.6528 1.0277 -0.7083 2.5205 -0.1744 -0.5854 -0.383 -0.4505 1.2338 -1.614 0.4083 -1.6374 0.8754 -0.8951 2.9174 3.0822 -1.7437 1.4118 -3.1742 0.0104 -1.6361 -1.4472 0.1274 0.0277 -0.8074 0.5906 -1.0453 2.5598 0.0618 -0.1527 -0.7894 0.456 0.1195 -1.0925 -0.1379 0.0604 -0.1156 -0.3132 0.5659 0.3539 0.3049 0.4225 -0.138 1.9398 -1.6538 0.1084 1.086 -1.1914 -1.4038 1.6531 1.4326 0.7068 0.7537 -0.5362 0.1336 -0.1158 0.3286 0.1156 2.1971 2.4363 2.4025 -1.9792 -1.9757 -2.1705 -1.4557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BC7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.6816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.042 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18339643446551249816 124424 183 17821999909208328344 13140716 1 18050569843981507978 13380535 76 18269269239412705090 14250199 8 18411701010672229733 14251717 144 18413101779664051127 14251745 187 18335974268696233601 15775835 57 18059860588197330857 16945 1 18337400416992276226 17357779 13 18335689525375862365 200 152 17988633108638241237 20645477 70 18336261340489714271 21501502 16 18266736887892448361 21524375 3 18200311164305775858 21639500 275 18340199812383116445 2334 1 17618789501681744338 23419403 2 14569214536591948179 23557571 272 14261365643227465075 23558518 356 18260268521401205665 23598291 2 17987806198300100615 2748010 2 18338799992552680550 3060560 45 18411691097666437598 7364860 26 18342740762412237848 77492 1 17560808748966734619 7832392 63 18124596384108981353 81228 2 17617107901800200800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 330.23 6.02 2.73 1.13 1.95 0.53 -0.12 -0.57 1.08 -1.84 0.45 0.98 -0.02 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 666.057 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 17 11 9 18 20 13 6 15 14 8 7 12 16 3 2 5 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.48 18 0.36 2 -0.56 26 0.4 27 0.4 28 0.4 3 -0.68 37 0.4 4 -0.68 5 -0.68 6 -0.68 7 -0.56 8 0.28 9 0.28 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 13 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 6 1 8 9 10 11 12 rings 18 6 6 0 0 0 0 0 1 1