5317750 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 8 8 8 8 8 6 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 21 21 21 8 14 13 21 9 15 29 20 33 8 9 11 9 10 14 12 16 17 13 22 15 23 15 24 18 25 19 26 20 27 20 28 30 31 32 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 0.6763 4.7209 -0.352 5.3021 -6.5844 1.3572 -1.0762 1.6493 -0.0526 -2.5175 2.3906 2.9762 3.7169 -0.633 4.0094 -3.2541 -3.1527 -4.6198 -4.5184 -5.2521 5.2138 2.1768 3.2059 -1.2842 -2.7756 -2.5946 -5.18 -5.0052 5.8858 6.0347 4.4266 5.594 -6.9312 2.1619 -1.5527 -1.7459 1.1377 -0.6511 -0.1441 0.4915 1.2067 -0.5742 0.193 -1.0736 1.636 -0.6419 1.7462 0.7099 0.2305 -0.1292 -0.0528 -0.4126 -0.3745 -2.1608 -2.1294 2.6888 2.5994 0.4784 -0.1641 -0.0199 -0.6627 0.3754 -2.8303 -2.7496 -1.4047 -0.5781 0.198 -0.3738 -0.3678 -0.0058 0.0651 -0.1327 0.0048 0.052 -0.1778 0.02 -0.2769 0.0933 -0.2345 0.1753 -0.05 -1.1657 1.2212 -1.1503 1.2367 0.0508 0.8182 -0.4224 0.2373 0.3213 -2.1102 2.1538 -2.081 2.1753 -0.1616 0.547 1.2994 1.5125 -0.8406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051247600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18115580582747215088 10912923 1 17561083630825683025 11471102 20 18411418427657214700 11796584 16 17022621991725045226 12107183 9 17054453751335123499 12236239 1 17632580457386520145 12616971 3 18060415824658462189 13140716 1 18270959154451537530 13533116 47 18342737403932357450 13544653 18 18408889529127523389 13685833 64 18408327696450947243 13760787 5 18342175570121696404 13862211 1 18412260606056083486 14386348 63 18113339730287526777 14573314 32 17313100834948787495 15196674 1 18411700946042219188 15788980 27 18410008827938280781 17349148 13 18131072631839150299 17844677 252 18261115149222097805 17862501 102 17775567537515094961 1813 80 18200609019966234412 19489759 90 16660360381463576101 200 152 18273494572556909289 20028762 73 18131628980486776607 20645477 70 18409166584915176366 21033648 29 18188474857235008477 21033650 10 15430878683713381732 21065201 7 17022617589663147513 21267235 1 18341055125662232614 21279426 13 18189893128260252477 21641784 216 18189071857663279660 21682296 61 18268153058917204654 2297311 6 16805045108257496205 23175994 123 18187087269518891477 23402539 116 18202279165327930125 23557571 272 17167855370447539285 23559900 14 17458347450406566522 26918003 58 18334579070445540545 2871803 45 18187364303135037872 3004659 81 18040435460925623146 3411729 13 15768630149184477880 345986 75 17988639636803915624 34797466 226 16443357489092153039 34934 24 18270112547972937556 3545911 37 18409167744883121108 4340502 62 17312817204183201410 465052 167 18411142441258662542 5104073 3 18341328882266312376 5281201 14 17967253095898037916 542803 24 17060341829375047369 602551 16 14764053606134550085 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 12.92 1.79 0.94 4.91 0.1 -0.05 -4.42 -0.59 -2.52 -0.18 0.91 -0.12 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.16 10 0.03 11 -0.15 12 -0.15 13 0.08 14 -0.07 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 33 0.45 4 -0.53 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 9 14 rings 6 10 16 17 18 19 20 rings 6 6 8 11 12 13 15 rings 21 0 0 0 0 0 0 0 1 10