2763735 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 38 8 8 8 8 7 7 6 6 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 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 24 24 24 8 14 10 17 24 17 6 7 10 9 12 13 9 11 17 11 25 15 26 16 27 19 20 18 28 18 29 30 21 31 22 32 23 33 23 34 35 36 37 38 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 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 34 35 36 37 38 2.2962 -1.4061 1 0.5762 -1.7553 -1.2066 -3.1549 0.9755 0.0453 -1.0021 0.4395 -3.7052 -3.9579 3.2231 -5.0577 -5.3104 0.5706 -5.8603 3.0269 4.3519 3.9709 5.296 5.1055 1.5391 1.0332 -3.1061 -3.5643 -5.4846 -5.9362 -6.9131 2.1616 4.504 3.8247 6.1795 5.841 1.8511 2.4138 0.7765 0.285 -2.6019 2.5952 3.225 -0.354 0.9015 -0.3957 -0.0024 1.052 -1.4553 -1.2158 -1.5596 0.728 -0.3642 -1.5998 0.6876 2.4388 -0.4763 -0.4691 -0.9144 -1.1319 -1.5768 -1.6856 3.8898 -2.0705 -2.4416 1.6453 -2.5032 1.5612 -0.5073 -0.0333 -0.8325 -1.2135 -2.0081 -2.2007 3.9028 4.0841 4.6605 1.1052 0.9141 -0.9396 1.2474 0.3048 0.2001 -0.0457 0.871 0.4636 0.7252 0.9899 -0.5831 0.152 0.3346 -0.9223 -0.1869 0.3303 -0.724 -1.0382 0.9323 -1.8226 0.1479 -1.2296 -1.2264 1.2976 -0.7852 0.5818 -1.3482 -0.0301 -0.9891 -1.5293 2.0048 -2.8958 0.6096 -1.8406 -2.2742 -0.5981 -1.078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A2BD700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.8361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17458056067736817763 11578080 2 17243034589670816308 11796584 16 16200431364819875991 12596602 18 12823283607165369526 12617007 42 18410574006937790364 12788726 201 18264492771986252626 13149001 5 18115314504320450978 13540713 4 17825673519575732507 13862211 1 18409159983181346515 14022347 108 18261105262465390938 14251751 18 17131826616700125151 14347329 18 16226865767650574751 14347332 77 18047468925160988242 14508225 48 18337679629106946932 14739800 52 11891598166035927543 14955137 171 18267326290771057401 15099037 51 18408322181322698371 15163728 17 16664882857330470740 15475509 8 18269005189039089045 15664445 248 18409735049838422222 15848700 24 18413106152225439058 1601671 61 18262794065181364121 16752209 62 18115307765827792082 17492 89 18055063522493679967 1813 80 18412826871866376980 18186145 218 18188756358381799743 18222031 100 18342739606970777890 20374829 77 18272087162907650062 20388580 30 18411139160119893820 20600515 1 18263625386134810104 20642791 239 17750819777332280284 21267235 1 18411417337479553835 21285901 2 18200880552467947934 21641784 216 17532099293289919748 21709351 56 18335406973184968269 22393880 68 18263344993911727295 23402539 116 18339638941230990934 23557571 272 18341047420496048488 23559900 14 18341324608309271435 23569943 247 18056203462464568355 3004659 81 18261394430061253254 3178227 256 18261404342961609763 340366 18 18272366524982023823 394222 165 13468976329072279738 463206 1 18409725153860336554 465052 167 14117795838351211782 5718773 13 17773600404420142574 59755656 215 18200027331845473199 6138700 20 18340768126709271886 633830 44 18262224647366027783 7164475 11 18044653088750863802 7808743 9 8717955662289116478 81228 2 18266756692350757912 9709674 26 18195804300698660147 9971528 1 18271799155158965065 9981440 41 17260169516438857361 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.47 11.78 3.17 1.31 5.59 3.77 0.27 -7.38 4.07 -1.36 0.49 -1.11 -0.03 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 15 13 6 18 7 12 14 16 17 8 5 9 4 3 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.16 10 0.62 11 -0.14 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.72 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.11 6 -0.51 7 0.12 8 0.09 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 acceptor 6 14 19 20 21 22 23 rings 6 5 6 8 9 10 11 rings 6 7 12 13 15 16 18 rings 24 0 0 0 0 0 0 0 1 1