122162 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 39 40 41 42 8 7 7 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 20 5 8 27 10 20 34 5 6 7 9 8 11 10 23 24 13 12 25 26 28 29 14 30 16 17 15 31 15 32 33 18 35 19 36 21 37 21 38 22 39 40 41 42 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 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 39 40 41 42 -3.8071 0.5495 -2.7466 -0.3368 0.7066 -1.1612 -0.5601 -0.5829 1.8482 -1.4162 -2.3472 3.0785 -1.1338 -2.9099 -2.3107 4.0168 3.2151 5.1431 4.3416 -3.8179 5.3056 -5.0747 -1.0521 0.3853 1.5517 2.1281 1.1728 -0.949 -1.5181 -2.8248 -0.668 -3.8238 -2.7645 -2.8722 3.8971 2.4924 5.8938 4.4716 6.1834 -5.808 -5.4883 -4.868 -2.9422 1.6742 -1.7439 -0.1252 0.3255 0.9928 -1.521 2.109 -0.3913 -2.3199 1.1628 -0.4565 3.3917 2.4401 3.5361 0.551 -1.5209 0.4913 -1.5807 -2.1131 -0.5746 -1.3854 -1.5279 -2.0461 -1.4128 0.0746 2.2688 -2.3337 -3.3539 0.3237 4.2455 2.5774 4.5193 -1.0464 1.3844 -2.3267 1.2746 -2.414 -0.622 -1.4559 -1.8414 -0.3279 -0.9019 1.0047 0.7863 0.0542 0.8296 -0.255 -0.3782 0.3535 1.43 0.6225 -0.9963 0.5339 0.2573 -1.1008 -0.4828 0.617 -0.3326 -0.2036 -1.1532 0.0042 -1.0887 0.3999 -1.3593 -0.5203 1.7033 2.3851 1.5338 1.6131 0.2759 -1.4931 0.7379 -1.6726 -0.5774 1.5141 1.3027 -0.3759 -0.1534 -1.8376 -1.7264 -0.4082 1.3036 0.5882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DD3200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.8814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335417929224676708 10692045 39 7924538137284051508 10764073 3 16051301175043911291 116883 192 18410291457918315483 12173636 292 18191861219799025428 12553582 1 18263913496725528251 12788726 201 18259981582671921154 12954195 1 18338239258517748782 14022347 108 18115858762634248747 14251757 5 18260834821159968979 14363568 33 17831878106498383825 16752209 62 18260540121699353330 17357779 13 18340192098701208151 1813 80 18267586982047808471 20510252 161 18410572868507485739 20871999 31 18408603647661754758 21285901 2 18272942625793171294 21641784 216 17968104130782539868 22182313 1 18198885058938197104 22393880 68 18339369540130328558 22620623 9 18412547587080309487 22907989 373 18411140212281263180 23227448 37 18335423444031731108 23352939 185 18198915883855079688 23419403 2 17631151134851047417 23557571 272 18409448107326145448 23559900 14 18126560125373085754 23566358 2 18262790903758861164 25147074 1 17677041336070028610 266924 1 17822281345810343898 2748010 2 18124564678660519249 314173 85 18338518650451353427 4058900 60 17616250283074381581 5486654 2 18265610984187160325 57262259 84 18341337729460747113 6049 1 18131344220370890792 68521 5 18407760356560810435 7164475 11 18408328795872793948 7237137 82 18259984872811847189 7399639 24 18129368462590158152 9709674 26 18200307711415593294 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.92 9.78 3.78 1.13 8.13 1.69 -0.02 -4.54 -2.47 -5.71 -0.42 0.39 -0.03 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 944.06 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 80 36 79 74 31 38 53 61 54 17 63 22 7 78 32 62 72 25 60 8 51 34 13 68 20 56 64 58 65 52 45 16 5 75 55 42 73 67 49 76 44 40 30 50 21 15 46 27 33 39 11 69 29 47 24 4 10 19 14 70 48 71 26 6 18 3 2 23 28 9 77 59 81 41 37 57 66 12 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.3 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 0.57 21 -0.15 22 0.06 27 0.27 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 5 -0.33 7 0.18 8 -0.15 9 0.32 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 5 2 4 5 6 8 rings 6 12 16 17 18 19 21 rings 6 6 8 11 13 14 15 rings 22 0 0 0 0 0 0 0 1 2