2972205 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 43 44 45 46 47 16 16 9 9 9 8 8 7 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 2 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 17 18 18 21 21 21 22 22 23 23 24 24 25 25 26 26 28 28 28 29 29 29 14 15 24 28 19 19 19 20 27 29 14 16 13 31 32 20 21 33 12 13 14 17 19 15 20 17 18 30 22 23 24 34 35 25 36 26 37 38 39 27 40 27 41 42 43 44 45 46 47 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 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 43 44 45 46 47 -1.6481 -6.0079 1.6046 -0.1182 -0.3863 -4.8499 7.0251 0.9632 -2.5178 -4.5386 -0.5373 0.5557 -1.9409 -0.2538 -2.6555 1.9673 1.8305 3.2738 0.418 -4.06 -5.9243 4.0539 3.7555 -6.6922 5.3143 5.0159 5.7953 -7.2114 7.7689 2.7004 -3.5185 -1.9999 -3.8704 -5.9411 -6.4011 3.6922 3.1602 -6.6647 -7.7373 5.8667 5.3853 -7.1949 -8.2162 -6.9562 7.2622 8.0084 8.7203 1.1364 3.3793 -4.0666 -4.1212 -3.725 -1.0525 2.3238 0.7955 -2.6008 1.22 -1.1326 -1.9758 -1.3816 0.2143 -0.2402 -0.0633 -1.4221 0.5531 -3.4464 -0.0761 1.5427 0.6435 1.0582 1.9073 1.2385 1.6531 1.7434 3.5122 2.3829 -2.0349 -2.7441 -3.4457 1.9846 2.3679 0.6796 0.255 0.9964 1.0726 2.1043 1.2755 2.0446 2.6108 3.6647 4.369 2.9971 1.3817 2.8753 0.6277 -0.8221 -0.6987 0.6177 -1.5036 0.667 -0.2588 0.2384 0.0805 1.0069 0.0888 -0.1972 0.222 0.2897 0.5127 -0.0391 -0.2607 -0.0959 -0.4392 0.7186 1.261 1.0575 -1.3038 -0.0022 1.0028 -1.3587 -0.2054 -2.1633 0.9574 -0.4783 0.1811 -0.1333 1.0378 1.9817 1.7384 2.0068 -2.2119 -0.7108 0.2579 1.9355 -2.3025 -2.7814 -1.7609 -2.7926 1.7095 1.3317 0.7309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D5A2D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.888 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114188532037773393 10411042 1 17475242292956685071 10675989 125 17975415712052460273 11297750 10 17464817874731509302 11823591 26 18413666915929749952 12107183 9 18410006603931445762 12236239 1 17969499506572004608 12293681 160 17703800214383409442 12422481 6 17676210143559764541 12616971 3 17387405960552519956 12788726 201 17541676340632868194 13140716 1 17547575241531800090 13540713 4 18264226729276026963 13673619 4 11024103240386309529 14150023 24 18408315580332465706 14294032 229 18409725205156396364 14790565 3 18266469873839034312 15131766 46 15795402269414905604 15439362 3 18339082592774594678 15803439 3 16917347039141965311 15927050 60 18342744052590152886 16120349 189 18409163320523779981 16990366 60 10447638068034550748 17980427 23 17822299036616709391 20554085 129 17988631991920553162 21033648 144 18339928109332827237 21279426 13 18129959922315061070 22122407 14 17241064204494121405 2260408 40 14201678577310235209 23559900 14 18055356842747586707 2748736 6 18336260142395097741 3103668 31 17985254429987898599 3411729 13 18334578992946491699 350125 39 18339369552687929070 5104073 3 18336840701634916187 5385378 56 18341345396030267891 563151 97 18411127057334836919 60123966 16 18050002191439882935 6327066 14 18410289216056585669 6697151 62 17541371342357680091 77188 2 17475522672547774398 9896288 288 18117002284961582690 9981440 41 18337121149682127523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556 18.26 4.68 1.28 1.81 4.03 -0.34 -27.79 -0.44 2.02 -1.87 0.74 -0.65 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1178.282 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 3 7 4 9 5 8 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.73 12 -0.14 13 0.08 14 0.3 15 -0.05 16 0.31 17 -0.15 19 1.16 2 -0.46 20 0.71 21 0.3 22 -0.15 23 -0.15 24 0.23 25 -0.15 26 -0.15 27 0.08 28 0.23 29 0.28 3 -0.34 30 0.15 31 0.4 32 0.4 33 0.37 36 0.15 37 0.15 4 -0.34 40 0.15 41 0.15 5 -0.34 6 -0.57 7 -0.36 8 -0.57 9 -0.88 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 28 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 5 1 11 13 14 15 rings 6 18 22 23 25 26 27 rings 6 8 11 12 14 16 17 rings 29 0 0 0 0 0 0 0 1 3