54679483 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 17 16 8 8 7 6 6 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 2 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 11 13 25 10 39 8 6 8 9 11 13 8 10 12 14 15 11 16 17 18 19 27 20 28 22 29 23 30 21 31 24 32 24 33 25 34 26 35 26 36 37 38 40 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 2 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 34 35 36 37 38 39 40 -0.3784 -3.0981 2.3299 1.148 -0.5932 -0.9509 1.7969 0.762 -1.5704 1.4044 0.0014 3.2275 -2.3798 -2.449 -1.6365 3.8894 3.9196 -3.2717 -3.3938 -2.5812 -4.5617 5.2435 5.2735 -3.4599 -4.6067 5.9355 -2.3902 -0.9665 3.3632 3.4172 -3.0175 -4.0726 -2.6342 -5.4131 5.7588 5.8125 -4.1946 -5.4533 1.8465 6.9897 3.6718 1.5553 2.6387 -1.9308 -0.355 1.0106 0.327 -0.7592 -1.4169 1.609 1.9698 -0.0256 1.4006 -1.5447 -2.3153 -0.1396 -0.2453 1.6735 -2.5709 -3.3415 2.0143 -0.4733 -0.579 -3.4692 1.9888 -0.6931 -0.8789 -2.2231 0.028 -0.1608 1.6375 -2.6753 -4.0397 2.2663 -0.5623 -0.7503 -4.2689 2.204 3.4815 -0.953 -0.0774 1.5545 -0.1329 -0.0003 -0.0522 -0.0957 -0.0403 -0.0113 -0.0634 -0.1014 -0.1112 -0.0069 0.0078 -1.1392 1.0014 1.2156 -1.1979 -1.0059 -1.1501 0.9907 -0.5062 1.2473 -1.1663 -0.0851 0.8703 0.0563 -1.9956 1.8524 2.1522 -2.1585 -2.058 -1.9915 1.8209 -1.125 2.1991 -2.0935 -0.0941 1.5068 -0.1707 0.0808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034257BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266458895955327830 10906281 52 18129395829610649820 1100329 8 18410292510381053625 12236239 1 17531534179406086364 12363563 72 18338239396294611262 12403814 3 17458908137012807301 12422481 6 18127720268938213427 12553582 1 18336825299665829428 12616971 3 17385726877173450462 12633257 1 18408885109785497964 12643181 29 18270405971823726270 13052359 8 18335700529477596123 13140716 1 18411699919713964200 13540713 5 18264218074104464100 13583140 156 16660362541505383653 13726171 33 18051448259468261932 13782708 43 12107789567429272064 13911987 19 18189329074827732341 14790565 3 18051135782890100441 14866123 147 18408886248321395587 15042514 8 18409732845945166715 15131766 46 16155429530457204580 15927050 60 18266458707451916735 16728300 4 17099445784228420625 16752209 62 18335977657884509082 17492 54 18264470816509165389 19141452 34 18341896260014367540 20600515 1 18200890495222954636 20602899 9 15841262675849843383 20691752 17 17458335390798308456 21033648 29 18265037051332748904 21236236 1 18411980282146224490 21703447 108 18123740122185418664 22224240 67 18341620249075003305 2334 1 18266460004151803244 23536364 44 18193250058194456623 23557571 272 18273222997179259334 23558518 356 18115876384758365737 23559900 14 18192699262143536904 23569943 247 17341825417153196326 23576562 1 18113907090888181645 23598288 3 18270121339254281575 25147074 1 18263373636400083140 3027735 51 18413107277555226915 312423 11 18263088884473673116 3178227 256 18335714797913251025 335352 9 18410573946618519988 34934 24 18336825277900582866 350125 39 18338524143946327913 4015057 19 17488724749037854768 404807 14 14615204766924001404 4073 2 18343581833558415642 460360 51 18189340232894193356 484989 97 18335975489701153543 5080951 261 18055318454593080734 5104073 3 18340760529523380200 5486654 2 18337955567480682605 5486654 36 18260553367436172259 59755656 520 18199190598874817969 6669772 16 18196656190166239727 70251023 43 18055343906390454863 9709674 26 18194395817206843469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.07 10.6 4.02 1.22 12.44 0.92 -0.13 1.09 -0.16 -5.81 -0.14 -0.06 0.2 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.14 10 0.08 11 0.14 12 0.03 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 5 -0.29 6 0.15 7 -0.01 8 0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 donor 1 4 acceptor 5 2 13 18 21 25 rings 6 12 16 17 22 23 26 rings 6 5 6 7 8 10 11 rings 6 9 14 15 19 20 24 rings 26 0 0 0 0 0 0 0 1 3