5523856 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 8 7 7 7 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 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 11 10 15 4 15 36 17 37 6 7 13 14 10 25 26 11 27 28 9 10 11 12 16 29 15 17 30 31 32 33 34 35 18 19 20 21 38 22 39 40 41 42 23 43 23 44 24 45 46 47 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 9 8 16 12 29 2 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 0.8797 1.5288 -0.1667 -1.3563 3.5476 3.2933 3.0134 1.0509 -0.3952 1.8732 1.58 -0.6635 5.0623 2.8731 0.3594 -1.3825 -1.6671 -2.2353 -1.4238 -2.972 -3.1384 -2.3268 -3.1842 -4.1499 3.9574 3.5544 3.0663 3.6137 -0.5062 5.4795 5.5961 5.2811 3.0694 1.787 3.2572 0.3065 -2.0438 -2.2106 -0.7647 -3.7935 -3.0365 -3.1177 -3.8001 -2.3515 -5.0567 -3.6906 -4.4631 1.779 -2.022 -3.7142 -3.8564 1.1092 -0.4018 1.566 -0.0873 -0.4788 -0.8237 1.1454 -1.8389 1.376 1.8989 -2.514 0.5417 -2.7405 1.2183 0.7902 -2.6351 2.1527 1.7247 2.4059 3.4046 -0.9667 -0.7055 2.6589 1.1449 -0.5386 1.0492 0.8413 2.4437 2.9728 1.7665 1.5811 -4.449 -4.5483 1.031 0.2717 -2.6161 -1.7299 -3.4924 2.6783 1.9147 3.4503 4.3979 3.1408 2.068 -0.7787 -0.9547 -0.3608 -0.3298 -0.4799 1.0321 0.606 0.8877 -0.1771 1.2778 0.3532 -0.3964 -1.4708 -0.5212 0.3339 0.3946 1.2004 -1.0346 1.0949 0.6934 -1.5414 -0.6775 -1.2193 0.1885 -1.503 1.1087 1.8483 1.9796 -1.3555 0.3974 -0.2819 -1.3727 -1.4879 -2.4468 -1.4635 -0.6246 2.2703 -1.7252 0.3719 1.7054 1.7602 1.3769 -2.6112 -0.6066 -1.2407 -2.2352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0054499000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18267888149397077401 105312 117 18408324372046319444 10871710 139 17611775669637466724 1100329 8 18194685856887166218 11370993 70 18336828585015059333 11582403 64 16373225037383846253 12173636 292 18341902874232536753 12293681 160 17845929620346923696 12403814 3 18120104024294863210 12422481 6 18046663154730227595 12730499 353 18192997015774741505 12788726 201 18043521935407857170 13140716 1 18269285577400123866 13149001 5 17981067239730610534 13681431 1 17329981405068100795 13911987 19 17399823508783380031 14251751 93 18261393403447719584 14713325 29 18263091053484872560 15131766 46 14008687748017269519 16945 1 17912932961089407058 17357779 13 17839447122905951967 1813 80 17471287826124167627 21285901 2 18056215784461288815 21330990 113 18126865999452214067 21524375 3 18334573516667626954 22182313 1 17772746307112214384 2255824 54 17836073482166512167 22907989 373 18192427691398562077 23419403 2 17341580363778093855 23557571 272 17761197109672000912 23558518 356 18259984889828627466 23559900 14 17613432247662068157 238 59 17976527326697395477 25 1 18199187299949778480 2748010 2 18271536337768231322 3060560 45 18049434842648776286 350125 39 18411149047139877354 352729 6 18270407079117796682 4409770 3 18339634667490787070 474 4 18195240010367159389 495365 180 17975117756985963573 633830 44 17771359577709282009 6442390 28 18411138022364666153 81228 2 18048311442539468107 90316 7 17403423743654049090 9937071 3 11953745845639003333 9981440 41 16695495386971845376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 6.74 4.52 1.47 3.23 3.57 -0.19 -6.65 1.24 -4.07 1.15 -0.19 -0.68 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1040.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.03 11 0.49 12 -0.12 15 0.49 16 -0.14 17 -0.04 18 -0.15 19 -0.15 2 -0.62 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 3 -0.45 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.5 43 0.15 44 0.15 6 0.14 7 0.06 8 -0.12 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 18 19 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 10 11 rings 24 1 1 0 0 0 0 0 1 34