3033985 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 17 8 8 8 7 7 7 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 13 13 14 14 15 15 16 16 16 17 18 19 20 20 21 21 22 22 23 19 12 7 7 11 12 25 9 10 17 10 11 14 12 16 24 13 15 19 20 17 26 18 27 28 29 30 18 31 21 22 32 23 33 23 34 35 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 9 6 16 12 24 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 1.8574 3.1027 -5.0388 -3.989 0.901 2.0253 -3.981 -0.309 2.0779 0.9343 -0.2765 2.099 0.951 -1.5458 -1.4797 3.3472 -2.7364 -2.7027 1.3537 0.5495 1.3552 0.551 0.9537 1.2257 0.8415 -1.5775 -1.4778 3.3188 4.2424 3.4605 -3.6079 0.244 1.6662 0.2408 0.9552 -1.1014 3.103 0.5488 -1.058 2.5684 0.3614 0.0087 0.618 1.782 -0.1523 1.8484 2.5189 -1.6189 0.0262 2.4111 2.0397 0.6232 1.8056 -2.1307 -2.4713 -3.5102 -3.8506 -4.37 2.1152 3.2498 -0.9077 3.3475 1.495 1.7118 3.1065 2.2918 -2.0816 -3.9312 -4.5202 -5.444 -2.3544 -0.5548 -0.0764 0.9891 -0.8268 0.8917 0.3283 0.1363 1.1847 0.4367 -0.5385 -0.1432 0.1667 0.4413 -0.9906 1.9907 0.0288 -0.7025 -1.0623 1.1904 -1.27 0.9825 -0.2477 1.7898 -1.5795 0.9926 -1.5449 2.9406 1.4496 2.211 -1.0571 2.158 -2.2228 1.7793 -0.4092 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4B8100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.1553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17257937520597404066 11578080 2 16592511528826475406 12035758 1 18341059600902045970 12363563 72 17192891018241254855 12553582 1 17617944625896428651 12788726 201 17255678019991753458 12839892 36 18265597948596705803 13140716 1 18339912809583211435 13533116 47 18271812268770312153 13681431 1 18054219930380404064 14115302 16 17108758544425399559 14787075 74 18266187119547788030 14863182 85 18263656215541695285 15338160 23 17046517914546028192 15906896 17 17762892564975493114 17138139 8 17123350614800382711 19591789 44 18408886265199953938 20028762 73 17838623610694167863 20775438 99 17758072023201343845 20905425 154 17908137686275094860 21452121 199 17902231113663005310 21524375 3 18268698584076815544 21731228 192 18197761388092812520 22182313 1 18042395830208111285 22620623 9 17402640909093499068 22956985 138 18262505997103534650 23184049 29 17687738338013670843 23419403 2 17050548577932764302 23557571 272 17046253507848036658 23559900 14 18190174594763202829 23598288 3 17689148337681326768 25147074 1 17321247349103026008 2748010 2 18046370748787532291 5845 1 13047601455637703688 59554788 248 18189595280683982925 6438718 38 17622443165909698244 6669772 16 18272082817170685246 7364860 26 18342173319695957249 81228 2 17404271475893523968 84936 31 18059845126167521597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.65 5.5 5.13 1.57 2.28 3.59 0.29 -6.89 0.96 -0.5 -1.65 -1.09 0.54 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 962.626 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 7 6 4 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.28 11 0.12 12 0.57 13 0.09 14 -0.15 15 -0.15 17 0.13 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.37 26 0.15 27 0.15 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.52 5 -0.55 6 -0.7 7 0.91 8 0.09 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 6 13 19 20 21 22 23 rings 6 8 11 14 15 17 18 rings 7 5 6 8 9 10 11 12 rings 23 1 1 0 0 0 0 0 1 3