551161 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 8 8 7 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 23 14 17 22 7 8 11 9 10 13 12 22 35 9 24 25 10 26 27 28 29 30 31 12 14 17 32 33 34 15 16 18 17 19 20 36 21 37 21 38 39 23 40 41 42 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 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 41 42 0.7538 1.8594 -1.1728 -1.3389 -4.1504 -0.7565 -1.8916 -2.1545 -3.3327 -3.5905 -0.0903 0.2106 -5.5352 1.0022 2.3962 2.6886 1.6073 3.4346 4.0178 4.758 5.0492 -1.3843 -2.3799 -1.8637 -1.2991 -1.7455 -2.1502 -3.3413 -3.7451 -4.1929 -3.6139 -5.6203 -6.1534 -5.9661 -0.7928 3.2342 4.2702 5.5617 6.0798 -3.1665 -1.8692 -2.8446 -2.6114 2.5835 2.3553 -0.9461 -1.3453 1.8318 -1.6752 -0.9169 -1.2457 -0.5035 -0.4194 0.8826 -0.9669 -1.417 -0.9399 0.4138 1.3907 -1.8594 0.8524 -1.4202 -0.0662 2.5053 3.5175 -2.7514 -1.5088 -0.2355 -1.9177 -0.2168 -1.8933 -0.6056 0.5543 0.0698 -1.0834 -1.6221 2.2487 -2.921 1.9033 -2.1348 0.2747 3.6555 4.4686 3.1823 -0.1145 0.4575 -1.6675 0.2591 0.0719 0.5661 -0.8733 1.4643 -1.1482 1.142 0.2286 0.3701 -0.2069 0.0177 -0.0296 0.1184 0.3257 -0.226 0.0713 -0.273 -0.1245 -0.4662 0.0373 -0.6603 -1.782 2.2203 1.9155 -1.5327 -1.9311 2.0526 0.8497 -0.5525 0.6901 -0.972 1.4932 -0.3446 0.1845 -0.4254 -0.1611 -0.7096 0.2095 0.9691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000868F900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.0637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18409448059691270953 10688039 33 18186803586728283829 10967382 1 18268148837095448488 11578080 2 17560214995291823265 116883 192 18410291419306106693 12236239 1 17703794760160460739 12293681 4 18187653530939363323 12403814 3 18413110550113870115 12422481 6 18125184679049318057 12553582 1 18340195367060738706 12596599 1 17630905960611095367 12788726 201 18334570222427841249 13140716 1 17977097187374560962 13583140 156 16734680650125507832 15196674 1 18412266099566655296 15848702 151 17918003762577039142 16752209 62 18408878512884367554 16945 1 18339080518542111466 17357779 13 18335974337610558149 17492 89 18266176119962768314 19591789 44 18340489958993918546 200 152 18131631192510217907 21236236 1 18410857616333905576 21267235 1 18343031011675032659 21285901 2 18408885126970557903 21339142 126 18412825785128816151 21421861 104 18043247942359544251 21641784 216 18115042843571132052 221357 26 18412259523618459823 22182313 1 18266156448954075600 23175994 123 18041283261552148831 2334 1 17402612343370819298 23402539 116 18408601470113621479 23558518 356 18187936006015602121 23566358 2 18196369225782942135 2748010 2 18340768131525627600 2871803 45 18335421262035058338 3286 77 17346597529555669794 350125 39 18411421717729186224 5104073 3 18339354146940672714 81228 2 18187364328878987657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 440.78 9.08 3.18 1 0.82 2.59 -0.04 -3.87 -0.47 -1.38 -0.46 -0.81 0.03 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 951.827 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.27 11 0.11 12 0.12 13 0.27 14 0.47 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.06 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 5 -0.81 6 -0.54 7 0.37 8 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 11 12 14 15 16 17 rings 6 15 16 18 19 20 21 rings 6 4 5 7 8 9 10 rings 23 0 0 0 0 0 0 0 1 4