9840300 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 8 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 25 21 24 6 8 12 7 12 14 22 23 23 25 7 10 11 13 16 11 15 17 15 26 27 28 14 29 18 30 19 31 20 21 19 32 33 24 34 35 25 36 37 38 39 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 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 -6.6808 0.3474 -1.4666 4.0299 5.4845 -0.7006 -1.8216 1.6945 -3.1738 -0.7625 -3.0877 -0.1605 2.1845 3.533 -2.0306 2.5324 -4.459 4.3811 3.8808 -4.8105 -5.627 3.3231 5.3253 -6.1755 4.2402 0.0824 -3.9573 0.4465 1.5608 -2.1007 2.1741 5.4368 4.5399 -4.1638 -5.8815 2.2683 6.1306 -6.8982 4.0674 1.0502 -1.8525 -3.0045 1.2428 2.9309 -0.9803 -1.7229 -1.5876 0.2242 0.3537 -1.1144 -3.0473 -0.2999 -0.0355 0.9434 -2.6146 0.8652 -1.0606 -2.3502 2.2192 0.1926 2.3462 1.6505 2.2813 3.3704 0.9284 -1.693 -3.9167 0.4571 1.9765 -3.626 -0.9168 -3.1477 3.0549 -0.8357 2.3577 1.0065 3.0826 4.4023 -0.3339 0.1814 0.7495 0.0616 0.1154 0.0356 0.3963 -0.0581 -0.0449 -0.3688 0.3578 0.6097 0.1232 -0.1163 -0.4014 -0.4755 -0.092 -0.5353 -0.7149 0.0984 -0.3519 0.467 -0.136 -0.0593 0.4924 -0.7237 0.6532 0.8263 0.576 -0.7367 -0.6453 -0.7381 -1.0458 0.326 -0.5682 0.699 -0.4606 -0.009 0.7611 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009626AC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.0086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410574019670412994 10165383 225 18041571243568181614 10411042 1 17763182441367982766 10595046 47 18272083899322946399 10917259 128 14346617322003192157 12403259 415 18336559277691338539 12769317 202 18341601607909428160 12788726 201 17203055092739009305 12925494 130 18339077211106746033 13140716 1 18333447629767622706 13383665 225 17899720108251627126 13402501 40 18409448102694055284 13540713 4 18265633111595054994 13878862 14 18263626412273343164 13955234 65 18044093454280541811 13965767 371 17894900841876969662 14429114 114 18340764854239825569 14528608 73 18338515240737696735 14790565 3 18267869389607370393 14848178 96 18412824681158827496 14931854 50 18059867164199254856 15196674 1 18410013251485875415 15320467 1 18410856602596056025 15351339 4 18270394993133171465 15840311 113 18339648816131431773 17844677 252 18270687446362183781 17980427 26 18335403665591639230 18608769 82 18267304421177692827 19053607 189 18268982254104620432 20642791 13 18117559745941251147 20715895 44 18411697690857786416 21033648 144 18333723620371348399 21033648 29 18113628901344595506 21033650 10 14476698385483419051 21049683 118 17749098994189711419 21304253 335 18333456443140130605 21315764 268 18261669260195971565 21521721 280 18412269424462355395 21859007 373 17387391468430809756 22122407 14 18125171442039746201 221357 26 18268996375818997494 23227448 37 18339642355460998639 23559900 14 18341050718699161374 23845131 108 18186801379142026507 245318 6 17896616156761924461 2838139 119 18410570656958154287 3246875 12 18336828701664764171 335352 9 18410294675682692630 3472631 163 18342457036782688447 34797466 226 18060424578139460655 350125 39 18262801757451915206 3680242 22 18335414604756323544 4073 2 18187932810607588739 4371632 12 16698906114811570441 474 4 18413106130418358331 495365 180 18131624582909146066 5104073 3 18186802482652819859 513532 50 18271257057846708068 5312510 48 18340770351575827049 53794403 172 18334584580810051460 6036956 94 17398106539819370637 633830 44 18339916035404545447 7064713 232 18188490319185781204 7288768 16 18041557048084057147 7808743 9 18336259162551054888 9981440 41 18265611173002087658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.69 14.41 3.97 0.73 10.91 0.42 0 13.08 1.4 -3.92 -0.62 -0.09 -0.14 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.444 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 37 23 41 35 7 47 17 10 40 8 21 34 45 12 29 20 44 13 11 32 33 6 19 46 36 30 9 16 22 3 42 31 14 39 18 5 43 38 4 24 15 25 48 27 26 28 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.28 10 -0.15 11 -0.15 12 0.04 13 -0.15 14 -0.02 15 -0.15 16 -0.15 17 -0.05 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.01 22 -0.3 23 0.04 24 -0.01 25 0.08 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 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 0.15 4 0.33 5 -0.57 6 -0.15 7 0.23 8 -0.02 9 0.05 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 8 1 1 acceptor 3 2 3 12 cation 3 4 5 23 cation 5 1 17 20 21 24 rings 5 2 3 6 7 12 rings 5 4 5 22 23 25 rings 6 6 7 9 10 11 15 rings 6 8 13 14 16 18 19 rings 25 0 0 0 0 0 0 0 1 1