70098838 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 7 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 1 1 2 2 3 3 4 4 5 5 6 6 6 6 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 7 9 30 7 8 14 18 12 21 17 19 7 10 26 27 9 11 13 14 28 29 12 16 15 15 31 17 32 20 33 34 19 22 23 21 35 36 24 37 25 38 25 39 40 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 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 1.0299 0.7834 -2.1986 4.496 -3.9304 -0.7725 0.3358 1.8165 1.9878 -2.0927 2.672 3.6722 2.9609 -2.6077 3.7907 2.5404 -3.4613 -2.6562 -3.5332 3.3928 4.3429 -2.2655 -3.9872 -2.7257 -3.5903 -0.4699 -0.964 -2.8539 -1.9369 0.8675 3.0771 4.558 1.7826 -3.8011 3.3165 5.035 -1.5869 -4.6659 -2.4085 -3.9561 -2.5362 -1.3014 -0.6821 1.6738 0.0152 -3.2306 -2.3399 -0.7994 -1.5592 -2.9954 0.3111 0.625 -1.282 -1.5825 -0.1773 1.1103 -1.2388 0.5769 0.9301 2.1888 2.4248 1.5509 2.244 2.8629 3.2109 -4.2765 -3.1041 -3.7028 -3.213 -3.2694 -1.8879 0.0542 0.8992 -1.9478 2.8245 3.2559 1.2914 2.531 3.6065 4.2295 -0.7769 1.0525 -0.7826 -0.263 1.2752 0.7744 0.3838 0.2902 -0.8615 0.0001 0.5043 -0.4434 -1.8173 0.1293 -1.5764 1.6514 1.1436 -0.6685 0.3735 1.8305 0.8543 -1.5845 0.4607 -1.4883 -0.4613 0.6392 1.8479 0.3511 -1.0645 -1.4545 -2.7088 -2.3146 2.401 1.8888 2.7048 0.9449 -2.3947 1.2615 -2.2129 -0.375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042D9F9600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18192452787145458871 10498660 4 18334008398241264767 10670039 82 18188218692632020124 11595378 159 17822566222079002930 11720765 8 17484805918519923062 12173636 292 18335702715642486239 12596602 18 16226894513597816448 128993 33 18337390414261389655 13224815 77 18186518795672797629 13402501 40 18270963577903641456 13944108 23 17330563042361859013 13965767 371 17677884626522035116 14081887 123 18335696208302503623 14251757 17 18273222992931608944 14279260 333 17416429605597478028 14347329 18 18337120085263246284 14468879 13 18115027399185122801 151778 21 17975701593307017633 15961568 22 17617094050494241364 17138139 8 13650210492941185204 21095088 737 18338781374048846549 21591340 35 17910100314088479640 21860390 5 17116056003616017951 21864079 5 18410849928400195125 23503958 25 18335992994959015233 23536364 44 17623315787611670998 238 59 17987509312769553495 25019877 29 15833689536168728494 3187 122 17903071471427906795 4371632 12 18197471010097946077 469060 322 17971204861464392107 508706 21 18410854408056431276 5252454 2 18263089816444692093 574716 61 14188736414838578224 5895379 119 18116726295010867500 6287921 2 18196102250658312900 7399639 24 17842273963138105526 7808743 9 18261684760959737764 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.58 9.2 4.04 1.64 1.65 0.23 0.13 -6.91 -0.41 -2.1 -0.14 0.81 -0.46 2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.441 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 24 12 54 18 55 44 33 20 25 31 39 53 15 3 56 28 30 32 43 42 34 49 14 57 17 23 29 26 64 13 16 8 7 46 66 22 38 1 58 27 48 65 51 59 9 19 5 6 61 11 40 37 45 62 60 36 4 52 63 47 35 21 50 41 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 0.03 10 0.14 12 0.31 13 -0.15 14 0.17 15 -0.15 16 -0.15 17 0.16 18 0.31 19 0.31 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.62 30 0.27 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 -0.62 40 0.15 5 -0.62 6 0.18 7 0.01 8 0.23 9 -0.15 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 10 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 1 2 7 cation 5 1 2 7 8 9 rings 6 18 19 22 23 24 25 rings 6 3 5 14 17 18 19 rings 6 4 11 12 16 20 21 rings 6 8 9 11 12 13 15 rings 25 0 0 0 0 0 0 0 1 52