70680607 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 21 22 22 23 23 24 11 12 19 6 7 8 9 14 16 18 23 11 25 26 12 27 28 10 15 10 13 29 30 31 32 33 17 18 17 19 16 34 35 36 20 21 22 37 38 39 40 24 41 24 42 43 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 40 41 42 43 5.6239 -2.312 3.0724 -0.856 -1.4614 3.5439 4.1343 1.7556 -0.6079 0.7511 4.5639 5.128 -1.8186 -2.2162 1.4357 0.157 -2.8324 -1.9548 -2.8592 -2.5609 -4.2653 -2.6671 -1.5828 -2.1712 2.7416 4.0231 4.6392 3.7595 0.9563 4.1003 5.0033 5.9817 4.6715 2.2183 -0.0955 -3.8993 -2.9446 -5.0031 -4.3172 -4.4777 -3.135 -1.1801 -2.2429 -0.6699 4.135 0.399 1.6331 -2.4767 -0.7432 1.2421 0.7486 0.2672 -0.1567 -1.528 0.3705 -0.3882 1.8315 2.1799 2.5848 0.5999 -1.8169 3.112 -2.4365 3.2953 -3.8227 -3.8231 -4.5367 -1.4131 -0.3563 1.7585 1.9965 -1.2217 -1.9987 -2.3215 0.9722 -0.0753 2.9234 3.6356 0.4286 -1.8754 2.8522 2.8206 4.3618 -4.3459 -4.3328 -5.6176 0.2293 0.516 -0.233 -0.0505 -1.0055 -1.0163 0.3166 -0.1704 -0.0404 -0.1034 -0.2 1.0754 0.0335 0.0168 -0.1776 -0.1186 0.0697 0.0662 0.0282 1.1472 -0.5618 1.1269 -0.9899 0.0416 -1.3414 -1.9245 -0.5085 1.0173 -0.0685 0.6753 -0.8125 1.4026 1.9675 -0.2763 -0.1502 0.1294 1.9934 0.1118 -1.5453 -0.6785 1.9555 -1.859 0.0046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436801F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5498 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18269254843420606640 10411042 1 18050286173918507502 10616163 171 18410857676985882062 10940486 97 18261404338545706492 11056379 131 18338528537908738620 11578080 2 17344339210430055041 12107183 9 17979656837829115291 12293681 25 17691652977824280463 12553582 1 17907869744408563758 12643181 29 18266181618222261126 12788726 201 18189347933664800402 13004483 165 18195807603354495851 13052359 8 18408887304561167893 13140716 1 18194686084219018489 13583140 156 17845925342849094512 13785724 45 17907325460573473255 138480 1 16681193609558344551 13968360 50 18046051663368007045 14178342 30 18409160035332461298 14790565 3 17977948986189118008 14844126 61 18337383933066329650 14866123 147 18409729534863524579 15042514 8 18337114570203146955 15230672 131 18048606924434121046 15927050 60 18195808462453684071 16719943 64 18122065291315082446 16728300 4 17678168300806955555 17492 89 18264490753615776442 17913733 40 17981907250188704129 19427546 20 18335430114179206500 19591789 44 18121786028029744693 19930381 70 17184752394470570226 20554085 129 17839714012247838609 20775438 99 17335857608199069405 21033648 29 18195231235934499752 21065198 57 18411979144670864224 21133410 52 16471758171845476222 21452121 199 17904472257662640968 21478907 32 18265895954913464571 21796203 349 17325239675485312466 2255824 54 16609986582654539677 22849339 104 18267328468214117982 23366157 5 17181385698820076293 23558518 356 18187930654813710624 23559900 14 18269838623860080188 23598288 3 18188224181104208749 23728640 28 18410012109119358115 3084891 72 18195809552947803828 3091708 16 8984389328088584633 3421961 26 17618226543007078491 4073 2 18410570670629078794 4409770 3 18335698365040724383 463206 1 17614002215281133258 5104073 3 18413101780576603520 5309563 4 17762060243242466042 532947 4 17764312734482309855 5364581 5 18127108979281012776 5385378 56 17690849960706523913 550186 72 18122340452817163652 58807428 26 18052266089506904313 7097593 13 17477787026982973347 79837 15 18267595615174634561 9709674 26 18343303643878096422 9981440 41 18120657933701173737 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 8.79 5.85 0.92 14.1 1.94 -0.04 0.53 -1.11 -9.46 -0.03 -0.03 0.53 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 9 7 4 5 8 3 10 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 -0.11 11 0.28 12 0.28 13 -0.05 14 -0.24 15 -0.15 16 -0.18 17 -0.15 18 0.36 19 0.59 2 -0.57 20 -0.15 21 0.06 22 -0.15 23 0.16 24 -0.15 29 0.15 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 4 0.33 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.37 7 0.37 8 0.1 9 -0.2 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 cation 1 4 cation 1 5 acceptor 5 4 9 13 14 17 rings 6 1 3 6 7 11 12 rings 6 4 8 9 10 15 16 rings 6 5 18 20 22 23 24 rings 24 0 0 0 0 0 0 0 1 2