69813691 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 11 11 13 13 14 15 15 16 16 17 18 19 19 20 12 10 12 23 5 11 27 10 20 18 7 9 12 10 16 9 14 15 21 13 14 17 18 22 17 24 19 25 26 28 20 29 30 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 6 7 12 9 21 8 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 0.0499 2.4014 -4.2501 4.685 -5.4379 1.3041 2.7309 -1.1295 0.3013 3.3606 -3.2446 1.107 -3.8331 -1.8958 -1.695 3.492 -3.0503 -5.1802 4.8728 5.4114 0.5066 -1.4701 2.641 -1.0879 3.0439 -3.4789 -4.1917 -5.9843 5.5179 6.4834 1.8706 1.8112 0.1632 0.9996 0.3839 -0.1887 -0.4372 -0.7492 -1.0687 0.8031 -0.1599 1.2875 -0.1468 -0.4564 -0.7432 -1.5732 -0.4429 0.1944 -1.4163 -0.1308 -2.1296 -0.4571 2.7922 -0.9725 -2.5586 -0.441 0.2497 0.3126 -2.2764 0.0213 -0.3929 -0.1776 1.5669 0.1063 0.9792 -0.0709 0.0806 -0.2294 -0.0703 0.0098 0.696 -0.239 -0.5636 0.9034 -1.5059 0.2631 -1.692 -0.3168 0.3681 0.2849 0.0545 1.9018 -0.2566 -2.3794 0.3239 -2.6895 2.5739 -1.0294 0.5121 0.3635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042945BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.863 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17917423267929997159 10354089 29 18411705395548911378 10366900 7 16370718258262432169 10688039 33 17968096391273149260 11089746 13 17632854252756159456 11287383 113 16081092593185964878 11471102 20 18335135406312778126 11796584 16 15769781256243869934 12107183 9 17339576890098893394 12236239 1 17989203750556550615 12670546 56 17847053394022803944 128620 24 8935002576803608539 13533116 47 15123238671835786766 13675066 3 17967531298183118756 13760787 5 18410006654711176918 14004511 7 18131070450196172079 14294032 229 16845016690040338129 14341114 176 18040723562593649393 14386348 63 17603586322159915930 14739800 52 16916209130939631664 15048467 5 17704068517317804472 15527383 91 18410012134926214780 15653759 3 16805318911926802317 15788980 27 18259981574123950167 15961568 22 15482092973563168754 17844677 252 16370728119069617724 1813 80 18337121072641117884 18785283 64 17387423551947663804 19141452 34 18342172288983291478 19489759 90 15626503886995247663 200 152 18272363174543126231 20511986 3 17774422937072693184 20645477 70 18335135363405842294 21033648 29 17822555179771202773 21033650 10 16557655004212478744 21267235 1 18336268943067378202 21279426 13 17897718765076184494 21641784 216 17896054173935540444 21792961 116 17604421900481025342 2297311 6 16008752372719502135 23175994 123 17967533467247332429 23184049 59 18411421717317352902 23402539 116 15769770243604811169 23557571 272 14476972176536413675 23559900 14 15647058196177925335 26918003 58 18113337513672978074 2838139 119 18340761526220270485 300161 21 17775558750112305498 345986 75 18199176288117778010 34797466 226 15123228905080187592 474 4 18343585156976931359 5104073 3 18339071718027833914 542803 24 17847061090445929658 573450 72 17346591993385230895 7495541 125 16009035007584990812 8272917 22 18343304734684160806 9971528 1 17988928847280521790 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.8 11.97 1.42 1.12 0.12 0.33 0.11 -0.36 -2.3 -1.52 0.1 1.53 -0.13 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 879.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.43 11 -0.15 12 0.62 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.55 20 0.16 21 0.15 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.27 28 0.15 29 0.15 3 0.3 30 0.15 4 -0.62 5 -0.71 6 -0.01 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 5 2 6 7 10 12 rings 5 3 5 11 13 18 rings 6 4 7 10 16 19 20 rings 6 8 11 13 14 15 17 rings 20 0 0 0 1 1 0 0 1 27