68116677 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 44 45 46 47 17 17 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 20 21 21 21 22 22 22 23 24 24 25 25 25 20 20 14 19 13 39 15 40 18 41 19 23 12 23 31 24 46 47 12 13 16 26 14 27 15 28 20 21 17 29 18 19 18 22 30 32 33 34 35 36 37 38 24 25 42 43 44 45 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 11 12 16 13 26 2 1 12 9 14 11 27 2 1 13 4 15 11 28 2 1 14 3 12 20 21 1 1 15 5 13 17 29 1 1 17 15 18 22 30 1 1 24 10 25 23 42 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -3.766 -3.6875 -0.8144 1.3901 3.7855 2.9615 1.0051 -1.9737 -0.9445 -2.956 0.8015 -0.7054 1.5848 -1.4446 3.0852 1.3305 3.3867 2.4936 0.5215 -2.9032 -1.4563 3.2789 -1.5659 -1.7039 -1.7035 0.9273 -1.0699 1.2347 3.4575 4.4293 -0.6556 -2.9745 -1.9508 -1.8956 -0.4369 2.2666 3.5304 3.972 1.7373 4.7337 2.3046 -0.8627 -0.7865 -1.7588 -2.5499 -2.9087 -3.076 0.391 2.86 2.2881 -1.1427 -1.8427 1.5831 3.2526 -2.3866 -0.7571 -2.3777 0.4466 0.1885 -0.8402 1.5206 -0.6439 1.204 -0.2446 0.8865 2.3375 1.2973 2.4126 -1.425 -1.9777 -2.7673 -4.2629 1.1161 -0.2572 -1.7134 0.1306 0.1003 -0.4962 0.7482 3.3772 1.921 2.7004 -1.8427 -1.1112 -2.229 -0.4014 -1.6722 2.2324 -2.5382 -4.5541 -4.8426 -4.5571 -1.3963 -2.9059 -1.3383 0.2049 0.5456 -2.6739 -1.3889 1.9609 1.4413 -0.9776 0.3125 2.0468 -0.9388 -0.7614 -1.2891 -0.5153 -1.0628 0.2543 0.3937 0.8603 0.7834 -0.0836 -1.7696 1.3717 0.1077 1.4033 1.113 -1.8 -1.695 -0.7304 -1.7465 0.4258 1.2509 0.8592 -1.6239 -2.6427 -2.0498 1.3962 2.3913 1.1041 -3.1987 -1.2559 2.2543 2.0679 0.5885 2.0409 0.4814 2.3189 2.9103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040F60C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.7058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.927 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18047453798317521743 10906281 52 18059581222414085600 1100329 8 17688304591271975883 11582403 64 16757957384104914304 12633257 1 18341603802716396344 12714826 92 18188507850814787723 12716301 132 18335714818411796875 13140716 1 17978218693176964481 13965767 371 17482852442338659675 14022347 108 18197509432658409412 14115302 16 18190188901557468996 14223421 5 18123465248409904872 14955137 171 15246528770358094601 15209289 33 18340208462732334085 15420108 30 17195181756397302103 16945 1 18113612348646365628 18981168 100 10663284209810944739 20028762 73 18341898511437541519 20600515 1 18335983073727408764 20691752 17 18264479594821373061 21421861 104 17464269587980688995 23184049 29 18190179172897744403 23558518 356 18340474664863654709 23559900 14 18200030613168897502 2748010 2 18059567031836683044 3380486 145 17910388717268872623 35225 105 18188777136721856922 394222 165 14668142803427784054 81228 2 18262512714726978677 8809292 202 18270684151895154844 9709674 26 18272922843183880988 9981440 41 17052973026826548945 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.05 6 4.28 1.94 1.09 3.33 0.38 -0.47 0.18 -3.41 -2.27 0.71 0.28 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.035 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 3 10 7 9 12 4 2 6 8 11 5 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.29 10 -0.99 11 0.14 12 0.3 13 0.28 14 0.28 15 0.28 16 -0.12 17 0.14 18 -0.06 19 0.71 2 -0.29 20 0.58 23 0.57 24 0.33 3 -0.43 31 0.37 39 0.4 4 -0.68 40 0.4 41 0.45 46 0.36 47 0.36 5 -0.68 6 -0.53 7 -0.57 8 -0.57 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 cation 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 11 13 15 16 17 18 rings 6 3 11 12 14 16 19 rings 25 7 7 0 0 0 0 0 1 10