17516 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 15 15 15 11 14 14 14 15 29 5 7 8 16 6 9 10 17 18 19 20 21 22 23 11 24 12 13 12 25 26 27 28 30 31 32 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 1.6702 2.2825 3.82 -2.86 -1.8343 -2.1628 -2.4672 -3.1778 -0.5463 -1.2034 0.4133 0.0846 -1.5545 2.5778 4.958 -3.7997 -3.165 -1.5762 -3.2818 -2.2582 -3.48 -3.9996 -2.3151 -0.2752 0.8371 -1.3833 -0.9525 -2.6047 3.9407 5.2922 4.7045 5.7554 0.0488 -0.2039 -0.5543 -1.363 -0.2946 1.0365 -2.3842 -2.0961 -0.6267 2.0357 0.3726 1.7038 3.4589 -0.2384 -0.8952 -0.9019 1.3003 -2.9566 -3.0969 -1.8811 -1.3856 -2.8058 -2.657 -1.6593 2.4782 3.6907 4.1407 3.6589 -0.5471 -1.8973 -0.8714 -0.1776 -0.9838 1.245 -0.4565 0.1847 0.0095 0.2663 1.2691 -1.1324 -0.4106 0.103 -0.5739 -0.3171 0.3777 0.0541 0.3652 0.518 0.5959 0.9895 1.438 2.2197 -1.9099 -0.9879 -1.5076 -0.6152 -0.4448 1.4336 -0.2326 0.1392 -1.4646 0.0858 1.4276 0.1577 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000446C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.7662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11357001 24 18337117782511519833 12363563 72 18338801246425246455 12500047 106 18123464986665066272 12532896 13 17908429056572099501 12553582 1 18196388110854694119 13140716 1 18339934800211574633 15653759 3 18131067113280857378 16945 1 18340216180625138613 17841504 4 18048887591338930771 19422 9 18187652371356065766 20361792 2 18269557315733096351 20510252 161 18055638313181235001 20524608 308 18197782106909442581 20645477 70 17761202616115843735 20671657 53 17458343091199624654 20711985 344 18410284783871564057 20871998 184 18272656722746811295 21524375 3 17693370045372336957 21650355 55 18411138043301555897 22112679 90 18269015213524672673 2306618 200 17917714556537460843 232386 152 18335711571421685551 23402539 116 18271799082835591597 23419403 2 17834070442432405629 23526113 38 17901370505649348059 23557571 272 18200888262198072580 23559900 14 18409440397923302112 257057 1 18269269243734033221 2748010 2 18269835479321891085 3071541 236 18263641762797727149 3086196 2 18411696578223665156 633830 44 11675690310337211987 6338986 31 18270111465330176687 7364860 26 17763746889863271081 81228 2 18339653247935936869 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 6.55 2.98 1.01 9.37 2.14 0.08 -4.65 0.46 -3.38 0.49 -0.24 -0.43 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 593.95 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 27 53 38 47 20 26 23 60 62 46 61 24 45 19 59 48 7 41 21 8 52 51 58 54 12 13 57 50 55 14 39 29 10 30 63 11 32 16 40 17 15 9 18 56 36 31 4 43 3 35 42 37 49 34 33 44 5 6 28 2 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.23 10 -0.14 11 0.08 12 -0.15 13 0.14 14 0.78 15 0.3 17 0.15 2 -0.57 24 0.15 25 0.15 29 0.37 3 -0.73 4 0.14 5 -0.14 6 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 donor 3 4 7 8 hydrophobe 6 5 6 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 2