44386404 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 48 49 50 51 52 8 8 8 8 7 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 22 23 24 24 25 26 27 27 28 28 29 29 30 12 14 11 37 13 38 15 40 12 16 17 17 18 16 23 19 20 45 19 23 25 26 48 12 13 31 32 14 33 15 34 35 36 18 39 19 21 41 42 22 43 44 24 26 46 25 27 28 47 29 49 30 50 30 51 52 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 11 2 12 13 31 3 1 12 1 5 11 32 3 1 13 3 11 14 33 3 1 14 1 13 15 34 3 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 48 49 50 51 52 3.8669 4.6994 6.2504 4.7834 2.1167 0.3574 1.3195 -2.1155 -0.9231 -5.792 4.586 3.4835 5.8112 5.2575 5.3294 1.2007 1.5645 0.1173 -0.9736 -3.2661 -4.1855 -4.6594 0.2036 -4.1535 -4.8812 -5.6656 -3.1434 -4.6482 -2.8992 -3.6412 4.4063 3.3882 6.6529 5.7386 4.744 6.3661 5.4874 7.0121 2.0837 4.8428 -2.9819 -3.8115 -5.0618 -3.6821 -2.1207 0.2092 -6.303 -6.4572 -2.5554 -5.2253 -2.1211 -3.4348 1.4094 -2.0871 -0.1784 3.4423 -0.2015 0.089 -2.0649 -1.6658 -2.7481 1.1579 -0.7435 0.0198 0.0866 1.5051 2.1367 -1.1445 0.5146 -0.9475 -1.7939 -2.5094 -2.0089 -0.5923 -2.8231 0.5761 1.66 -0.2023 0.8162 2.9773 2.1288 3.1912 -0.7389 -0.2716 -0.0963 2.1628 1.5712 2.2069 -2.4623 0.4002 1.3287 3.8251 -3.5533 -2.5001 -2.6669 -2.0841 -0.926 -3.5981 -0.769 1.7138 0.0012 3.8051 2.3198 4.2027 0.4259 0.1798 1.4142 -1.271 -0.1212 -1.4589 1.2176 -1.2312 0.5389 -0.9634 -0.2445 0.4822 0.0827 0.0441 -1.3395 0.249 -1.1499 -0.5924 -0.4216 -1.0987 0.0144 -0.2011 1.2878 0.4345 -0.0614 -1.0545 1.387 0.3493 1.807 1.2949 -1.3265 1.5351 -0.5915 0.7769 -2.0711 -1.6829 -0.2488 1.5897 -1.6366 -2.1629 -0.9202 -2.0502 0.074 0.9856 -1.9244 2.0468 -1.7188 -1.4829 1.7988 -0.0489 2.5413 1.6351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5486400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.0516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.137 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18272087188930635632 10670039 82 18272926103296056891 12107183 9 18124313796857268578 12422481 6 16950563259636906326 12596602 18 17895473738584128795 12655364 131 17896581913214462250 13782708 43 15769489932564505031 14251764 75 17698739012681317305 14739800 52 18200290174552765794 14790565 3 18334295379128522558 15064981 113 17917994949430469852 15183329 4 18202004309302322782 16112460 7 18114461258123695644 20511986 3 18189603965693125417 20739085 24 17822573785538120526 23569943 247 17169804740577343002 2838139 119 18131063835725230560 3493558 16 18341902921498211132 397830 11 12973896961085954054 4197921 191 18410295838811526220 445580 37 18342747342518309564 44802255 64 17345480473719862740 5104073 3 17459742817384480490 550186 7 17988371463214534527 6299153 45 18337666391875452538 6328613 192 18261962933470685620 7808743 9 18272650117656789587 7970288 3 9511159847283016197 9981440 41 18410860928471460363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.02 15.49 3.66 1.41 9.58 1 0.1 8.54 -1.33 -1.78 0.43 -0.13 0.28 -2.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.156 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 63 57 18 16 123 101 109 38 23 58 52 124 27 6 118 84 91 76 24 15 71 121 93 103 61 26 113 73 10 97 62 8 117 88 104 115 48 33 4 85 98 126 25 96 64 20 45 75 95 89 114 125 102 46 92 9 56 47 127 7 81 43 69 112 100 17 111 22 3 122 116 120 108 41 60 90 14 86 74 31 79 19 55 44 110 13 87 105 54 35 5 30 80 37 68 32 42 82 29 11 34 99 119 28 12 77 107 40 67 39 94 21 50 106 65 72 78 36 83 2 59 49 66 51 70 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.56 10 0.03 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 21 0.18 22 -0.18 23 0.47 25 -0.15 26 -0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 45 0.4 46 0.15 47 0.15 48 0.27 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 9 23 cation 5 1 11 12 13 14 rings 5 10 22 24 25 26 rings 5 5 6 16 17 18 rings 6 24 25 27 28 29 30 rings 6 7 9 16 18 19 23 rings 30 4 0 4 0 0 0 0 1 3