68626012 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 35 8 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 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 17 4 5 4 6 20 21 22 23 8 11 10 24 8 12 14 25 10 15 16 26 13 27 13 28 29 30 31 32 17 33 18 34 19 19 35 36 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 6 3 24 10 9 26 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 -3.4227 1.8415 0.1825 1.598 2.7258 -0.8502 3.4823 2.5819 -2.7982 -1.7641 3.7705 4.527 4.6711 3.3285 -2.6464 -3.9305 -3.6269 -4.9109 -4.7592 0.0783 0.0098 2.3161 1.6953 -0.8328 1.7641 -1.7697 3.9356 5.2349 5.4884 2.6675 2.9064 4.2957 -1.765 -4.0662 -5.7926 -5.5327 2.8159 -1.5605 -3.0498 -2.4995 -0.5503 -1.9644 1.7187 0.6905 -0.6483 -1.6918 -0.7629 1.5061 0.2653 3.0448 0.4032 -0.7118 1.3911 0.2762 1.3275 -3.5512 -3.8019 -3.3229 -2.0462 -1.4285 0.8501 -2.2763 -1.7217 2.2992 0.0982 3.6865 2.9357 3.5465 0.4903 -1.5246 0.2267 2.089 -1.9011 0.5186 -0.3921 -0.5207 0.2435 -0.5276 0.5855 0.8644 0.3198 0.4167 -0.6563 -0.3142 -0.9348 1.25 -0.5841 1.1321 -0.6761 1.0403 0.1361 0.5778 -1.1702 -0.4322 -1.5165 -1.472 1.563 1.3339 -1.1387 -0.54 -1.6304 0.6591 2.2549 1.362 -1.2138 1.8414 1.6725 0.077 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417265C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.99 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18413385457932370489 10670039 82 18260839240928892836 11595378 159 16732698320638344749 11796584 16 11887673940168932215 12363563 72 8935004797312399410 12596602 18 15430331259897864845 12769317 202 18341609270209893578 13402501 40 18409169896055432173 14123255 52 18412824719977102162 14251764 38 18046617902944526237 14341114 328 16443355303075066382 14468879 13 18187643575057341425 14848178 96 18272086132136500944 14957384 54 18263344963171885362 151778 21 18411982455457412754 15422964 175 8574718987776419218 17834072 32 18342177799352206170 17868525 174 17608638419482036890 1798214 55 18341330071644834802 18186145 218 18131069350679425562 20621476 13 18121769539524045837 21033648 29 18410002239116271729 21095088 737 18125980879712013031 21864079 5 18340758338446512746 22182937 141 18198347449070334474 23227448 37 18342457096933693111 23503958 25 18333453157284628052 23536364 44 17839761265857233334 23559900 14 17830450584108582243 3187 122 17825388737490079731 341906 21 17168429255629931831 3459 39 18127666405610630936 3524813 1 18410573985220237372 4371632 12 17913174776744710345 5252454 2 18341330071497161138 54672768 99 18118957001812939324 633830 44 17846782892687488933 7808743 9 18118130388417755724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.08 11.56 3.51 1.31 0.87 0.15 0.16 7.09 -0.53 -0.66 0.63 0.6 0.79 2.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 116 29 130 58 78 117 55 39 37 51 110 134 94 100 21 38 112 61 57 95 28 135 8 102 25 12 118 89 19 77 67 70 104 88 30 93 106 79 82 46 65 84 90 22 131 109 18 35 32 92 20 56 107 73 41 42 68 15 59 69 103 129 114 45 16 10 33 133 113 127 132 98 53 17 72 52 63 76 66 85 81 50 74 26 48 126 6 62 87 115 124 43 125 4 121 44 14 60 99 101 40 34 122 120 91 75 36 49 7 54 119 3 108 123 80 83 13 23 5 86 111 27 64 2 24 47 71 97 11 96 105 9 128 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.11 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 -0.15 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 33 0.15 34 0.15 35 0.15 36 0.15 4 0.28 5 0.08 6 -0.29 7 -0.14 8 -0.15 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 2 acceptor 6 5 7 8 11 12 13 rings 6 9 15 16 17 18 19 rings 19 0 0 0 1 0 1 0 1 1