65350198 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 17 8 8 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 19 10 21 9 10 24 15 32 33 21 34 35 8 10 22 23 11 12 13 16 15 25 17 26 14 27 19 21 18 20 28 18 29 30 20 31 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 2 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 33 34 35 -5.4367 1.1084 -4.7918 -0.1016 4.7906 -5.4658 2.2044 3.4034 -1.3642 1.0291 3.5415 4.3749 -2.3726 -3.6347 4.6513 -1.6179 5.4845 5.6229 -3.8884 -2.8799 -4.6574 2.4713 1.9228 -0.0057 2.7823 4.2777 -2.1754 -0.8903 6.2408 6.4922 -3.0626 5.5947 4.0862 -5.3639 -6.1893 0.9124 2.0893 -2.3872 0.271 -2.7245 -1.086 0.5717 0.2123 0.4133 1.087 -1.0825 1.1742 -0.505 -0.3622 -1.4153 1.474 0.8414 -0.4534 0.6987 1.6169 -1.3461 1.3598 -0.2903 -0.5312 -1.8314 2.1869 -1.3332 2.2242 1.5905 -0.7003 2.4488 -2.9666 -3.4221 -0.2434 -1.7389 -1.5728 0.0169 -0.2972 0.8915 -1.0847 1.4667 1.5357 0.6978 0.3152 0.72 0.1976 0.4212 0.608 0.0315 -0.5792 -0.5544 -0.3554 -0.8555 -0.8379 -1.1308 0.366 2.2518 2.1522 1.5099 0.412 0.8035 1.2858 -0.83 -0.5712 -1.4596 -1.8065 -1.6482 -0.8849 2.0235 1.7487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E52A3600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17603578591577739188 11128504 68 16660647362282398588 12236239 1 15339117965722498600 12390115 104 18045489821706513621 12596602 18 13758066403316264270 12633257 1 14836118870941889504 13103583 49 16988575627467371491 13402501 40 18341899597093654494 13631057 29 14057580032522659393 13914758 101 16343702098338554857 13955234 65 17774151435796430952 14251718 22 18040435520670056348 14251732 14 17240772812811626059 14251758 9 14908189620459409593 14528608 73 16805603681233307684 14573314 32 18335417950340895164 14790565 3 17613427845178645845 15348495 7 9871458833815181516 15537594 2 17632855335203891446 17349148 13 16056598784995783117 17844677 252 18343024401678263841 17870717 6 18261390027656081693 18222031 100 16343696634517740208 193927 3 17775010042433857734 20621476 21 18336558195523370259 20645477 70 18342742893122127234 20871999 31 17967251996402000168 21033650 10 17241897480258338724 21267235 1 18040718121735099427 22061861 79 18342173349697412062 2215653 11 18341883078975975261 22393880 68 18187643540650285898 22950370 63 18272940426806429688 2297311 6 18259706709724439161 23503953 91 13183016332846664728 23557571 272 18113900476770127552 23559900 14 18335974350712237773 239999 70 18408601475051822944 2767999 5 13695587771621804750 2838139 119 13984661451743603894 2871803 45 18338515245048306282 3004659 81 18261672576601761858 314194 84 17775563139553155302 33382 64 18202008737260455466 34797466 226 17968106351570814124 351380 3 16558750109636266900 46194498 28 18114467872114933980 465052 167 17560808740640401398 474 4 12468643824518886656 4990 188 18333728009880749912 5104073 3 17917711241482013840 5281201 14 18334298652268369252 543368 44 15430040963364056357 5924683 9 9582934879480163093 59755656 215 18260542321471720931 960060 61 18342171146890963508 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.36 15.28 2.08 1.28 2.31 0.81 -0.01 5.16 3.89 -0.08 0.5 -0.41 0 2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 862.905 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 98 97 32 25 50 109 101 100 55 67 103 75 108 59 31 91 21 10 73 23 66 45 30 47 76 33 105 86 111 71 74 83 11 99 56 28 5 102 48 69 41 81 2 80 70 112 106 40 53 61 22 17 110 77 51 34 92 24 49 29 88 44 54 16 43 14 7 95 72 79 19 107 13 15 52 57 104 90 4 38 35 96 85 94 82 6 78 20 62 37 18 63 65 36 46 60 39 42 26 93 58 84 87 27 64 89 8 9 68 1 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.57 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 0.54 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 4 -0.55 5 -0.9 6 -0.8 7 0.2 8 -0.14 9 0.12 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 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 6 8 11 12 15 17 18 rings 6 9 13 14 16 19 20 rings 21 0 0 0 0 0 0 0 1 6