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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 8 9 13 10 42 2 1 9 1 8 11 43 1 1 12 5 23 22 48 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 -0.4011 -3.9184 -2.1514 6.3661 -1.9122 3.2334 -2.5421 0.5894 0.8283 -0.5716 1.9052 -2.1777 1.8537 -2.7126 -2.9082 -2.7517 -0.4781 -2.9435 -2.5638 -1.8845 -2.4317 -2.3797 -3.3918 3.6104 4.2234 -2.6033 -4.2272 -2.4924 -2.1522 -2.2326 4.6697 -4.4686 -2.2921 -3.4333 -2.1644 5.9977 4.3105 6.9666 5.2794 6.6076 7.7447 0.3422 1.0828 -0.4639 -0.4978 1.8078 1.7364 -1.3236 1.6344 2.6465 2.226 0.2298 -0.2078 -3.3908 -1.6704 -4.3335 -3.2704 -3.5091 2.7635 3.9141 3.9484 5.2103 4.3138 -3.2364 -3.0489 -1.5904 -5.0513 -2.5896 -1.358 -2.1293 -5.4653 -2.2357 -3.6214 -2.009 -2.2756 3.2773 8.0163 4.9987 7.361 8.0647 8.3784 7.8573 1.1163 1.5502 5.3263 -0.0762 1.7597 1.4717 -1.2853 1.8909 1.1384 1.2657 1.8118 3.1706 1.899 -0.414 1.0168 -1.186 0.0499 -0.6249 -2.5519 -0.0293 -2.581 3.9406 3.3042 0.1201 2.4427 -0.9195 -0.6833 -3.7679 0.5232 -3.7662 -0.4714 -0.1384 -4.9614 0.4677 -4.9583 -0.5416 -0.9523 -1.0925 -1.5032 -1.5733 -0.1878 2.9342 0.1029 1.4933 0.1825 1.5649 2.8966 3.593 2.3391 2.5196 0.889 0.2182 -0.9056 3.8408 3.6164 3.0118 2.6932 4.3449 -0.5765 0.1026 3.4546 2.254 2.4453 -1.6426 0.0682 -0.9449 -1.1449 -3.787 1.0003 -3.7729 -0.183 -5.9004 0.8967 -5.8963 5.7816 -0.9301 -1.1806 -1.8833 -2.0038 -1.234 0.4099 0.23 0.9267 -0.4629 -0.7902 1.7397 -1.5932 0.5609 -1.8356 -1.1494 0.1892 -1.9689 1.0436 -1.8633 -2.0203 -0.7832 -0.9271 0.3699 1.8711 1.6973 -0.0018 2.413 -1.3896 -0.5599 -2.7735 0.9841 1.035 -3.2388 2.262 0.7093 3.6763 -2.1064 0.0926 3.5218 0.0068 4.2265 -1.3803 0.5132 -1.1665 -0.3254 -2.0052 -1.5847 2.0874 -0.923 -0.0637 -3.0365 -1.8722 2.1075 0.9965 -2.4077 -3.0006 -1.5981 -2.199 2.6894 1.4058 -0.1555 0.2086 -2.3013 -3.675 -3.0964 0.9481 2.0397 0.7152 0.601 2.1274 -3.761 -3.3631 -3.647 1.7222 1.7911 4.2459 -3.1862 3.9508 0.5509 5.2064 -1.907 0.06 -1.4979 -0.0674 -2.9832 -2.2381 2.141 1.4233 3.0933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396776A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.3415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17130166220602603411 10928967 22 18335143103068921690 11387372 6 17629789815303112302 11421498 54 15968536992621306983 11607047 403 18120381952594159281 12608794 3 18270418130274201917 13135754 10 17677351419433767041 13690498 29 18261404355698811644 14114206 34 16588569994030463045 14659021 117 18116696590742462058 14844126 61 18260536818937840397 14856354 85 17240776042247380305 14950920 106 17845940761417579906 15183329 4 14923944536371220170 15361156 5 17894628197321735140 16114785 44 18269267972350120325 18603816 31 17970888009174321266 20764821 26 17824837860605734214 22907989 373 14274282787477563235 3383291 50 18335975394557459693 5080951 261 17823395159853093564 508706 21 18411689994302999894 6636798 310 17558822034493036062 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.34 13.56 5.37 3.83 36.13 1.91 -2.38 4.59 -4.58 -7.18 4.1 -4.48 -0.9 1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1736.684 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 26 59 25 49 37 38 41 1 15 13 60 36 53 69 35 5 46 42 7 32 47 52 14 21 57 30 24 28 23 66 17 54 61 48 62 43 18 4 50 31 8 64 12 10 11 6 29 22 65 58 33 20 67 68 55 34 63 40 39 51 44 3 27 45 9 19 56 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 41 3 3 0 0 0 0 0 1 1