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1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 10 11 12 15 44 1 1 11 4 10 13 45 1 1 14 7 25 24 50 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 -5.9988 -6.0075 -4.1275 0.5533 2.3785 0.8288 0.7446 -2.7266 3.4477 -0.984 -0.5106 0.1574 -1.665 -0.114 -1.5882 2.8755 2.0077 3.3463 1.1945 2.9671 4.2005 1.9495 4.2416 0.5561 -0.4551 -4.0031 -2.3982 3.2859 3.6472 4.9459 -4.6177 1.6388 4.9887 3.3195 5.6972 2.3148 5.7166 -5.2531 -4.5447 -5.8156 -5.3437 -5.1074 -5.7428 -1.7682 -0.0891 0.9169 -0.2158 -1.3223 -1.9888 -1.0397 -2.4786 -1.8869 -0.8668 1.9188 0.4801 -0.1215 1.4903 0.3941 -0.9393 -1.17 -3.8785 -4.7216 -1.3912 -2.4684 -3.0932 2.5295 2.989 4.2423 4.437 4.9411 0.8609 5.0082 3.8486 6.2714 2.058 6.3062 1.2338 -4.0566 -6.3151 -5.0509 -6.1805 1.9832 0.3845 1.2589 -1.3087 2.0562 4.9343 2.0958 -1.0467 1.4225 0.558 -0.7067 1.5804 -1.6822 2.9589 0.2141 0.9468 1.7344 -0.3464 -2.4381 -1.1806 -0.6626 -2.1512 0.4643 4.3091 2.2688 -1.7347 -1.0231 2.7705 -0.9985 -1.7994 -1.3793 -2.9158 0.5131 -1.7652 -1.7663 -2.7224 -0.6263 -0.1525 -2.2977 0.1559 0.8468 -1.9894 -0.7625 1.0543 -0.3876 1.121 2.4507 -2.5783 -2.067 3.1422 -0.4037 1.1279 -0.3116 -2.8085 -3.2588 4.9638 4.2456 2.098 1.3148 2.8814 -2.8239 -1.4854 -0.6587 -2.0235 -0.3651 2.7506 3.4453 3.1184 -0.2552 -2.6963 -3.6748 1.3951 -1.6156 -2.6408 -3.3224 -0.6214 5.7966 -3.2596 1.1052 -2.7046 -0.5226 0.0647 1.5384 0.9021 -0.6852 1.9618 0.1217 0.3201 1.064 -1.181 -0.7097 0.0604 -0.9301 0.3012 1.1256 -2.08 -0.0228 0.8316 0.155 -0.0965 1.2826 -0.945 1.1832 -1.7656 1.3708 2.4401 0.8518 2.4921 -1.6913 2.4979 -1.3216 -0.4759 2.3214 -2.9479 3.6143 -2.5016 3.5266 -3.3014 -0.6673 -1.5231 -1.9058 0.439 -2.7617 -2.9532 -0.1275 1.0167 -1.5641 -1.4848 0.8323 -0.6704 0.5664 -1.9996 -2.606 -2.7143 -0.832 0.0222 1.9302 1.9338 3.1043 2.2543 3.0021 0.9391 1.6418 2.7005 2.9373 3.0253 -2.4792 -0.8868 -2.0904 2.586 -0.7086 2.2766 -3.5791 4.5507 -2.7958 4.3947 -4.2146 0.3165 -1.3904 -2.0784 -3.577 -3.9178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396555B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.7269 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11377469 6 18267325200019000801 11607047 403 16270498954395802368 11828532 37 15267336341314885695 12166972 35 17417813984925285469 12655364 74 13413048601069358022 12788726 201 18193281792937659985 13726171 33 15791732975753787325 13947930 73 15051731971778074148 14114206 34 18335718108588958248 15001296 14 17981870141702836879 17349148 13 16342872073969270229 22393880 68 18262517129795843959 23559900 14 17060338517997966959 27425 322 13767924628512293723 376196 1 17333633372990091184 460360 51 17605534597188700145 513532 50 17988068002585052154 550186 83 18343015571330543844 6086070 43 18338221765495708335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 13.67 4.01 3.74 14.15 2.55 0.47 -2.47 11.14 -2.45 -3.22 -2.48 -0.95 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1802.057 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 66 31 22 65 57 68 48 33 55 42 62 37 14 13 45 35 39 38 30 9 8 7 34 61 49 28 21 56 51 4 64 41 47 23 46 40 44 24 26 36 43 10 17 16 53 3 50 19 6 52 29 32 67 12 11 59 18 63 54 2 20 15 60 25 58 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 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 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings 43 3 3 0 0 0 0 0 1 1