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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 3.1988 -3.2353 3.527 -3.8705 -2.0927 1.9839 0.2486 -0.5336 -1.7896 -0.8675 0.7692 -0.5889 0.5472 1.8796 -4.2766 -3.1537 -1.6225 -5.656 -5.3362 -1.0674 2.3959 2.1359 -2.9668 1.1671 -1.7961 3.8385 -3.7051 -3.1273 4.1641 4.8502 5.5014 6.1876 6.5132 -3.2227 -2.5553 -1.6049 -0.212 -1.042 0.6403 0.9337 2.6597 -4.0059 -5.7488 -5.284 -5.8262 -6.285 2.3032 1.7496 1.812 1.6246 -3.4381 1.1963 2.1714 0.8044 -1.2981 -4.7419 3.6797 4.6094 5.7545 6.9754 7.5544 -3.9582 -2.9168 -2.3918 0.9843 -3.5751 0.5637 4.4647 -2.5408 -1.0811 2.2298 -1.3687 -2.034 -2.0813 -1.8396 0.1864 0.9091 0.3745 -3.5288 -3.2205 1.0762 -3.7259 -2.493 2.3614 -1.3526 0.6408 0.9498 3.346 3.5172 -0.9912 2.0984 3.362 0.176 -1.8261 0.5084 -1.4938 -0.3266 5.7304 -1.3661 -2.8395 -2.9096 -1.4403 -1.758 -2.9112 0.9096 -4.1547 -2.4132 -1.5553 -3.6036 -4.4751 -2.4256 -0.8524 1.6463 -0.0644 -0.0232 3.8388 3.013 4.034 4.4749 1.9937 0.745 -2.7382 1.4174 -2.1438 -0.0677 6.4935 5.9411 5.8203 1.8528 1.8215 -2.8956 0.8038 0.1152 -0.9086 -0.5914 -0.5951 -1.2071 0.7395 -1.2922 -0.5032 -0.7737 -1.1855 -0.2835 0.6496 -0.1242 0.2738 -0.5197 -0.1952 0.4675 -2.6735 0.282 -0.6685 0.1097 0.7024 0.5898 0.5031 1.3931 0.2281 1.6094 0.4444 1.1352 0.6961 -1.6103 -1.9254 1.0246 1.6086 -2.3787 -1.1171 -0.6385 -1.1287 -1.518 0.0186 1.3362 -0.1921 0.6855 1.1998 -2.9639 -3.3359 0.3645 0.3072 -0.9299 -1.437 0.0287 0.9004 -3.8386 -0.3117 2.147 0.0749 1.3036 0.9713 -0.3344 1.4042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C7100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.001 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18126002916989027757 10074138 170 18192971773592079834 10411042 1 18267019634549334763 1100329 8 18408886235657357329 11115154 58 17839984690277803775 11445158 3 15983120725393772834 11456790 92 18116162233304923739 11578080 2 17346332465649354010 11763715 3 17983561190412049430 12166972 35 17677320740350516102 12293681 160 17109072407819704861 12422481 6 18059574762598487283 12788726 201 18263379133863295831 12977781 61 17845383141213300646 13140716 1 18339080509778356769 133893 2 16660937694072472582 13540713 4 17988369148654923414 13540713 5 18041577896335106860 13692114 37 18270684143869780981 13782708 43 17918281931030695902 14028597 1 17967806146511284243 140371 6 18334297608127690154 14068700 675 18262227953905737954 14150022 121 18338504331626416088 14178342 30 18411983550484214862 14400156 260 18193582140723180161 14705955 166 18342444967951019530 15338160 23 18412257355330096184 15420108 30 17974848359551643793 15775530 1 17842581572827477654 15927050 60 18050567339784459283 15968369 153 18130215085837059980 16992752 21 18265341775710471582 18365409 1 18339071581021559429 18681886 176 17612068925878217276 19301679 30 18410858767333348282 19319366 153 17251754949508320494 20642791 13 18408601444476115250 21033648 29 17903900185842832560 2132832 1 18115026419346815502 21421861 104 18120382217710590779 22223350 30 18055654827440965502 22889206 1 17190650703365967465 23559900 14 17025145482728419319 23845131 108 17979349764298024505 23929065 36 18341322340867154361 244849 19 17202498714359383134 25147074 1 18040727986636805222 376196 1 17698155150125176309 3886686 26 18123187905482493834 4058900 60 17766563443517103936 469060 322 17168409499070624126 563151 97 17833534714472641613 653340 110 18412543180728947523 79837 15 18267307530507135785 9658208 31 18053960458331117150 9777508 108 18268989791528507611 9896288 288 18411693262688930298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.88 12 6.22 1.68 11.02 5.52 -0.83 -7.07 5 -13.54 1.68 1.88 0.04 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1449.422 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 23 25 21 7 26 6 8 22 19 11 29 4 28 14 24 17 10 5 9 27 18 13 20 2 16 12 3 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.57 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.19 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings 34 1 1 0 0 0 0 0 1 1