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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 6.133 2.2012 -0.4214 4.2688 5.4243 -6.3409 5.2955 5.6403 7.6188 1.0499 -0.1755 -1.4992 -1.7477 2.1694 0.8218 -0.5148 0.2667 -3.1483 1.7685 -2.6583 -4.0221 1.3 -4.2238 3.5587 -3.262 -3.3856 -5.1063 -5.2402 4.0274 -4.3967 -5.4014 -0.2882 -1.4386 -1.8057 0.8183 1.6354 -0.6454 -0.2849 0.1184 2.3115 1.9319 -2.4884 -2.6693 -4.0156 1.6392 0.4092 2.0687 -2.8754 -4.3082 -2.724 -2.6893 2.7998 0.3272 -5.1655 -6.09 -4.8914 -5.9912 3.771 3.5476 -4.5083 5.5939 6.0031 -1.6908 1.0326 -1.3399 2.2141 -0.2323 -2.1602 -2.5048 -2.3547 -1.6711 0.8196 1.5896 1.1819 -0.342 1.5147 -0.6764 -1.2102 3.0493 -0.8215 3.0074 2.0382 1.5963 1.05 0.1149 1.2806 -0.79 -2.2704 2.5533 -0.3384 -0.1585 -2.7117 -1.7699 1.3578 1.3619 -0.4452 -0.8526 -1.2761 -2.223 3.6787 3.4667 3.6085 3.4666 3.0879 1.9955 1.7166 2.068 0.8908 0.3704 0.1367 -0.8837 -1.6175 -3.0171 1.6004 -1.9286 2.5502 2.2895 3.5806 0.3191 -0.5865 -0.7283 -3.7633 -3.4035 -3.2269 0.2161 1.9106 -1.932 -0.3124 0.2166 1.693 1.3345 -1.1738 0.4265 -0.2523 0.2879 -0.3771 -0.1122 0.5702 0.0416 -0.5204 0.2207 -0.6642 0.5717 0.1628 -0.3847 -1.7688 -0.0767 0.0581 -2.2061 -0.2617 0.1304 0.6782 0.025 0.4907 1.0079 1.3601 -1.455 0.9852 1.1242 -0.3774 -0.1233 0.9265 -0.7816 -0.1656 1.5534 -0.1078 1.2607 -1.4754 -1.9878 -2.3793 -2.1504 -2.64 -2.5261 -2.6816 -0.6374 2.4254 -2.1277 1.2244 -0.2729 -0.1847 1.1005 -0.9465 0.823 0.7275 1.59 -1.4379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432F08C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.2467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.185 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18412255125661483385 10675989 125 16752683864609242589 11135609 12 18409173216249424121 11456790 92 17988937673860400195 11578080 2 12031239333760526427 117089 54 18335710476195391706 11796584 16 18338515236289534022 12107183 9 18339083666310632313 12166972 35 17895201025599203884 12236239 1 18113903753893517164 12422481 6 17561362851276983622 12633257 1 16701742760374360609 12643181 29 18335976455061070320 13009979 54 18187090567737406925 13073987 5 18410012177923574952 13140716 1 18343023332901469465 13224815 77 18197495336881829037 13782708 43 17676482869482481666 14251764 30 18113054943590616898 14341114 176 18335142054837730385 14420673 8 18410857616281138603 14955137 171 18413109459034012328 15042514 8 18340207401448371288 15064986 96 17988095417752153735 15196674 1 18411698811417203268 17492 89 18266455601978798651 17980427 23 13254790256936942522 1813 80 17676200269756940004 18393751 57 16474842262763799305 1979834 28 17418103100744281662 21033648 29 17631717353206113105 21267235 1 18410299112067066610 21279426 13 18409728430840242324 21682296 61 18343025479925824231 22182313 1 17916604076154171725 23522609 53 18121252923573039573 23559900 14 18341040844500483880 3004659 81 18335703807101853204 335352 9 18341326691527237269 3383291 50 18335134319539301938 34797466 226 16443629128651706684 350125 39 18268155425781612921 4073 2 18187929534127582792 465052 167 18341618126954457094 474113 269 18267580390423691215 5104073 3 18272369788993690560 513202 73 18334301976614975307 559249 180 18340200795788273797 56633871 153 18271246135666011927 57527293 21 18057053621670834311 6086070 43 16988261141298391449 7970288 3 18265330797220648955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.86 14.96 3.47 1.34 13.4 0.5 -0.35 -11.13 3.97 -0.04 0.61 -0.51 -0.47 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.04 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 16 4 14 9 7 17 6 8 12 5 10 3 11 15 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.51 14 0.34 16 0.28 18 0.28 2 -0.68 21 0.14 23 -0.28 24 0.45 26 -0.29 28 -0.14 29 0.34 3 -0.68 30 -0.14 31 0.54 4 -0.57 5 -0.55 51 0.15 52 0.4 53 0.4 57 0.15 6 -0.57 60 0.15 61 0.5 62 0.5 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 10 11 14 17 19 rings 6 10 11 12 13 15 16 rings 6 12 13 18 20 21 23 rings 6 18 23 26 28 30 31 rings 31 8 7 1 0 0 0 0 1 6