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-2.8026 2.4023 1.4533 -6.8648 -1.1902 2.9026 3.5707 -3.3447 -6.7899 0.8106 -0.0084 -0.5251 1.647 1.6787 3.0461 3.8454 1.337 2.5531 -2.489 4.6685 3.1605 0.1411 2.6245 0.1999 4.4487 1.424 -4.7295 -5.6317 -5.505 2.7377 -5.5352 -5.0632 -0.0361 0.1774 -0.679 -0.8022 1.0908 1.9126 4.5206 4.5561 4.1102 4.9955 -0.8286 3.6065 -2.9082 -0.7268 4.4211 5.3043 4.5688 6.3395 2.5738 3.3125 3.2868 -4.8437 -6.5102 -5.2153 -4.7138 -5.8704 -4.2394 -0.6153 -1.2145 -4.6705 5.5052 -0.3794 -1.2058 -2.5141 1.1431 -0.6133 0.5552 -1.2563 -1.6198 -1.0679 -2.407 0.0256 -0.1046 -1.36 1.3846 2.0691 -1.0233 -1.407 -3.6971 2.1247 3.451 3.5067 -3.7551 4.1586 -0.3352 -0.9028 0.5643 6.1149 -1.9154 1.4613 -2.6799 -1.0186 -0.1043 -1.8688 -3.3501 -2.2085 -1.3898 1.3573 -1.0338 -2.4301 1.6443 3.8987 -0.249 4.0703 -3.0334 -3.5625 -4.7554 -0.663 7.1857 6.0165 5.7432 -2.7181 -2.3828 -1.4635 0.8803 2.1169 2.0974 -1.3673 1.7622 0.5297 0.6565 0.2921 0.1553 -0.1901 0.0361 -0.4329 -0.7334 -0.3734 0.8893 -1.1266 -0.9627 -0.193 -0.1546 -0.2617 0.0118 0.1434 0.5875 -1.5481 0.5111 0.1159 0.3572 0.3306 1.294 0.4471 -0.3479 0.5124 -1.0997 0.7671 1.5729 -2.181 1.1594 1.7841 -1.6179 -1.8204 -0.9413 -2.008 0.5993 0.1072 -2.4137 -1.7628 0.0346 0.4468 -1.275 0.4074 2.1146 0.642 1.7216 -2.1925 0.9275 -0.1601 1.6389 1.3006 1.7498 2.5162 -3.0407 -2.5244 -1.8408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966EC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0481 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.234 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267584598546927854 11456790 92 18116439138092961745 11720765 8 18339349778152447193 12166972 35 18060142041978760689 12293681 4 17762608500075383725 12788726 201 18192718834853278570 13140716 1 18050286170039602752 13402501 40 18260826021141160381 13540713 5 17684383759131252238 13583140 156 18336275625636129403 13782708 43 17967534554523476395 14790565 3 17473825507747038828 15081414 286 18342744043651311380 15198563 99 18126870213390573708 15351339 4 17970902267964265899 15419008 47 18186811262135619877 15439362 3 17981610678359950412 15629462 23 17547554995218958151 15927050 60 17909833476728916086 16988056 13 18410854382313800588 16992752 21 18121505649046375918 16994733 274 16081663291413597308 19301679 30 17978784606774630930 19311894 1 17763459518292446221 21033648 29 17968095365450464265 21279426 13 18043805386618143679 2132832 1 17988366966547195425 21792961 116 18188784855448306086 22122407 14 18271822215988552937 221357 26 18409163273816988965 23559900 14 18410856581632045803 23845131 108 17904483261263722226 24771293 8 17987500663538856344 24771750 20 17977965788470322500 376196 1 17411898766749965632 4015057 19 18336536141425422211 508706 21 17749096800152239853 5265222 85 17472429123658487628 57124632 79 18125152981615985137 6697151 62 18191842584152160279 7399639 24 17830461940033560355 79837 15 17257926525528657928 9896288 288 17545305390414045658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.87 13.22 6.73 1.33 24.49 9.21 0.24 -5.44 2.09 -11.34 -2.83 0.83 -0.39 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1364.011 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 11 3 29 10 18 32 23 13 9 30 19 6 15 22 21 26 12 16 28 33 8 17 14 31 24 27 7 5 34 20 25 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 -0.41 11 0.16 12 0.22 13 0.22 14 0.3 15 -0.16 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.69 21 0.28 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 0.06 27 0.08 28 0.06 29 -0.04 3 -0.57 30 0.11 31 0.28 32 0.18 33 0.18 4 -0.36 41 0.27 44 0.15 45 0.15 46 0.37 47 0.15 5 -0.02 51 0.4 6 -0.51 7 -0.66 8 0.03 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 5 10 28 29 30 rings 5 8 15 16 18 19 rings 6 18 19 23 24 25 27 rings 6 7 11 14 15 16 17 rings 33 1 1 0 0 0 0 0 1 2