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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 -4.0501 -0.5422 5.7965 -2.0711 0.6719 1.0928 -0.1222 -1.4245 0.7231 0.5381 -0.5687 -1.2799 0.1445 1.3257 0.4188 2.0949 -3.9707 -3.3786 2.2901 -1.4213 -5.4924 -3.6923 -6.0154 -5.0554 3.2072 1.4804 0.8718 3.5143 4.4396 4.5912 5.8839 -1.1893 -2.1357 1.1769 -0.2528 -1.525 -0.7603 -1.6426 2.3478 1.4227 -0.0342 1.3439 -3.6154 -2.4456 -1.1487 -5.8394 -5.8704 -3.1861 -3.0502 -5.9619 -7.0517 -5.3081 -5.0796 3.1404 1.6368 0.9648 2.4605 1.1164 -0.1621 1.5071 3.5769 5.279 -0.6435 6.9119 5.2311 5.7052 -1.0434 1.4945 1.6583 0.1034 -4.2335 1.9458 -1.524 -1.065 -0.2633 -2.5784 -2.1567 1.3529 0.9982 -3.7072 -3.1701 -0.0394 1.2125 -0.0099 1.3477 2.0909 1.2165 1.219 0.7098 1.3289 -0.8453 -5.2962 3.3779 1.9461 -0.2656 1.1136 3.0821 -0.8007 -1.8976 -2.0855 -3.0783 -2.6805 -1.3803 1.9883 -3.3899 -4.5171 -3.599 -2.6786 2.1241 2.0386 3.1458 2.2475 0.6265 0.3018 2.0588 -0.384 1.0097 2.3839 0.8245 -1.9224 -6.1106 -5.7333 -4.9343 3.7859 3.6004 3.828 3.0264 -0.9113 1.9752 3.3409 3.5232 3.5012 -0.373 -3.0601 0.9861 -0.7973 0.2917 -0.2566 -0.6471 -1.4146 -0.4088 -1.5768 0.6946 -0.795 -0.5025 -0.9075 1.2663 -0.0217 0.3154 -0.3171 0.0379 -2.1274 0.1614 1.8228 1.4979 2.4976 0.3053 0.8894 -0.2164 0.3655 0.6373 0.6611 0.9915 -2.4524 -1.4759 -2.3213 -2.1552 0.5556 1.4469 0.0142 -0.7007 -1.6433 2.1693 1.5841 -0.1704 -2.5112 -2.0346 0.0126 -0.6794 2.1476 2.1092 1.5436 1.6777 2.658 3.4678 0.3316 0.1732 1.7518 1.2206 -1.2001 0.0504 0.5501 0.3732 0.8835 -3.8991 1.2657 1.7525 -0.0046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B5A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.5298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18269841925777521935 10493431 412 18341046414867188952 10674148 151 17775012259291233580 10906281 52 18269561692690022724 11115154 58 16834570559902257503 11421498 54 17775010025048507913 11445158 3 17531247317617273596 11578080 2 17172645753398745822 11763715 3 13551763850842470750 12422481 6 18263073340707486600 12633257 1 18335980977540826800 12788726 201 17623575650101931831 13140716 1 18410854395002678663 13540713 4 17753042800849005037 13583140 156 16082185511960261932 14020679 6 17916577777763846696 14178342 30 18336280032530531223 14363568 33 18194961830068506954 14444916 359 18409452471488035738 14739800 52 17274529920007455443 14765038 42 18340770442086846448 14790565 3 18411418453490893620 15420108 30 18131345285459781991 15475509 84 17617390914148746795 15775530 1 17391902661549913813 15927050 60 18412823620935687550 19591789 44 18337096909239785382 1979834 28 18187663374856608297 20028762 73 18125439958826227199 20600515 1 16081375094828723461 20642791 13 18124872610641230182 20642791 268 17484242955502491891 20739085 24 18335430045064083996 21120745 212 17328032473616293132 21421861 104 18124883360685415579 21756936 100 17560793385832241672 22182313 1 17824540773580554573 22224240 67 18411418436379187121 3411729 13 18200600189929717459 3633792 109 18194379299443411093 474 4 18342178860451604627 5104073 3 18193820752079342632 5171179 24 17975694983299432859 5265222 85 18334299765007732300 56638632 10 18272361014534480881 58260988 521 18114191795859327738 58807428 26 18411138047506696362 59755656 215 18263927626983023382 79837 15 18267588094518561819 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 605.41 10.55 5.01 1.83 3.81 6.81 -0.45 -9.83 7.24 -5.18 0.77 1.69 -0.51 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1309.335 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 16 14 17 15 10 19 13 6 3 11 4 8 12 18 7 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 12 0.48 13 -0.33 14 0.27 15 0.27 17 0.06 18 0.57 19 -0.15 2 -0.68 20 0.28 25 -0.15 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 5 -0.81 54 0.15 6 0.05 61 0.15 62 0.15 63 0.4 7 0.18 8 0.3 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 5 17 21 22 23 24 rings 5 6 9 13 16 19 rings 6 16 19 25 28 29 30 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings 31 1 1 0 0 0 0 0 1 1