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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -3.7106 2.9506 -0.1492 -1.8311 1.7018 2.5065 4.7614 -4.0335 -5.1831 -4.5502 0.5354 -6.1306 -5.5011 -3.1861 -1.1795 -0.9316 -6.6461 -0.432 -0.1685 2.8249 3.9297 3.7753 5.1763 6.2157 5.9591 1.8364 0.9398 2.0661 0.2726 1.3988 0.5022 -1.4456 -2.274 -3.4728 -4.7889 -5.7635 -5.0722 -3.7176 0.8822 -6.9763 -5.6091 -4.9437 -5.9064 -0.4871 -1.8672 -1.4882 -0.2418 -7.2677 -7.2882 0.0993 -1.1668 -0.8827 0.5534 1.6754 5.3498 2.0756 7.1955 6.736 0.7562 2.7488 -0.3961 1.5789 -1.975 -1.3464 -1.7899 -2.3706 -3.2736 -1.7066 -3.2653 5.141 -1.6245 -2.2915 0.3984 0.7909 -0.9065 -0.0795 -2.0682 -3.1311 0.4033 -1.5844 -1.4465 -1.3244 -2.1149 -0.7561 -2.5501 -3.3533 -2.4344 -1.4761 -0.1039 -1.9612 -1.0719 0.2822 1.5975 2.1347 2.2514 3.3255 3.4422 3.9792 5.3123 6.1918 -0.2006 0.7833 -0.6696 -2.7952 -2.6111 -4.1056 0.9341 1.1228 -0.9807 -2.4451 -0.4953 -1.0029 -2.3529 -1.2997 -0.3689 -1.3996 -2.2866 -3.3223 -4.1794 -3.6547 -1.5407 -3.0287 -0.1413 -1.4273 1.0172 1.6375 1.8459 3.7235 3.9454 4.3569 5.7868 7.1636 5.7365 6.3532 -2.2548 1.423 -0.3766 -0.8915 -0.2708 0.7653 0.1472 -0.0582 -0.6355 0.7924 -0.1221 0.4598 1.8841 -1.1689 0.3888 -1.9367 1.3077 0.9157 -1.4666 0.5273 0.2663 0.3813 -0.1133 -0.3628 -0.2197 0.4773 1.401 -0.7332 1.1141 -1.0202 -0.0966 0.1943 -0.7179 0.559 -1.1867 -1.357 0.1559 1.2541 0.244 0.0082 1.103 2.6109 2.428 0.2094 1.168 -2.8488 -2.1838 2.1228 0.6937 1.8379 1.1778 -1.3529 -2.2347 -0.9547 -0.2203 1.5111 -0.6605 -0.4028 2.3501 -1.475 1.8716 -1.9663 0.2991 1.1768 -0.8603 -1.7092 -0.3047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0355FD8100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.4873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16316084289450880530 10439779 11 17766262551219789264 10675989 125 18264772228729832028 11059048 146 17329432156176924541 12156800 1 17980790163121788140 12788726 201 18337100190911050890 13590594 115 18411416193883746129 14020679 6 18041844033551788427 14028597 1 17749656404146919866 14394314 77 18341053024806442624 14681490 219 18411694370610553062 14849402 71 18265903638636058011 14955137 171 18410301332101402743 150020 26 18188205524484265261 15081414 286 18339641252287100758 151778 21 18120377824455139949 15210252 30 18261106439824642676 15276724 80 18272086085830649558 15444296 9 17774732965904949574 15483637 11 18121499046646984904 15968369 153 18127385896484700244 16993438 75 18120936105911492689 21133410 90 17417801817457971889 21792964 463 17678482804192903068 21987440 362 15909989763341589059 24771293 8 18056746849341966888 340366 18 18201159978381624910 46939830 39 18041289845373550037 6086070 43 18118938460645214687 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.59 13.05 7.34 1.47 5.42 14.69 0.26 -7.81 -2.72 1.7 1.2 1.45 -0.74 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1353.704 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 355.1 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 24 28 31 45 7 42 33 46 13 35 48 3 12 29 19 10 30 17 25 36 44 22 15 9 39 8 6 18 14 37 20 32 51 11 16 27 26 23 38 34 21 41 40 50 5 47 2 49 4 43 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 11 0.3 14 0.57 15 0.3 16 0.3 2 -0.57 20 0.54 21 0.09 22 0.41 23 -0.15 24 -0.15 25 0.16 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 5 -0.73 54 0.37 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 26 27 28 29 30 31 rings 6 4 11 15 16 18 19 rings 6 7 21 22 23 24 25 rings 6 8 9 10 12 13 17 rings 33 0 0 0 0 0 0 0 1 7