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-5.5875 -6.0412 4.8828 4.5344 5.7308 2.5674 3.107 5.6752 5.8064 3.4256 4.985 3.8567 2.2465 3.6505 7.4034 7.9792 7.4262 1.4173 2.005 5.1761 4.1526 5.7344 0.4158 -2.2714 -4.4106 -6.5138 -6.4638 -6.2749 2.8518 0.4676 -2.5687 -1.4344 0.7185 1.0663 -1.5561 -0.0599 -2.2243 -2.363 1.2773 -3.6921 -1.8595 0.933 1.7758 2.6512 1.9824 3.0199 1.424 0.71 -0.631 -1.2714 -0.6238 1.3716 0.6998 -2.6648 -1.6411 0.0486 0.3745 -1.7124 -2.1272 -2.3604 -3.4078 1.3352 0.5939 -4.327 -4.0382 -3.8465 -1.771 -2.5592 -0.8877 1.269 2.7542 3.0573 3.3573 2.607 3.8425 -1.167 2.4193 1.2071 -2.9509 -3.4479 -1.1524 -1.2278 0.6648 0.1053 0.3203 0.41 -0.0543 -0.4117 -0.3532 -0.7524 1.5975 0.0446 -0.4522 -0.1569 0.7147 1.4119 0.1149 -0.7164 -0.2037 -0.1337 0.2576 0.3093 -0.0103 -0.4603 -0.3994 0.5337 1.0285 -1.4837 -0.2417 0.2115 -1.417 -1.8377 -0.4266 2.3154 2.0326 -0.6381 0.0044 1.0646 0.626 -0.8521 -0.9169 1.6769 0.8956 2.3767 0.9627 0.759 -1.0786 0.5122 -0.7425 -0.6445 1.5037 -0.1967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039CFC3100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.7534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 99 18413388731468103406 11409948 8 18272358795169714234 117089 54 17972612258076599835 11796584 16 18262511473154661712 11963148 33 18264199374265458026 12107183 9 18269851822173801145 12596602 18 17346605226495896803 12623949 98 18202010927920370276 12633257 1 16056874758282917909 12760667 363 18271242729651210853 13402501 40 18411139121344031094 13533116 47 18060136574158611728 13631057 29 18337395929384526070 13911987 19 13767931204392106065 13955234 65 17986105438401392016 14251740 57 18410012165191354980 14251751 18 18335987480168337910 14420673 8 18409172095764165115 14866123 147 18195812856632430929 14910302 57 18187639159435523749 14950920 106 17561085799726165297 15352361 1 18408888429852895719 15361156 5 18041857141707189397 15537594 2 18059574745307530380 16990366 60 18266734694088080218 1768 124 18198058273792365643 17909252 39 18340207389011810826 1813 80 17530961401824096677 18608769 82 18410009927824877078 21033650 10 17023746697853135781 21049683 271 18342178857112289696 21130935 74 18272654588749750603 21307412 95 18335976490053708189 21682296 61 18412548730285545151 23559900 14 18336821992794498524 23572383 38 18335417993485863827 239999 70 18131636695001588716 25122255 55 18410582768449482703 3004659 81 17894632564923231564 3089732 80 18410294692034373387 312425 54 18272655614983262097 316301 35 18336823087947342378 3421961 26 18340206400810714097 4073 2 18411136922278551849 437795 51 18131628994557620104 439807 62 18335143046653792590 463206 1 18337112357841795971 465052 167 18059859437731677780 484989 97 18411987932432648510 5104073 3 17988928851022134401 54583773 228 18335428959692587166 5718773 13 18337952290774069994 59682541 35 18201990016379064978 59755656 215 18261672584569457454 636775 8 18199761254759692070 7970288 3 18408605894172672455 8863177 126 18412543206635504854 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.35 17.9 4.11 1.03 1.28 1.21 0.13 14.24 0.55 -1.59 0.04 -0.82 -0.51 3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1061.21 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 44 37 33 21 8 18 9 35 24 16 4 13 25 51 29 36 6 34 3 19 49 10 42 2 5 22 32 50 54 55 45 12 47 15 39 14 28 40 7 38 27 48 31 43 20 52 41 23 46 17 11 26 53 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.08 11 0.3 14 0.57 15 0.24 17 0.05 18 -0.11 19 0.33 2 -0.57 20 0.05 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.56 3 -0.36 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.57 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 17 18 19 rings 5 3 4 22 23 26 rings 6 20 21 22 23 24 25 rings 26 0 0 0 0 0 0 0 1 1