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-6.6929 3.5497 2.7346 3.6859 4.552 5.7765 4.9452 5.9347 6.7849 4.2735 0.5336 8.2752 7.1644 8.0192 4.5416 2.6698 -2.4111 -0.7032 -3.7581 -7.03 -3.8159 -4.1104 -5.3973 -6.0746 -7.7365 -2.1452 2.0184 1.6011 0.1724 0.0926 0.9434 1.2744 2.074 -1.2192 -1.9651 0.82 2.3729 0.0037 -1.3064 -1.8627 -3.3366 3.1967 0.6652 -3.2221 -3.9596 0.4686 -0.2048 1.5275 0.1807 -1.3423 1.913 1.2395 0.4095 1.8825 1.861 0.3746 1.5097 3.014 2.9194 1.4349 -1.3472 -3.964 3.3979 4.1571 2.6653 -3.7024 -5.0192 -0.6799 -2.6472 2.0993 -0.3327 -1.0097 -2.1543 -1.7601 2.7374 1.5397 1.1419 -0.4362 1.4159 -0.4768 -0.0955 -1.0342 0.0282 -0.5615 -0.2137 0.324 -0.2194 0.4956 0.3528 0.6086 -0.4796 0.5829 -0.0791 0.6261 -0.2172 0.3144 -0.0819 -0.8677 0.7308 -0.8407 -1.7479 0.7579 -0.0279 -1.8892 -1.4504 0.8257 0.5127 -1.3853 -0.9822 1.3324 0.8981 -0.9104 0.9819 0.6934 -0.4596 -0.8996 -0.4333 0.516 -0.7128 1.8699 1.3676 -1.4464 -2.4968 -1.1535 -2.2909 1.3902 -0.0068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342699D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.7007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17760086216624185042 10595046 47 18342455924824099173 10906281 52 18261398888047194444 11135609 187 18410291436470411633 11135926 11 18410566301576330455 11297750 10 17534051979445314958 12107183 9 17693382136153506161 12236239 1 18200312105330641219 12293681 160 18060424646431825712 12597179 24 18186804716225620202 12788726 201 17489314036352681761 13073987 5 18411426077495304273 13140716 1 18334304149911209810 13150687 139 18059303136461360772 13533116 47 18342458084533155784 13540713 4 18190766252568804818 13631057 29 18126842923025657143 13726171 33 17632027411522266729 14117953 113 18261397780415729012 15081414 286 18186526475301560013 15250474 111 18201423767442796295 17980427 23 17314232357405541238 18335252 98 18334862758142908811 18608769 82 18265055919983338867 20511986 3 18200865210860726933 20554085 129 18130212857619186224 20612939 158 18335984156401564767 20642791 105 17974573795114255658 21033648 144 18260824891570004095 21033648 29 16950561031229296479 21049683 118 18124290939584366048 21054139 6 18270111456360349791 21403212 168 18336256904495412032 21781055 127 16343153394880942203 22149856 69 18117024155656856977 22182313 1 18118995643865933202 23522609 53 17702681960172916641 23559900 14 18334864883239363610 23569917 315 18336833086848355586 25147074 1 18058178219590650449 3004659 81 18200592467568476671 335352 9 18408611336581896214 3411729 13 18333167263461563106 4073 2 18335706061474692363 4149490 64 18260833679041566747 5104073 3 18187936062230044299 5385378 56 18335422353125394200 543368 44 18413671323162651885 5758199 1 18411983593719282892 6327066 14 18264490758063776612 6669772 16 17676201368656716458 67856867 119 18340484461266968290 9981440 41 18263651817453259466 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.08 16.37 4.08 1.06 3.93 2.92 -0.11 -15.86 -2.36 -7.73 0.61 0.87 0.07 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1129.77 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 291.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 26 55 50 12 88 77 43 37 17 15 48 58 73 10 5 54 25 23 80 40 49 79 41 56 72 71 85 69 86 46 64 30 84 16 32 19 87 61 82 7 28 33 53 78 34 24 75 52 67 9 31 66 38 74 44 4 65 8 21 60 83 39 57 18 59 6 51 63 81 35 47 14 70 13 62 22 11 27 29 2 45 42 76 20 68 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.53 10 0.03 11 0.62 13 0.03 14 0.05 15 -0.15 16 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.57 36 0.15 37 0.15 4 -0.48 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 46 0.15 5 -0.55 50 0.15 51 0.15 6 0.3 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 21 22 23 24 26 27 rings 6 4 9 10 11 13 14 rings 6 9 10 15 16 19 20 rings 27 0 0 0 0 0 0 0 1 7