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54 55 56 57 58 59 60 61 62 63 64 65 -5.557 3.9485 -3.029 1.4829 4.2298 2.1486 -2.1553 -3.6031 -4.1032 -0.7728 -4.5205 -5.008 0.1895 2.4453 3.6496 3.5807 4.5617 2.1669 3.9414 4.6114 1.2988 1.7283 -0.4463 -0.0079 0.4219 4.3432 3.1077 -1.8019 -2.8186 -2.0921 -4.1257 -3.399 -4.4159 -2.589 -2.0103 -2.8225 -4.1826 -4.6967 -3.6832 -0.3573 -0.851 -3.9656 -4.9961 -5.8424 -4.4692 0.2778 -0.2147 1.5682 3.9132 3.5935 5.5639 4.6129 4.2355 5.5758 1.6257 2.3963 -0.6747 0.0963 5.0781 2.8493 -2.6098 -1.3113 -4.9175 -3.6251 -5.4336 -2.2788 0.4812 -2.4541 -1.1995 0.6582 -3.3446 -2.3033 -1.1596 -3.4179 -1.8158 -1.3439 -3.5494 -1.6579 -2.031 -1.4695 2.8861 2.0648 2.8226 -0.0497 -2.3104 1.8297 3.7564 2.7046 1.7708 3.6974 -3.6678 -4.1309 2.6439 3.342 1.8872 3.2836 1.8287 2.5269 -1.6374 -3.2762 -0.4428 -0.7336 -3.0868 -4.4031 -2.5194 -0.8529 -1.6844 -0.3914 -4.2215 -3.9658 -2.5929 -0.915 -0.2031 3.9313 2.5384 2.1447 2.4525 0.1611 -1.925 1.0982 4.533 0.9999 4.4328 -4.3422 -5.1812 3.9362 1.3385 3.8266 1.2382 2.4804 -1.5359 1.5342 -0.2397 1.2111 -0.7607 0.5428 0.9221 -0.6325 0.037 0.4843 -1.8379 -1.1848 1.6597 0.6606 0.2679 -1.6142 -0.7812 -1.0905 0.4107 -0.2811 -1.5447 -0.1517 -0.1213 -1.0601 0.3329 -0.4187 0.0048 0.3808 -0.2708 1.516 0.213 1.9998 1.3483 1.6789 1.4102 -0.9044 0.1966 0.8992 0.2702 -0.2483 -0.0273 -2.7206 -2.0928 -0.9599 -2.0447 2.2258 2.3567 1.0407 -1.645 -2.6556 -1.2156 0.242 -1.6468 -0.6017 -2.2789 0.2112 -1.4369 1.0649 -0.8428 -0.0804 -1.1573 2.0365 -0.2945 2.8828 1.7244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036E796600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 89.9124 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17901408980288795980 10675989 125 17977664539247915425 1100329 8 18264775358916744629 11513181 2 18341908367727889006 1361 2 17760356696442062637 13636023 20 17483107542190263095 13911987 19 17685791515147783701 140371 6 18336824307185804954 14117953 113 17689438183233163197 14681490 219 18194117654245939215 14840074 17 17903364702015008009 15250474 111 18410013255733682005 15351339 4 18191291866565778337 15927050 60 18337687338257069900 17909252 39 18269268139732123115 20737093 15 17759491433000921061 20764821 26 18335146336999453718 20775438 99 17688538932739140647 21133410 38 18341624736455529745 21703447 108 17913203441050631953 25265897 201 17697911110052094175 3027735 51 18266751366238032209 3298306 158 17685491348579363207 45266715 3 17337011055773147821 463206 1 18337393738239574849 5047190 2 18410856517444510331 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 647.46 11.13 7.06 1.6 2.27 1.1 0.03 6.29 -2.31 1.29 -0.94 1.05 -0.2 -3.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1376.237 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.9 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 132 110 31 2 10 111 27 76 79 84 38 13 58 50 46 113 34 68 4 121 97 124 91 63 81 43 59 44 131 26 71 120 99 102 42 127 54 116 66 106 101 24 65 45 133 78 86 18 119 35 126 28 92 29 129 83 74 22 104 64 62 20 5 117 72 8 56 3 77 51 109 128 36 130 134 53 40 89 122 9 14 57 25 75 136 48 47 55 67 15 32 16 115 108 82 87 125 73 37 41 88 60 90 61 6 69 12 107 49 95 103 39 7 85 30 118 70 96 17 114 93 112 94 80 19 23 123 52 21 98 105 100 135 33 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.56 11 0.28 12 0.28 13 0.37 14 0.41 15 0.09 16 0.14 17 0.3 18 -0.14 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.87 48 0.4 5 -0.73 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 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 cation 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 6 1 3 8 9 11 12 rings 6 18 21 22 23 24 25 rings 6 28 29 30 31 32 33 rings 6 6 14 15 20 26 27 rings 33 0 0 0 0 0 0 0 1 7