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2019.06.18 128.0268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18125991900476807386 10290309 65 18192986025074321694 10653451 467 18265343806972052866 12788726 201 17398963059614050238 13692114 37 18340491178817637931 13757389 114 18265906941407802156 13835254 42 17476638058684860744 14395042 24 18047739683804022683 14444916 359 18339083688576200396 14725015 67 18196945370856851358 14747282 125 18341611465956995606 14866123 147 18338228396872563442 15420108 30 18409726300637028275 15775530 1 17682103392387378997 16728300 4 17387672948214353040 18365409 1 18124598845557700535 19301679 30 17762903564957112954 19319366 153 18201998785836840355 21033648 29 18270682085784719312 21703447 108 17974009440827633355 22223350 30 18126555963201695248 22956985 138 17826233986911254514 23559900 14 17543914507998205655 255183 313 18337385036957222952 3383291 50 18411698773558595728 3882209 13 17187267505912434002 4017518 198 18339374019248085142 57527295 17 15959215379574474023 6058803 2 17756995875637196292 6679774 75 18040727969647242738 6691757 9 18195780030234096816 79837 15 18267308809800643827 86090 222 18267042590980207612 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 764.18 12.54 10.49 1.81 4.52 26.23 0.36 -17.02 -9.93 -4.49 5.05 0.48 -0.92 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1675.753 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 77 34 84 38 26 59 60 86 55 13 69 71 80 20 46 24 43 42 73 21 65 25 6 74 48 27 52 75 4 45 66 58 51 53 15 14 85 67 33 44 7 9 40 36 61 62 79 82 49 56 28 76 16 3 81 35 50 22 8 18 78 63 32 57 2 5 72 17 64 70 10 11 41 31 47 29 83 19 39 23 68 54 37 30 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.68 10 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.41 19 -0.15 2 -0.57 20 0.28 21 -0.15 22 0.54 23 -0.15 24 -0.14 25 -0.15 26 0.08 27 0.09 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 0.28 4 -0.36 5 -0.81 51 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.03 71 0.15 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 7 10 14 17 19 rings 6 17 19 21 23 25 26 rings 6 24 28 29 32 33 34 rings 6 27 30 31 35 36 38 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 39 1 1 0 0 0 0 0 1 1