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1.0988 -0.3871 -0.0114 -1.4735 -1.8085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0396169600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 115.1671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 16031566534532631802 10290309 65 18340498772415341190 105312 117 18262237716107607892 10675989 125 17546728153748240216 107951 10 18334009454724091635 11399939 17 16610005256672638579 11607047 141 16526411540340959475 11621639 254 17316792041997832628 11991303 11 18333731290998296319 12788726 201 17896306077946093875 13257819 37 18261946363449843197 133893 2 17550654523257044649 13690498 29 18263652929665087834 13785724 45 17686626045291813691 13941206 138 18263641762612942267 14068700 675 15359696507078875801 14114211 68 18121486961516641645 14251757 5 18412827988795159704 15163728 17 18044933468368599813 16067689 391 16553722988288355222 16067689 68 12174797040399819828 19958102 18 18269276760311838876 20775438 99 16480446305667886469 21133410 230 18263385654309622475 22393880 68 18334290990083812224 22849339 104 18408316705239155713 23366157 5 17470426454118164425 23559900 14 18059568123038302448 24771750 20 17617645572104424965 3298306 158 18198605667210236405 3383291 50 17845924182548879487 340366 18 18334017185544489980 3737641 26 17838061755619024170 4015057 19 17060041679918107576 4058900 60 18049162168398093689 4394409 98 17829602860643450162 4409770 3 18413394249794073227 44802255 64 18114188475696445372 484985 159 18129961042948176003 508706 21 18340481261495422214 513202 73 18190752014261329083 5265222 85 18410291380720616013 6009941 240 18409730643518546166 6376802 90 18339066181799840528 6898599 12 18259989275301505676 70634741 139 18270130114732491704 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 657.96 12.59 5.61 2.09 25.44 4.03 -0.2 -4.21 7.01 -9.37 -0.06 -0.52 -0.34 3.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1479.415 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 12 121 51 50 94 52 110 104 118 37 136 107 66 40 114 15 79 124 108 49 103 53 14 45 127 122 23 123 86 82 88 115 39 72 76 28 20 99 75 24 135 43 33 38 80 10 47 109 3 21 42 62 137 67 71 130 55 25 138 89 69 77 44 54 18 129 56 97 101 113 32 84 87 133 29 64 13 35 57 4 34 100 98 7 112 19 9 102 134 61 63 74 6 27 60 65 85 31 120 90 36 132 59 26 68 95 41 78 5 105 106 83 92 58 81 22 2 48 17 119 73 128 70 16 111 11 46 131 116 91 8 126 96 93 30 125 117 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.34 10 0.51 11 -0.14 12 0.31 13 0.62 15 -0.14 16 -0.15 17 -0.15 18 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.16 33 -0.15 34 0.16 37 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 donor 1 7 acceptor 3 4 5 8 cation 3 5 6 13 cation 6 11 17 18 19 21 22 rings 6 14 15 23 27 29 30 rings 6 5 6 8 9 12 13 rings 6 7 26 31 32 33 34 rings 6 9 12 16 20 24 25 rings 34 0 0 0 0 0 0 0 1 3