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2012.05.21 039685F800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.2764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18201995492145680316 10280341 67 17058070363930573464 10554248 39 17274825701726041590 10625338 86 18341894155438104016 11411753 3 18269294429338718759 11476731 118 18060133254144449032 11991303 11 15626219169445057796 12522641 126 14692302681916377468 13560911 23 17750239264967084619 13878862 14 16773799212921788992 13911987 19 16702303442922874239 14347424 109 18335977581070612722 14394314 77 17967810561489444984 14400156 162 10737286806376828485 14904525 67 17984699185348444824 15021287 119 16081371886198405567 15274700 208 16199285747304065544 15350500 55 18271801346294074872 15705408 1 13398330383632203739 15773879 53 17489311849882811560 16664035 7 18265334100782988557 16994733 274 18130495375624018029 2026 5 9079127656638527452 20511986 3 18412540990306234367 21033648 29 18260550008803512039 21130935 74 18260829311012788930 21585482 111 18340769334370685136 23522609 53 17096386067059943390 23559900 14 18196679352692752342 249057 25 17386577997620487527 2748736 6 18342450452713880920 32027 91 17983597216129184783 3918712 181 18202278122226689768 4073 2 18409451384254823651 4169191 19 18202006546642927408 4258327 124 17132109148301704269 437795 160 17821734953614932713 4403749 210 18270960257989081407 504579 68 11815622930695833179 5104073 3 16950861300508055887 6058803 2 16663486421723488191 6697151 62 17342396085321227966 6698420 124 18126021373512823963 999808 66 11674876697507619529 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 723.56 24.92 4.04 2.08 0.86 0.42 -0.18 23.22 5.61 -7.25 0.84 2.48 -0.03 3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1535.815 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 406.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 78 121 97 84 19 89 43 23 88 136 66 29 122 15 127 16 67 94 65 36 124 102 116 86 47 99 125 96 39 123 98 81 100 90 76 101 35 114 138 112 58 113 109 73 30 40 4 48 115 141 68 80 129 24 25 74 17 6 62 51 142 103 128 13 93 104 75 134 56 107 60 106 28 110 130 131 139 77 14 126 135 55 72 52 95 133 117 61 46 54 2 22 140 143 59 9 69 118 111 105 12 42 144 27 120 20 57 79 71 83 119 7 70 49 82 10 87 33 85 91 8 50 26 92 53 11 137 132 44 37 108 63 18 38 21 5 3 64 41 45 34 31 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings 38 2 2 0 0 0 0 0 1 1