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03F81A9E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.2943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408888451053477525 10066227 112 17275101742994063944 10299344 5 16877946044667060810 10369192 42 17561086887265695853 106641 1 18334863840179151307 10906281 52 15338851879761471535 11200772 48 13039178221865130341 11315181 36 17676209096193930827 11524674 6 13118005517669560233 11646440 116 16877943841190732284 12082328 90 14764630820085837125 12166972 35 15213020457948931014 12596602 18 18186803548199997081 12760667 363 13479133493309564653 13073987 5 18114744833059774403 13167372 99 18408039602961457292 13288520 33 8862940581067819375 13403585 85 18408608046293932317 13533116 47 18337951191378695002 13540713 4 16227996009100225935 13668630 136 11530476723256566936 13685833 64 13551188892788028638 13782708 43 12324241663285487728 13862211 1 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15626224619484021418 3663271 9 17821726109111478440 4093350 32 18343017749644555314 4340502 62 18408326575079945662 465052 167 13334733523348613722 504843 32 16988555832148020375 5104073 3 17749664065724704579 5385378 56 17894624813114398602 5758199 1 17749112201177008146 58902169 19 13973961017525427688 59682541 35 16877950472462137417 59755656 215 9007064555987724200 59755656 520 18040994072297911754 6328613 192 16415478285116721554 9953998 17 17894634751889662977 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 483.81 23.69 1.69 1.41 18.68 1.03 -0.11 8.21 8.73 -1.89 -0.2 0.21 -0.11 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 989.126 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 117 50 68 124 23 104 111 110 123 128 27 103 86 115 63 129 16 80 35 43 52 13 57 49 53 89 118 105 40 96 97 121 36 81 74 24 44 33 54 58 112 79 109 26 77 127 85 21 71 60 46 75 25 120 106 91 98 67 108 42 15 107 39 87 19 45 102 6 4 28 99 84 20 7 88 18 31 34 122 62 93 95 12 82 9 14 72 76 51 114 5 29 90 126 70 94 69 73 59 61 41 11 32 48 55 17 10 113 125 56 30 101 22 92 116 78 66 65 83 38 119 2 3 100 8 37 64 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.18 11 0.3 12 0.3 13 0.57 14 0.1 15 0.36 16 0.18 17 -0.15 18 0.28 19 0.78 2 -0.57 20 -0.15 21 -0.15 25 -0.15 3 -0.43 35 0.4 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 5 -0.66 51 0.15 6 -0.87 7 -0.73 8 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 4 18 22 23 24 hydrophobe 6 14 16 17 20 21 25 rings 6 5 8 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 2