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-1.3516 1.0232 2.6642 -0.5917 -1.5717 -1.605 -0.1122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035587E500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.4407 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16988288555863463416 10622 236 18413673513110630617 11443803 9 17843409725023596428 11991303 11 16954775321032129085 12166972 35 18411139134344795645 12522641 68 17179424672941714004 13533116 47 18411136982529419649 13540713 5 18199771218082057281 1361 4 18195246844230099463 13726171 33 12252196155528533261 13782708 43 17059777706916991414 14068700 675 18340208496770462040 14347332 77 18260821575902866669 15001296 14 18262793098518713387 15183329 4 16732985293383917835 15188451 53 18060700563504394913 15392192 104 13254508846981053957 17134984 74 18040998491813698970 18222031 100 18335423426883159464 1979834 28 13398634965226562648 19841028 212 18413107277211906875 20028762 73 18201442449975598742 20775438 99 18190460648539256050 208703 8 18413670197026522287 21033648 29 13757809087968034553 21792934 111 16988848251165208001 255183 451 18410299090671878308 3004659 81 18412547639057689133 3383291 50 18201717375792132591 3886686 26 16838841698544676183 392239 28 14189565321819753993 397830 11 17346308276815127520 406291 66 18272933808642121839 4066623 53 16298376955902145940 4149490 64 18042965570098184913 42767 46 18341330020042878467 44880168 125 17836096576242663850 4756326 101 14635736228072985086 5085150 59 17561083593125915799 5372103 7 15069489171120312350 5718773 13 18131351904051539143 59682541 52 17458057175469127697 6086070 43 18261109613009643109 6712543 237 15195284227375802839 96874 4 18343018874329582415 9849439 229 9871454431790200958 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 637.55 22.47 3.99 2.22 30.93 2.49 -0.81 -22.12 5.49 -5.08 1.46 -2.67 0.31 -3.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1383.046 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.5 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 96 93 124 38 7 90 120 86 92 115 111 94 22 50 63 53 83 103 73 45 75 118 88 122 40 70 30 26 112 123 71 77 119 110 80 6 82 21 55 125 91 16 54 106 9 109 17 74 116 59 36 25 72 11 98 84 129 23 46 48 113 85 8 121 61 39 57 62 76 13 126 67 108 19 95 87 2 31 79 37 41 49 34 64 42 97 60 12 114 65 4 102 29 56 24 43 20 47 81 101 44 35 107 127 100 99 10 15 28 78 5 52 68 27 32 33 58 14 104 117 105 66 51 89 69 3 128 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.5 10 -0.49 11 -0.57 12 0.43 14 0.41 17 0.09 18 0.57 19 -0.01 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.44 25 0.17 26 0.05 27 0.08 28 -0.15 29 -0.11 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.56 36 0.4 4 -0.65 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.36 7 -0.36 8 -0.82 9 -0.64 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 13 15 16 hydrophobe 5 1 9 14 17 19 rings 5 2 11 24 25 29 rings 5 6 7 27 30 33 rings 6 17 19 20 21 22 23 rings 6 26 27 28 30 31 32 rings 33 1 1 0 0 0 0 0 1 10