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-0.3635 -1.2663 0.8709 -1.1358 -2.5695 -2.3843 0.2279 -1.0005 1.187 2.3744 1.3364 0.5283 2.8328 2.5455 -0.7885 -2.5571 -1.7217 1.6031 1.9486 0.2564 0.0284 0.1895 -0.087 -0.3207 -1.0587 0.7511 -0.4882 0.5847 -1.2236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398895000000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.3722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18342460301063334526 10675989 125 17327451428707963844 107951 10 17822293419205603027 11135609 12 18262805201578324385 11513181 2 17844247311468611766 12553582 1 18412547630119517098 12788726 201 18267856186181486201 13122387 1 17330839019653141422 13402501 40 18410568496347037391 14251757 5 18334856078334730724 14279260 333 18261955151270098210 14931854 50 18338226064325546695 15064986 96 17627549156439543579 15880784 105 16773504551493373696 16112460 7 17840316518796873328 16628084 112 17974563603193603437 17627616 140 17974002851736501899 19930381 70 17762339515048647195 20775438 99 16977821476193646591 221490 88 18265617769839706136 23466295 7 18189345717741140379 23559900 14 18268418199880055169 3383291 50 18411694409677254795 3729539 64 18262502703506598871 4280585 95 18336535063235539832 445580 102 18266466583967685382 46194498 28 17606956471655167405 463206 1 18410015424992755704 484985 159 18336554888778075003 5309563 4 17978232982617638611 57527585 103 18266203723885832599 58260988 521 18115325406044850321 6431902 208 18411984697863111290 9709674 26 18341618057971385598 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 552.51 11.98 4.67 1.31 14.61 0.63 0.09 -5.08 -3.05 -1.7 0.88 -2.26 -0.48 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1169.115 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 96 137 51 130 29 63 54 131 134 14 116 67 119 26 4 104 112 106 38 129 73 40 127 75 23 124 62 36 117 1 18 109 82 139 92 65 87 45 64 27 102 126 70 55 28 135 132 71 57 79 42 7 74 53 122 56 52 15 24 133 35 5 37 85 115 120 76 33 123 41 50 20 103 16 44 10 128 60 2 95 8 77 39 99 49 83 138 81 105 113 61 43 69 31 125 34 30 72 94 68 78 90 107 114 6 118 91 100 86 80 89 136 9 11 93 59 111 19 110 58 13 101 47 66 17 48 121 46 12 22 97 84 88 32 108 21 98 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.08 10 0.3 16 0.57 17 0.24 18 0.05 19 -0.11 2 -0.57 20 0.33 21 0.05 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.57 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 18 19 20 rings 5 5 7 8 9 10 rings 6 21 22 23 24 25 26 rings 6 7 8 11 12 13 14 rings 28 3 0 3 0 0 0 0 1 1