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-1.6839 -1.4939 -1.0258 0.2737 2.0839 -1.6642 -1.8754 0.0222 -0.4918 1.3396 0.8273 1.7457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042656BA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.8437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18050855421052990711 10838868 160 18340765945535948069 11411753 3 18199487587411215214 11443803 9 18186235139791619739 11693224 71 18342453708331084077 12522641 68 18131631184369001983 13008946 119 18341334418869053155 13008946 335 18334016051804524899 13540713 4 18269292260390771126 13947947 74 18059860532769873657 15439362 3 18339361851389840951 16664035 1 17905048045311162198 19302320 297 18187088364614980340 19304671 126 17916596310937924109 21033648 29 18334021566784898813 21585481 151 11241975858929599933 21867126 195 8286190644010861057 23522609 53 17460049576849870884 23576562 1 11023836097921785290 24771293 8 18411132520522863677 4756326 101 17274526699320605216 6201320 215 18337388361768857627 6691757 9 18114448029307562823 6698420 124 18338241462236749047 9896288 288 18189616218634298482 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 785.65 33.82 8.34 1.67 21.18 9.19 -0.22 -61.18 -15.54 -23.92 -2.41 2.13 0.18 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1689.58 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 430.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 105 121 73 23 16 79 66 46 122 42 65 124 119 125 41 113 36 78 135 85 134 126 69 40 111 28 6 27 120 87 56 91 103 99 107 63 38 67 88 47 127 53 90 108 84 129 82 37 7 93 96 32 100 22 39 3 54 104 15 81 48 132 59 29 75 55 43 30 115 128 58 60 61 133 83 11 131 9 102 45 12 106 80 70 51 31 123 71 94 68 114 97 24 26 50 20 95 52 57 10 72 118 62 4 14 116 21 92 110 2 74 34 101 117 25 109 5 64 130 33 98 17 19 13 112 76 35 49 8 89 77 44 18 86 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.36 13 0.27 14 0.27 17 0.28 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.67 22 0.12 24 -0.15 25 -0.15 27 0.54 28 0.09 29 0.41 3 -0.56 30 0.28 31 -0.15 32 -0.15 33 0.16 34 0.42 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 5 -0.48 6 -0.87 60 0.15 61 0.15 64 0.15 65 0.15 66 0.4 7 -0.62 71 0.15 72 0.15 73 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.27 80 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 acceptor 5 8 9 10 11 12 rings 6 18 19 20 22 24 25 rings 6 35 36 37 38 39 40 rings 6 4 13 14 15 16 17 rings 6 5 6 21 27 28 29 rings 6 7 28 29 31 32 33 rings 40 1 0 1 0 0 0 0 1 4