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-4.3811 -2.4539 -4.4725 -3.1045 -3.0991 -1.7273 -3.8188 -1.0753 -3.1666 -1.7951 2.6099 1.183 3.8444 4.744 2.861 5.0436 3.2447 5.3886 4.4438 3.5444 6.0031 -1.9723 -1.7282 -3.7793 -5.3909 -1.4444 -3.0312 -5.1567 -4.8921 -2.4579 -3.2091 -1.2173 -4.8873 -3.7269 -1.3 2.7766 0.6927 3.8905 2.7004 3.8901 2.1825 2.5338 4.6322 5.8841 6.1591 4.6656 3.0765 5.6641 7.0059 6.091 0.1556 0.5298 0.2395 1.2227 -1.4189 2.3053 1.3735 -2.0026 -1.6152 -3.499 -3.1059 -3.7766 1.0952 1.329 1.604 2.0715 2.3464 2.5802 2.3493 1.8814 0.1832 -0.7175 3.7049 -1.9124 -0.1109 -0.4061 -2.2066 -1.3059 -2.8943 -1.8632 -1.5181 -1.1307 -1.193 -3.9244 -3.9993 -3.5858 -3.253 -3.4018 -4.8571 0.9081 1.4341 2.742 3.1603 2.4941 2.8569 1.5334 3.6662 4.0377 4.4634 0.5437 -0.3892 0.5707 -1.1141 -3.1328 -1.5363 -3.2291 -2.461 -3.7919 -1.3577 -1.3423 -2.5717 -1.3205 -0.7002 0.6791 -0.5932 -0.7773 0.6439 -0.4894 0.9527 0.863 -0.1125 -0.2092 0.9687 0.7753 1.9532 1.8566 -0.0567 -0.325 0.041 -0.5292 -0.7022 0.1252 1.2657 -1.8434 1.3496 1.9198 -0.4633 -1.7792 -0.0519 1.4194 0.6613 -0.5089 -1.277 0.2417 1.9541 1.6658 1.0111 -1.0625 1.066 2.7953 2.6313 1.0171 1.4372 -1.5276 -1.7859 -0.5292 -0.2972 1.7574 -2.6359 -1.8007 -2.1552 1.8731 2.8726 -1.4492 -0.5379 0.1596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A9DBC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.8666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18115308856834128306 11211813 140 17972016064796427466 11315621 136 18262804089793282092 11443803 9 16987437504980871217 117089 54 18199201598455921126 12553582 1 18188490143308243824 12788726 201 17918000503319503273 13383661 66 17324107191187948234 13631057 29 18051696843168382612 14480069 147 18114755926712484515 14840074 17 18042133059064433461 14844126 61 17417800700422893893 15001296 14 18189615119322481235 15537594 2 18115039510802713824 17349148 13 18201433653665882788 17492 89 18338519749936535602 17627616 140 17830451683098165691 17909252 39 18196095666821309530 19319366 153 17548134892934215388 20764821 26 18122922931865255170 20775530 9 18190739924097019951 21315759 227 18118952822651186170 23559900 14 18340479049713943096 25222932 49 17623856025181860391 3383291 50 18272923930607828511 3737641 26 17975985576486659267 44062 13 18259977176478437311 463206 1 18262239915637005682 484985 159 18411990161235780291 508706 21 18130236938730921582 5104073 3 17988931067320289064 5912855 24 18196671789471491721 7970288 3 18265054631234693346 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 568.1 13.48 4.77 1.82 9.38 1.59 0.07 9.04 1.67 -1.49 -1.1 -0.55 -0.26 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1183.293 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 113 17 114 34 111 147 112 18 76 10 139 99 101 67 90 161 69 110 7 104 71 175 164 43 85 162 20 109 13 14 105 65 55 88 38 125 166 107 47 134 66 131 80 73 12 40 148 72 31 119 39 41 60 137 82 108 170 45 57 78 37 165 118 133 151 25 54 89 116 167 135 30 52 15 62 92 156 28 171 77 8 98 145 140 68 86 58 100 63 95 96 29 174 22 61 173 154 51 122 146 130 53 50 44 19 168 160 32 48 16 158 163 9 150 123 6 152 128 153 124 132 106 94 74 36 157 155 136 56 23 59 129 75 117 33 81 84 103 83 4 169 159 91 97 5 24 3 46 11 149 64 127 138 87 2 27 142 121 126 141 102 120 143 115 42 144 93 26 35 70 79 21 49 172 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 1.45 13 -0.01 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.43 2 -0.65 20 0.57 21 0.1 22 -0.14 24 -0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.14 3 -0.65 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 45 0.37 46 0.4 5 -0.85 50 0.15 54 0.15 55 0.15 6 -0.55 7 -0.87 8 0.36 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 6 13 14 15 16 17 18 rings 6 21 22 24 25 27 28 rings 6 5 8 9 10 11 12 rings 29 1 0 1 0 0 0 0 1 5