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0.037 -0.9389 -0.438 1.9419 2.9507 2.9163 1.0251 1.3078 2.4997 -0.6683 2.5665 0.6285 1.5949 -0.395 -2.4575 -0.2146 -0.1295 -1.2014 -1.6392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616E400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.3549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.142 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18122058968632586912 11720765 8 18271241600175019298 11966995 178 18262230012271141893 12166972 35 17989206997868363727 12633257 1 16806713174164781861 12788726 201 17904504917354115170 13402501 40 18187079563862057708 13533116 47 18343304773470605253 13726171 33 16227204506893889045 14068700 675 17773878584269823491 14347329 18 16878235160163822495 15210252 30 17241061924160996774 16988056 13 18411983546622102060 17093844 170 18260264170393482904 20587220 17 18200014232138036549 20715895 44 18262505000992446609 20775438 99 18268693061071503343 21304303 282 16982065595524049062 21860390 5 18410015442056353382 21968339 14 18059849601850589552 21987440 362 17753624730158199140 23559900 14 18342177760840185323 238918 7 18263910193980014912 3388396 114 17846508070447121256 34797466 226 18342450457621070051 354706 35 17610902674975096669 376196 1 18122053471364176344 4066623 53 18117275853134745438 4366758 6 17773581914484888200 437815 12 18199475359258962958 4403749 210 17693646431108792728 44317340 157 18341898507020702883 5081480 168 18195838243339682803 508180 173 18190749622159334097 508706 21 17821730585089931627 513532 50 18408316683600957746 53794403 172 17823147885579804469 550186 83 16443059499924413757 6004065 56 18343018883241159898 77296 10 18343018939318211599 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 628.66 12.55 5.26 2.08 24.31 1.42 0.2 1.83 4.97 -7.92 0.26 -1.4 -0.16 3.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1399.343 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 331.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 45 134 80 91 69 108 39 61 43 34 117 81 109 145 135 131 19 59 113 168 116 139 141 70 179 146 51 88 65 82 104 142 46 87 78 54 44 92 171 137 136 169 42 66 29 48 107 123 153 83 71 94 110 10 127 63 74 100 160 129 18 140 40 62 68 151 93 103 35 115 147 55 77 67 49 60 24 14 166 163 72 52 9 148 126 96 150 178 130 31 174 124 11 56 76 143 149 58 27 170 84 99 30 22 155 162 73 79 156 125 119 47 95 161 173 132 17 181 118 105 172 120 98 37 53 64 85 128 138 26 97 2 180 167 157 133 176 41 177 114 50 20 112 3 28 57 5 158 75 102 144 36 33 8 165 7 101 16 13 90 6 32 175 111 23 152 38 106 122 4 159 121 164 89 154 86 12 25 15 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.87 10 0.62 13 -0.15 14 0.41 15 -0.15 16 -0.15 17 0.51 18 0.48 19 -0.14 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.04 29 -0.15 3 -0.57 30 0.16 31 -0.15 32 0.16 4 0.03 40 0.15 41 0.15 44 0.4 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.14 8 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 donor 1 4 donor 1 6 acceptor 3 1 2 14 cation 3 2 3 10 cation 3 4 5 27 cation 3 7 11 12 hydrophobe 5 4 5 15 18 27 rings 6 19 22 23 24 25 26 rings 6 2 3 10 14 15 18 rings 6 6 28 29 30 31 32 rings 6 8 9 13 16 20 21 rings 32 0 0 0 0 0 0 0 1 8