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-9.8168 -8.9788 -10.0616 6.1481 6.697 -1.684 3.1749 -2.4001 -1.3183 -0.1395 -1.8876 -1.0648 -0.9611 -1.287 0.0287 -0.2457 0.3279 1.2087 -1.3485 0.0811 1.414 -0.3497 0.8441 -0.8409 2.2562 1.8298 0.6361 1.7258 -0.5989 -1.3766 -2.2742 -0.0977 1.0546 0.798 -0.6335 2.1802 0.7413 -0.3709 1.0323 0.4433 1.9049 -2.8434 0.9266 -0.6804 1.7746 3.2463 2.3916 0.5697 2.4865 2.2856 -1.375 -0.38 1.0416 -1.1758 -0.7586 -1.0613 -0.2157 -0.5544 -1.1826 -0.0207 0.5122 0.0119 -0.8301 -0.563 1.0999 1.2524 -0.8333 -0.0912 0.5981 -0.3729 1.7128 0.9003 0.8138 -1.6415 -0.1729 -2.2118 -0.8822 1.3858 0.8537 -0.3092 -0.8655 -1.4474 -0.8693 1.4376 1.9691 -0.4848 -1.8269 -1.9997 -0.2506 0.28 1.3924 2.7023 1.2722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040C0F100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.7618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.152 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113060432975396733 10693767 8 10879725255809280188 11386260 185 14189573057356463976 11408170 132 12966856681075931899 125118 31 18342460314143753081 12596602 18 18187364376054790242 12661589 4 12252450109025069112 12778500 126 18410848855407548922 13533116 47 17385999534292483802 13673619 4 11169917191328760855 13685833 64 12612755713832914855 13782708 43 12035450554000761799 13862211 1 8358264739069617991 14026016 60 12391242552220149917 14251757 52 18413671305576438673 14251764 18 18407759257803426831 14347332 77 8934733188023468751 14347424 109 18113615655786845450 14528608 73 14405186187846246886 14565420 104 18335703802269699363 15238133 3 18199742704568554072 15348495 7 17458622362974046290 15475509 35 15936959740110399650 15840311 113 18410579457346085621 16994733 274 18059856109506537593 1754908 1 17313115142450559569 20028762 73 11963386340885987728 2026 5 8141818178798953681 20281389 69 18334575707749904789 20526848 3 18201722847363156941 21130935 74 18040437689982651635 21150785 3 10519981591193629106 21344244 181 8430306948883663301 21521239 73 11240000053027858429 21637258 2 11963392964310776039 221357 26 13542467570419421778 23559900 14 11815616450160122950 2748736 6 18273209773275531113 312425 54 17240485831729163755 33532 11 11025808604701911345 3663271 9 18040715909041277019 3918712 181 17917704708394431033 406291 66 8070034350255277617 4340502 62 17095519608815966858 465052 167 12396292652270629290 5104073 3 17459456784661660204 5470011 282 12175611894073877425 5718773 13 8502376611842431149 6438161 24 9007056833973850493 6712543 237 16732991916735361131 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 460.11 24.46 2.72 1.58 53.05 1.11 -0.61 22.39 -9.7 -2.08 0.38 -1.97 -0.13 -2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 909.137 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 276.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 163 138 155 39 112 14 169 172 67 178 171 52 84 104 28 139 170 42 120 27 159 64 98 147 129 65 79 179 92 125 183 115 116 130 180 156 70 106 51 113 175 41 75 97 181 36 73 114 185 53 16 38 148 37 121 135 142 61 140 167 109 101 111 59 153 164 117 68 136 160 69 158 86 66 40 162 26 99 11 32 182 123 80 77 76 154 96 30 83 81 35 176 118 105 168 62 144 95 44 13 166 161 15 141 33 108 184 72 60 146 131 12 128 165 124 85 103 110 157 63 152 88 19 29 50 127 58 56 74 7 22 55 8 5 137 6 149 102 87 47 71 173 24 107 57 89 94 100 134 174 2 23 151 10 90 25 122 34 150 43 132 82 78 93 21 54 3 133 91 20 126 18 46 45 49 143 177 48 9 119 145 4 17 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.18 10 0.25 11 -0.14 14 0.64 15 0.06 17 0.18 18 -0.15 19 0.57 2 -0.18 21 0.18 22 -0.15 23 -0.15 3 -0.37 37 0.4 38 0.15 39 0.37 4 -0.57 43 0.15 44 0.15 5 -0.7 6 -0.47 7 -0.41 8 0.23 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 20 hydrophobe 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 14 cation 4 12 13 15 16 hydrophobe 5 3 5 8 10 14 rings 6 11 17 18 21 22 23 rings 23 1 0 1 0 0 0 0 1 4