PC-Compounds ::= { { id { id cid 6857457 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18 }, aid2 { 2, 3, 9, 19, 4, 10, 20, 5, 6, 21, 8, 11, 15, 7, 14, 22, 8, 23, 24, 12, 16, 25, 26, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 36, 37, 17, 38, 39, 40, 41, 42, 18, 43, 44, 18, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 9, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 10, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 5, bottom 6, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 11, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 14, bottom 7, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 16, bottom 12, below 25, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -4492, 10, -4 }, { -17602, 10, -4 }, { 4902, 10, -4 }, { -24929, 10, -4 }, { 18201, 10, -4 }, { -2115, 10, -4 }, { 25116, 10, -4 }, { -15991, 10, -4 }, { 2329, 10, -4 }, { -28415, 10, -4 }, { -37693, 10, -4 }, { 15555, 10, -4 }, { -41174, 10, -4 }, { 28275, 10, -4 }, { -28907, 10, -4 }, { 31463, 10, -4 }, { 34434, 10, -4 }, { 41045, 10, -4 }, { -6561, 10, -4 }, { -14982, 10, -4 }, { 7192, 10, -4 }, { 15601, 10, -4 }, { -2965, 10, -4 }, { 4028, 10, -4 }, { 33314, 10, -4 }, { -14637, 10, -4 }, { -20731, 10, -4 }, { -4179, 10, -4 }, { 3998, 10, -4 }, { -26247, 10, -4 }, { -29556, 10, -4 }, { -45938, 10, -4 }, { -35781, 10, -4 }, { 20392, 10, -4 }, { 13432, 10, -4 }, { -49309, 10, -4 }, { -44507, 10, -4 }, { 23733, 10, -4 }, { 36359, 10, -4 }, { -20269, 10, -4 }, { -35387, 10, -4 }, { -34431, 10, -4 }, { 36952, 10, -4 }, { 23763, 10, -4 }, { 26759, 10, -4 }, { 419, 10, -2 }, { 4979, 10, -3 }, { 44733, 10, -4 } }, y { { -7064, 10, -4 }, { -5284, 10, -4 }, { 4925, 10, -4 }, { 7694, 10, -4 }, { 3567, 10, -4 }, { 18551, 10, -4 }, { -10026, 10, -4 }, { 19535, 10, -4 }, { -20389, 10, -4 }, { -15966, 10, -4 }, { 6197, 10, -4 }, { -21805, 10, -4 }, { -8777, 10, -4 }, { 14963, 10, -4 }, { 8732, 10, -4 }, { -10538, 10, -4 }, { 14573, 10, -4 }, { 1112, 10, -4 }, { -7076, 10, -4 }, { -4739, 10, -4 }, { 4438, 10, -4 }, { 3861, 10, -4 }, { 20512, 10, -4 }, { 26631, 10, -4 }, { -11128, 10, -4 }, { 1984, 10, -3 }, { 29025, 10, -4 }, { -28747, 10, -4 }, { -21238, 10, -4 }, { -24695, 10, -4 }, { -19477, 10, -4 }, { 1251, 10, -3 }, { 8793, 10, -4 }, { -31222, 10, -4 }, { -22563, 10, -4 }, { -10476, 10, -4 }, { -12546, 10, -4 }, { 24753, 10, -4 }, { 14079, 10, -4 }, { 878, 10, -3 }, { 514, 10, -4 }, { 18031, 10, -4 }, { -19955, 10, -4 }, { -10417, 10, -4 }, { 1656, 10, -3 }, { 22544, 10, -4 }, { -35, 10, -4 }, { 845, 10, -4 } }, z { { -3942, 10, -4 }, { 3738, 10, -4 }, { -636, 10, -4 }, { -147, 10, -4 }, { -8604, 10, -4 }, { -2912, 10, -4 }, { -584, 10, -3 }, { 3685, 10, -4 }, { -645, 10, -4 }, { 2608, 10, -4 }, { 8261, 10, -4 }, { -8119, 10, -4 }, { 7311, 10, -4 }, { -6177, 10, -4 }, { -15065, 10, -4 }, { 8185, 10, -4 }, { 7775, 10, -4 }, { 10522, 10, -4 }, { -14719, 10, -4 }, { 14439, 10, -4 }, { 10097, 10, -4 }, { -19285, 10, -4 }, { -13663, 10, -4 }, { 122, 10, -3 }, { -13085, 10, -4 }, { 14576, 10, -4 }, { 905, 10, -4 }, { -3468, 10, -4 }, { 10158, 10, -4 }, { 8851, 10, -4 }, { -7707, 10, -4 }, { 4791, 10, -4 }, { 1875, 10, -3 }, { -5265, 10, -4 }, { -18864, 10, -4 }, { 173, 10, -4 }, { 1704, 10, -3 }, { -7985, 10, -4 }, { -13564, 10, -4 }, { -21764, 10, -4 }, { -1827, 10, -3 }, { -16868, 10, -4 }, { 9404, 10, -4 }, { 15979, 10, -4 }, { 15343, 10, -4 }, { 8698, 10, -4 }, { 3997, 10, -4 }, { 20837, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0068A2F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 494449, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20427, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18408881871585703155", "10608611 8 18339362950816676037", "10759866 29 17968384562673027628", "10967382 1 18339369663855672079", "10980938 120 18411990181950746934", "1100329 8 14447408963139409746", "11132069 177 18409732867662713251", "11680986 33 18195525879068955718", "12077114 3 17895461532197480661", "12251169 10 18335134306748389914", "12382932 28 18411983559068861579", "12403814 3 17967814972768692941", "12553582 1 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10, -2 }, { 34, 10, -2 }, { 25, 10, -2 }, { -1, 10, -1 }, { -37, 10, -2 }, { 206, 10, -2 }, { -3, 10, -1 }, { -16, 10, -2 }, { -5, 10, -2 }, { -8, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 782714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "5 2 4 10 11 13 rings", "6 1 2 3 4 6 8 rings", "6 1 3 5 7 9 12 rings", "6 5 7 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }