PC-Compound ::= { id { id cid 2682 }, 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, 49, 50, 51 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17 }, aid2 { 16, 51, 3, 4, 18, 19, 5, 20, 21, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 49, 50 }, 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 } }, 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, 49, 50, 51 }, conformers { { x { { 100552, 10, -4 }, { 337, 10, -4 }, { -12301, 10, -4 }, { 13286, 10, -4 }, { -25251, 10, -4 }, { 25933, 10, -4 }, { -38256, 10, -4 }, { 38517, 10, -4 }, { -5114, 10, -3 }, { 51188, 10, -4 }, { -64176, 10, -4 }, { 63759, 10, -4 }, { -76724, 10, -4 }, { 76443, 10, -4 }, { -89397, 10, -4 }, { 89118, 10, -4 }, { -101889, 10, -4 }, { 279, 10, -4 }, { 178, 10, -4 }, { -12407, 10, -4 }, { -12022, 10, -4 }, { 13666, 10, -4 }, { 13073, 10, -4 }, { -2554, 10, -3 }, { -24949, 10, -4 }, { 26312, 10, -4 }, { 25554, 10, -4 }, { -38795, 10, -4 }, { -37808, 10, -4 }, { 38189, 10, -4 }, { 38776, 10, -4 }, { -50754, 10, -4 }, { -51364, 10, -4 }, { 51604, 10, -4 }, { 50849, 10, -4 }, { -64224, 10, -4 }, { -64398, 10, -4 }, { 64026, 10, -4 }, { 6345, 10, -3 }, { -77014, 10, -4 }, { -76291, 10, -4 }, { 76709, 10, -4 }, { 76341, 10, -4 }, { -90004, 10, -4 }, { -8903, 10, -3 }, { 89295, 10, -4 }, { 89724, 10, -4 }, { -101741, 10, -4 }, { -102733, 10, -4 }, { -110828, 10, -4 }, { 108359, 10, -4 } }, y { { -4067, 10, -4 }, { -38, 10, -2 }, { 4825, 10, -4 }, { 4372, 10, -4 }, { -3373, 10, -4 }, { -4239, 10, -4 }, { 4694, 10, -4 }, { 4435, 10, -4 }, { -355, 10, -3 }, { -4135, 10, -4 }, { 4492, 10, -4 }, { 451, 10, -3 }, { -4264, 10, -4 }, { -4067, 10, -4 }, { 4235, 10, -4 }, { 4353, 10, -4 }, { -442, 10, -3 }, { -9852, 10, -4 }, { -10812, 10, -4 }, { 11557, 10, -4 }, { 1117, 10, -3 }, { 11075, 10, -4 }, { 10757, 10, -4 }, { -9694, 10, -4 }, { -10208, 10, -4 }, { -10498, 10, -4 }, { -10992, 10, -4 }, { 11202, 10, -4 }, { 11341, 10, -4 }, { 10527, 10, -4 }, { 11352, 10, -4 }, { -9775, 10, -4 }, { -10471, 10, -4 }, { -10053, 10, -4 }, { -11215, 10, -4 }, { 11009, 10, -4 }, { 11061, 10, -4 }, { 1171, 10, -3 }, { 10283, 10, -4 }, { -10316, 10, -4 }, { -11216, 10, -4 }, { -10105, 10, -4 }, { -1124, 10, -3 }, { 11041, 10, -4 }, { 10425, 10, -4 }, { 10195, 10, -4 }, { 11218, 10, -4 }, { -11104, 10, -4 }, { -10531, 10, -4 }, { 1857, 10, -4 }, { 1705, 10, -4 } }, z { { -1201, 10, -4 }, { 1929, 10, -4 }, { 1477, 10, -4 }, { 1355, 10, -4 }, { 132, 10, -3 }, { 1026, 10, -4 }, { 61, 10, -3 }, { 222, 10, -4 }, { -228, 10, -4 }, { 221, 10, -4 }, { -314, 10, -4 }, { -915, 10, -4 }, { -347, 10, -4 }, { -616, 10, -4 }, { -1357, 10, -4 }, { -1404, 10, -4 }, { -1779, 10, -4 }, { 11077, 10, -4 }, { -6507, 10, -4 }, { 10134, 10, -4 }, { -7466, 10, -4 }, { 10031, 10, -4 }, { -7566, 10, -4 }, { 10285, 10, -4 }, { -7262, 10, -4 }, { 10023, 10, -4 }, { -7607, 10, -4 }, { 9428, 10, -4 }, { -8108, 10, -4 }, { -8893, 10, -4 }, { 873, 10, -3 }, { -9255, 10, -4 }, { 8285, 10, -4 }, { 9447, 10, -4 }, { -815, 10, -3 }, { -9138, 10, -4 }, { 8469, 10, -4 }, { 7354, 10, -4 }, { -10234, 10, -4 }, { 8793, 10, -4 }, { -8818, 10, -4 }, { 8542, 10, -4 }, { -8918, 10, -4 }, { 7216, 10, -4 }, { -10397, 10, -4 }, { -10661, 10, -4 }, { 7103, 10, -4 }, { -10446, 10, -4 }, { 7263, 10, -4 }, { -2484, 10, -4 }, { -1721, 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 "00000A7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -23052, 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 { 15223, 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 { "14123256 10 18410855455843757021", "14251764 46 18410573985151464135", "14251920 1 18411138030326840179", "15510794 2 18409735057848744443", "232437 2 18343864424846737159", "23521765 1 18341895190345685353", "23581129 1 18409448089539575815", "246663 6 16415481557844792833", "33684 2 18410855460128161795", "4325135 7 18410856559645084068", "67123 10 18410573993741385733", "8209 1 18410575088958052712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34398, 10, -2 }, { 3844, 10, -2 }, { 79, 10, -2 }, { 62, 10, -2 }, { 131, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -195, 10, -2 }, { 347, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { -4, 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 { 612481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 48, 30, 20, 17, 19, 14, 6, 40, 49, 13, 41, 37, 28, 23, 32, 31, 45, 10, 33, 8, 7, 50, 5, 38, 12, 35, 47, 15, 11, 3, 22, 36, 34, 18, 43, 2, 52, 46, 29, 24, 21, 25, 51, 39, 26, 44, 9, 16, 27, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 -0.68", "16 0.28", "51 0.4" } }, { 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 { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 1 acceptor", "1 1 donor", "1 17 hydrophobe" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }