PC-Compounds ::= { { id { id cid 70499085 }, 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, 52 }, element { n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 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, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 14, 16, 18, 14, 19, 21, 5, 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, 17, 42, 43, 20, 44, 45, 46, 47, 48, 19, 49, 50, 21, 51, 52 }, order { single, single, single, double, single, triple, 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, double, 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, 52 }, conformers { { x { { 21871, 10, -4 }, { 34005, 10, -4 }, { -5208, 10, -4 }, { 5575, 10, -4 }, { -3691, 10, -4 }, { 19569, 10, -4 }, { -17154, 10, -4 }, { 27842, 10, -4 }, { -26022, 10, -4 }, { 30971, 10, -4 }, { -39573, 10, -4 }, { 39138, 10, -4 }, { -48273, 10, -4 }, { 31832, 10, -4 }, { -61898, 10, -4 }, { 16859, 10, -4 }, { -70213, 10, -4 }, { 17408, 10, -4 }, { 25046, 10, -4 }, { 3348, 10, -4 }, { -1431, 10, -4 }, { 745, 10, -4 }, { 6536, 10, -4 }, { -5399, 10, -4 }, { 1195, 10, -4 }, { 25144, 10, -4 }, { 18522, 10, -4 }, { -22458, 10, -4 }, { -15452, 10, -4 }, { 37301, 10, -4 }, { 22682, 10, -4 }, { -2766, 10, -3 }, { -20751, 10, -4 }, { 36804, 10, -4 }, { 21821, 10, -4 }, { -37922, 10, -4 }, { -44982, 10, -4 }, { 4231, 10, -3 }, { 48401, 10, -4 }, { -42911, 10, -4 }, { -49752, 10, -4 }, { -60526, 10, -4 }, { -67343, 10, -4 }, { 15945, 10, -4 }, { 24293, 10, -4 }, { -72023, 10, -4 }, { -65165, 10, -4 }, { -79912, 10, -4 }, { 9484, 10, -4 }, { 24548, 10, -4 }, { -4104, 10, -4 }, { 393, 10, -3 } }, y { { -17309, 10, -4 }, { -9321, 10, -4 }, { -16303, 10, -4 }, { 30938, 10, -4 }, { 23074, 10, -4 }, { 33976, 10, -4 }, { 19509, 10, -4 }, { 21803, 10, -4 }, { 10975, 10, -4 }, { 12196, 10, -4 }, { 7592, 10, -4 }, { 2, 10, -3 }, { -1446, 10, -4 }, { -8769, 10, -4 }, { -4573, 10, -4 }, { -19322, 10, -4 }, { -1347, 10, -3 }, { -23712, 10, -4 }, { -18617, 10, -4 }, { -12574, 10, -4 }, { -14667, 10, -4 }, { 4048, 10, -3 }, { 25549, 10, -4 }, { 28929, 10, -4 }, { 13784, 10, -4 }, { 39641, 10, -4 }, { 40606, 10, -4 }, { 28757, 10, -4 }, { 14119, 10, -4 }, { 25413, 10, -4 }, { 16583, 10, -4 }, { 16283, 10, -4 }, { 1669, 10, -4 }, { 17606, 10, -4 }, { 8999, 10, -4 }, { 2658, 10, -4 }, { 16905, 10, -4 }, { -583, 10, -3 }, { 3503, 10, -4 }, { -10825, 10, -4 }, { 3391, 10, -4 }, { -956, 10, -3 }, { 4749, 10, -4 }, { -30173, 10, -4 }, { -15975, 10, -4 }, { -8614, 10, -4 }, { -23007, 10, -4 }, { -15595, 10, -4 }, { -31062, 10, -4 }, { -21169, 10, -4 }, { -16552, 10, -4 }, { -187, 10, -3 } }, z { { -3056, 10, -4 }, { -19852, 10, -4 }, { 37449, 10, -4 }, { 5702, 10, -4 }, { -3632, 10, -4 }, { 208, 10, -4 }, { 2716, 10, -4 }, { -4045, 10, -4 }, { -6429, 10, -4 }, { 7474, 10, -4 }, { -131, 10, -4 }, { 2958, 10, -4 }, { -8913, 10, -4 }, { -6899, 10, -4 }, { -2723, 10, -4 }, { 10336, 10, -4 }, { -11835, 10, -4 }, { -14272, 10, -4 }, { -24507, 10, -4 }, { 12852, 10, -4 }, { 26601, 10, -4 }, { 8167, 10, -4 }, { 15202, 10, -4 }, { -12748, 10, -4 }, { -6751, 10, -4 }, { 7769, 10, -4 }, { -8471, 10, -4 }, { 5299, 10, -4 }, { 12112, 10, -4 }, { -8281, 10, -4 }, { -12167, 10, -4 }, { -15886, 10, -4 }, { -8869, 10, -4 }, { 15032, 10, -4 }, { 12439, 10, -4 }, { 9528, 10, -4 }, { 1952, 10, -4 }, { 11659, 10, -4 }, { -1793, 10, -4 }, { -10821, 10, -4 }, { -1865, 10, -3 }, { 694, 10, -3 }, { -827, 10, -4 }, { 1175, 10, -3 }, { 17623, 10, -4 }, { -21478, 10, -4 }, { -13679, 10, -4 }, { -723, 10, -3 }, { -14035, 10, -4 }, { -34992, 10, -4 }, { 5851, 10, -4 }, { 10833, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433BB0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40191, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 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 { "108634 29 18260276256367773898", "12596599 1 17913213065823798897", "13533116 47 18131070493837272805", "14251740 57 17846786195665000957", "14251757 17 18335143111463002043", "15003188 105 18334287639439433263", "15635459 17 18411983537720645237", "15721738 202 17989212564351694891", "20645477 70 18411412951695738549", "20691752 17 17895768287315226648", "21197605 99 18051410974703787807", "21452121 99 17313968427106542320", "238 59 18341905142165049616", "239999 70 18409441514335256741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41723, 10, -2 }, { 1087, 10, -2 }, { 369, 10, -2 }, { 238, 10, -2 }, { 2646, 10, -2 }, { 241, 10, -2 }, { -207, 10, -2 }, { -366, 10, -2 }, { 552, 10, -2 }, { -284, 10, -2 }, { 21, 10, -2 }, { -86, 10, -2 }, { -251, 10, -2 }, { 71, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 799631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 22, 43, 6, 26, 9, 19, 28, 16, 10, 15, 34, 37, 3, 47, 2, 51, 49, 46, 4, 30, 7, 50, 53, 54, 38, 20, 44, 56, 24, 52, 41, 12, 32, 18, 31, 33, 48, 29, 57, 17, 14, 55, 13, 11, 42, 21, 8, 39, 45, 5, 35, 40, 23, 25, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 0.05", "12 0.18", "14 0.01", "16 0.26", "18 -0.3", "19 0.08", "2 -0.57", "20 0.2", "21 0.36", "3 -0.56", "49 0.15", "50 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 13, 10, 0 } }, { 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", "1 17 hydrophobe", "1 3 acceptor", "3 1 2 14 cation", "5 1 2 14 18 19 rings" } } }, count { heavy-atom 21, 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 2 } } }