PC-Compounds ::= { { id { id cid 3758 }, 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 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16 }, aid2 { 11, 14, 7, 9, 11, 11, 14, 15, 10, 16, 26, 9, 16, 8, 17, 18, 12, 13, 19, 10, 14, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 7497, 10, -4 }, { -32753, 10, -4 }, { 6734, 10, -4 }, { -12702, 10, -4 }, { -18313, 10, -4 }, { 2973, 10, -4 }, { 20594, 10, -4 }, { 30302, 10, -4 }, { -1029, 10, -4 }, { -14077, 10, -4 }, { 1075, 10, -4 }, { 29514, 10, -4 }, { 27417, 10, -4 }, { -21034, 10, -4 }, { -18503, 10, -4 }, { -7696, 10, -4 }, { 21545, 10, -4 }, { 23227, 10, -4 }, { 40471, 10, -4 }, { 37389, 10, -4 }, { 31186, 10, -4 }, { 20021, 10, -4 }, { 17958, 10, -4 }, { 27438, 10, -4 }, { 35286, 10, -4 }, { -27519, 10, -4 }, { -28933, 10, -4 }, { -12625, 10, -4 }, { -17859, 10, -4 }, { -8411, 10, -4 } }, y { { -24962, 10, -4 }, { -4174, 10, -4 }, { -1704, 10, -4 }, { -14852, 10, -4 }, { 21553, 10, -4 }, { 22591, 10, -4 }, { -212, 10, -4 }, { 412, 10, -4 }, { 9558, 10, -4 }, { 8637, 10, -4 }, { -14581, 10, -4 }, { -12526, 10, -4 }, { 12421, 10, -4 }, { -3632, 10, -4 }, { -28115, 10, -4 }, { 29586, 10, -4 }, { 8751, 10, -4 }, { -8723, 10, -4 }, { 1423, 10, -4 }, { -1257, 10, -3 }, { -21302, 10, -4 }, { -1363, 10, -3 }, { 11482, 10, -4 }, { 21756, 10, -4 }, { 13301, 10, -4 }, { 24643, 10, -4 }, { -27697, 10, -4 }, { -33523, 10, -4 }, { -33564, 10, -4 }, { 40367, 10, -4 } }, z { { -6046, 10, -4 }, { 6303, 10, -4 }, { -5851, 10, -4 }, { 149, 10, -4 }, { 1809, 10, -4 }, { -4738, 10, -4 }, { -10112, 10, -4 }, { 1734, 10, -4 }, { -3489, 10, -4 }, { 523, 10, -4 }, { -4093, 10, -4 }, { 9845, 10, -4 }, { 10771, 10, -4 }, { 2688, 10, -4 }, { 197, 10, -3 }, { -1465, 10, -4 }, { -16361, 10, -4 }, { -16513, 10, -4 }, { -225, 10, -3 }, { 17474, 10, -4 }, { 3524, 10, -4 }, { 15169, 10, -4 }, { 16182, 10, -4 }, { 5062, 10, -4 }, { 18355, 10, -4 }, { 464, 10, -3 }, { 5189, 10, -4 }, { 9457, 10, -4 }, { -7502, 10, -4 }, { -1255, 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 "00000EAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 246505, 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 { 35635, 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 { "10967382 1 18338521961786352519", "12382932 28 18196649811901778408", "12423570 1 11092286107565218894", "13140716 1 18195255635632028443", "13172582 1 18339370767662319059", "13380535 76 17977656511790281533", "15076042 46 18335974264796521970", "15852999 172 17536856798419903549", "16945 1 18411144627491572055", "17804303 29 18267304231993364046", "193761 8 17761218717578328039", "20510252 161 18270684168938127344", "20559304 39 17689722277828336911", "20645477 70 17403743744941949095", "20871998 184 18410855421521117356", "21501502 16 18122626046154716886", "21650355 55 18264753515034486562", "22445834 79 18041551439273493522", "2334 1 17835249213386050975", "23388829 49 17407947147386105462", "23402539 116 18341598305427445015", "23419403 2 17470405949015703509", "23463225 33 18335423490700799338", "2748010 2 18196943385759163919", "2897 32 16680909475907239485", "5255222 1 17255132142438479109", "58807428 26 17976255742587451067", "7364860 26 17476649049042103053", "81228 2 18411145727119224705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29761, 10, -2 }, { 42, 10, -1 }, { 316, 10, -2 }, { 9, 10, -1 }, { 146, 10, -2 }, { 39, 10, -2 }, { 3, 10, -2 }, { -85, 10, -2 }, { 137, 10, -2 }, { -139, 10, -2 }, { -11, 10, -2 }, { 46, 10, -2 }, { -5, 10, -2 }, { 12, 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 { 631004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 167, 10, 0 } } } } }, 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 { "15", "1 -0.57", "10 -0.24", "11 0.69", "14 0.71", "15 0.3", "16 0.04", "2 -0.57", "26 0.27", "3 -0.42", "30 0.15", "4 -0.42", "5 0.03", "6 -0.57", "7 0.3", "9 0.29" } }, { 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 { 2, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "3 5 6 16 cation", "3 8 12 13 hydrophobe", "5 5 6 9 10 16 rings", "6 3 4 9 10 11 14 rings" } } }, count { heavy-atom 16, 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 3 } } }