PC-Compounds ::= { { id { id cid 152427 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12 }, aid2 { 11, 27, 13, 28, 5, 9, 10, 5, 6, 14, 15, 16, 17, 7, 8, 11, 18, 12, 19, 20, 21, 22, 23, 24, 25, 13, 13, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -30475, 10, -4 }, { -40983, 10, -4 }, { 36346, 10, -4 }, { 1346, 10, -3 }, { 22324, 10, -4 }, { -1021, 10, -4 }, { -9118, 10, -4 }, { -621, 10, -3 }, { 41245, 10, -4 }, { 44532, 10, -4 }, { -22578, 10, -4 }, { -1967, 10, -3 }, { -27854, 10, -4 }, { 16292, 10, -4 }, { 14657, 10, -4 }, { 21086, 10, -4 }, { 18925, 10, -4 }, { -4975, 10, -4 }, { 76, 10, -4 }, { 37021, 10, -4 }, { 39283, 10, -4 }, { 52083, 10, -4 }, { 54954, 10, -4 }, { 44313, 10, -4 }, { 41084, 10, -4 }, { -23717, 10, -4 }, { -2513, 10, -3 }, { -4513, 10, -3 } }, y { { 19386, 10, -4 }, { -5199, 10, -4 }, { 3621, 10, -4 }, { -839, 10, -4 }, { 2348, 10, -4 }, { -1964, 10, -4 }, { 9334, 10, -4 }, { -14294, 10, -4 }, { -8982, 10, -4 }, { 7689, 10, -4 }, { 8289, 10, -4 }, { -1534, 10, -3 }, { -4049, 10, -4 }, { -10282, 10, -4 }, { 6881, 10, -4 }, { -5335, 10, -4 }, { 11819, 10, -4 }, { 18941, 10, -4 }, { -23151, 10, -4 }, { -11001, 10, -4 }, { -17527, 10, -4 }, { -8469, 10, -4 }, { 9153, 10, -4 }, { 301, 10, -4 }, { 17291, 10, -4 }, { -24978, 10, -4 }, { 26991, 10, -4 }, { 3569, 10, -4 } }, z { { -1605, 10, -4 }, { 5999, 10, -4 }, { -85, 10, -4 }, { -8191, 10, -4 }, { 3874, 10, -4 }, { -4431, 10, -4 }, { -476, 10, -3 }, { -641, 10, -4 }, { -5658, 10, -4 }, { 11329, 10, -4 }, { -1255, 10, -4 }, { 2865, 10, -4 }, { 2557, 10, -4 }, { -12979, 10, -4 }, { -15911, 10, -4 }, { 11631, 10, -4 }, { 8274, 10, -4 }, { -7716, 10, -4 }, { -339, 10, -4 }, { -15544, 10, -4 }, { 922, 10, -4 }, { -7279, 10, -4 }, { 8277, 10, -4 }, { 19423, 10, -4 }, { 15326, 10, -4 }, { 5833, 10, -4 }, { -4467, 10, -4 }, { 5219, 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 "0002536B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 302567, 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 { 20301, 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 { "10608611 8 18343017783549956556", "11132069 177 18409447002939236782", "12119455 92 17489588939633712439", "12251169 10 18335419110108522556", "124424 183 18060416885515377412", "12507560 40 18342455937613893084", "12932764 1 17775001327940030454", "13024252 1 13190334665314453959", "13296909 8 18333729113492153325", "13581323 91 18261114092686152758", "14144814 61 18186798067594886570", "14325111 11 18410575059151744620", "15219456 202 18200879482788988822", "16945 1 18335435590204089959", "18186145 218 16845574227622309004", "190213 19 17749106699339589502", "19026448 4 18272370862982972446", "19422 9 17603588521636728610", "20279233 1 18201719565923824806", "20510252 161 18341897368137042209", "20528008 55 18342736338273929238", "20645464 45 18202007616126168119", "20645477 56 18343297098099991208", "20645477 70 13334724739939968808", "23402539 116 18411129269332255903", "23559900 14 18340208488823794006", "2748010 2 18118981191464109919", "42 15 18334860506751837954", "43471831 8 18040993999325646411", "449060 50 18272086145559414232", "69090 78 18131067155903898559", "77492 1 17167869681373092478", "90316 7 17676481709878287068" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 799, 10, -2 }, { 146, 10, -2 }, { 86, 10, -2 }, { 602, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { 79, 10, -2 }, { 178, 10, -2 }, { -95, 10, -2 }, { 0, 10, 0 }, { 48, 10, -2 }, { 3, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 509359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1482, 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 "2012.02.08" }, value ivec { 2, 3, 8, 6, 7, 5, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.53", "10 0.27", "11 0.08", "12 -0.15", "13 0.08", "18 0.15", "19 0.15", "2 -0.53", "26 0.15", "27 0.45", "28 0.45", "3 -0.81", "4 0.14", "5 0.27", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.27" } }, { 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 { 3, 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 1 donor", "1 2 donor", "1 3 cation", "6 6 7 8 11 12 13 rings" } } }, count { heavy-atom 13, 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 18 } } }