PC-Compound ::= { id { id cid 5479847 }, 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 { f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 14, 14, 14, 15, 28, 17, 8, 15, 24, 19, 10, 11, 12, 13, 14, 12, 20, 13, 21, 22, 23, 16, 17, 19, 18, 25, 26, 27 }, order { single, single, single, single, single, double, single, single, single, triple, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 4, lbottom 6, right 16, rtop 17, rbottom 19, parity same, type planar } }, 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 { { -53339, 10, -4 }, { -50968, 10, -4 }, { -49851, 10, -4 }, { 17683, 10, -4 }, { 42178, 10, -4 }, { 10168, 10, -4 }, { 4092, 10, -3 }, { -3762, 10, -4 }, { -31325, 10, -4 }, { -12464, 10, -4 }, { -8846, 10, -4 }, { -26243, 10, -4 }, { -22626, 10, -4 }, { -46057, 10, -4 }, { 20685, 10, -4 }, { 33733, 10, -4 }, { 44407, 10, -4 }, { 58022, 10, -4 }, { 37684, 10, -4 }, { -8629, 10, -4 }, { -2569, 10, -4 }, { -32858, 10, -4 }, { -26505, 10, -4 }, { 12818, 10, -4 }, { 57091, 10, -4 }, { 63359, 10, -4 }, { 63739, 10, -4 }, { 1017, 10, -3 } }, y { { -8858, 10, -4 }, { 4984, 10, -4 }, { 12242, 10, -4 }, { 15337, 10, -4 }, { 21091, 10, -4 }, { -6877, 10, -4 }, { -2568, 10, -3 }, { -4695, 10, -4 }, { -382, 10, -4 }, { -14848, 10, -4 }, { 7614, 10, -4 }, { -1269, 10, -3 }, { 977, 10, -3 }, { 1927, 10, -4 }, { 2107, 10, -4 }, { -1143, 10, -4 }, { 9434, 10, -4 }, { 5356, 10, -4 }, { -14688, 10, -4 }, { -24481, 10, -4 }, { 15618, 10, -4 }, { -20717, 10, -4 }, { 19346, 10, -4 }, { -16678, 10, -4 }, { -1509, 10, -4 }, { 14237, 10, -4 }, { 712, 10, -4 }, { 15085, 10, -4 } }, z { { -3926, 10, -4 }, { 12603, 10, -4 }, { -7865, 10, -4 }, { -4174, 10, -4 }, { 3024, 10, -4 }, { -456, 10, -4 }, { 4565, 10, -4 }, { -285, 10, -4 }, { 57, 10, -4 }, { -4266, 10, -4 }, { 3867, 10, -4 }, { -4095, 10, -4 }, { 4038, 10, -4 }, { 229, 10, -4 }, { -995, 10, -4 }, { 448, 10, -4 }, { -211, 10, -4 }, { -5285, 10, -4 }, { 2726, 10, -4 }, { -7531, 10, -4 }, { 7635, 10, -4 }, { -7236, 10, -4 }, { 7413, 10, -4 }, { -372, 10, -4 }, { -13745, 10, -4 }, { -8805, 10, -4 }, { 2788, 10, -4 }, { -10334, 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 "00539DA700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 492791, 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 { 30482, 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 { "10912923 1 18060138734732753219", "11089746 13 17846211194292017000", "12107183 9 17764311639434123546", "12236239 1 18272653450224363406", "12788726 201 17632304432080016616", "13167823 11 18412823573078532702", "13533116 47 18409165476681894842", "13675066 3 17967817149858117495", "13760787 19 18342737451092724998", "13760787 5 18341608196752828255", "15196674 1 18410854343726808727", "15242433 33 18411138043586489886", "15442244 35 18267867190567965856", "17834072 33 18412823607617417830", "17844677 252 18334861576082643669", "200 152 18272930522928141461", "20645477 56 18113896082722788677", "20645477 70 18410855417769871846", "21267235 1 18411990126606951278", "220451 1 18412270536178409039", "23402539 116 17847059986950740005", "23402655 69 18341894112778379612", "23559900 14 17989207075277839248", "300161 21 18341324557086181118", "3004659 81 18409166572325647502", "34934 24 18341326790659072646", "3545911 37 18408888459928196726", "4214541 1 18412262852223278325", "474 4 18041283274479437116", "5104073 3 18411700993329045355", "522135 26 18408322168854397842", "5374978 207 18343577434989386090", "542803 24 17703793621476805264", "59755656 215 18334860498583903278", "77779 3 18409729568869503419", "8272917 22 18411703167131213598", "90127 26 17895196562896145761", "9971528 1 17894914014409590148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34749, 10, -2 }, { 129, 10, -1 }, { 181, 10, -2 }, { 75, 10, -2 }, { 123, 10, -2 }, { 48, 10, -2 }, { 4, 10, -2 }, { -172, 10, -2 }, { -24, 10, -2 }, { -177, 10, -2 }, { 9, 10, -2 }, { 31, 10, -2 }, { -3, 10, -2 }, { -58, 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 { 729603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1947, 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, 20, 26, 27, 9, 3, 4, 17, 24, 31, 13, 25, 1, 32, 30, 14, 28, 19, 29, 22, 5, 16, 7, 15, 8, 18, 23, 12, 10, 11, 21, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 1.16", "15 0.18", "16 0.08", "17 0.49", "18 0.06", "19 0.49", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "28 0.45", "3 -0.34", "4 -0.53", "5 -0.57", "6 -0.6", "7 -0.56", "8 0.1", "9 -0.14" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }