PC-Compounds ::= { { id { id cid 59708 }, 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 }, element { o, o, n, n, 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, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 12 }, aid2 { 9, 11, 5, 6, 9, 11, 25, 26, 7, 14, 15, 10, 11, 13, 8, 16, 17, 9, 18, 19, 12, 20, 21, 22, 23, 24 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 10, bottom 11, below 13, parity any, type tetrahedral } }, 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 }, conformers { { x { { -1608, 10, -3 }, { 28869, 10, -4 }, { -4043, 10, -4 }, { 13881, 10, -4 }, { -6702, 10, -4 }, { 9318, 10, -4 }, { -21787, 10, -4 }, { -26618, 10, -4 }, { -1526, 10, -3 }, { 14522, 10, -4 }, { 18419, 10, -4 }, { 5481, 10, -4 }, { 9016, 10, -4 }, { -1716, 10, -4 }, { -3353, 10, -4 }, { -24614, 10, -4 }, { -26038, 10, -4 }, { -35898, 10, -4 }, { -27883, 10, -4 }, { 24413, 10, -4 }, { 16074, 10, -4 }, { 3684, 10, -4 }, { -4176, 10, -4 }, { 10184, 10, -4 }, { 5273, 10, -4 }, { 19063, 10, -4 } }, y { { 129, 10, -4 }, { -7536, 10, -4 }, { 188, 10, -4 }, { -20416, 10, -4 }, { -3064, 10, -4 }, { 3256, 10, -4 }, { -1961, 10, -4 }, { -5715, 10, -4 }, { -1295, 10, -4 }, { 16489, 10, -4 }, { -853, 10, -3 }, { 28456, 10, -4 }, { 4157, 10, -4 }, { 3866, 10, -4 }, { -13296, 10, -4 }, { 8421, 10, -4 }, { -8294, 10, -4 }, { -575, 10, -4 }, { -16538, 10, -4 }, { 18548, 10, -4 }, { 15683, 10, -4 }, { 29618, 10, -4 }, { 27413, 10, -4 }, { 37635, 10, -4 }, { -21033, 10, -4 }, { -29039, 10, -4 } }, z { { -19613, 10, -4 }, { 5572, 10, -4 }, { 618, 10, -4 }, { -6127, 10, -4 }, { 1443, 10, -3 }, { -401, 10, -3 }, { 15381, 10, -4 }, { 1423, 10, -4 }, { -7505, 10, -4 }, { 1687, 10, -4 }, { -815, 10, -4 }, { -1041, 10, -4 }, { -14949, 10, -4 }, { 21251, 10, -4 }, { 16408, 10, -4 }, { 17533, 10, -4 }, { 23218, 10, -4 }, { -1193, 10, -4 }, { 401, 10, -4 }, { -2602, 10, -4 }, { 12516, 10, -4 }, { -11775, 10, -4 }, { 3996, 10, -4 }, { 2629, 10, -4 }, { -11466, 10, -4 }, { -4807, 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 "0000E93C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 209374, 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 { 25371, 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 { "12326174 3 18335138734653911448", "12423570 1 12411154406944778584", "13898156 1 17131559439231218029", "14817 1 10864306494830403285", "16945 1 18271544034365099235", "20379382 53 18191331422565974505", "20711978 78 18337403728390864877", "20711985 344 17831302696813175146", "21061003 4 18336274461398597418", "21922407 69 17985566651964787979", "23211744 41 17462261832256004361", "29004967 10 18410297973521074538", "369184 2 16199865072991384363", "430814 3 17483151462130251521", "528862 383 18268156546150372696", "81228 2 17976256829494043632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22525, 10, -2 }, { 34, 10, -1 }, { 2, 10, 0 }, { 135, 10, -2 }, { 54, 10, -2 }, { 122, 10, -2 }, { 14, 10, -2 }, { -87, 10, -2 }, { -47, 10, -2 }, { -167, 10, -2 }, { 15, 10, -2 }, { 9, 10, -1 }, { -1, 10, -1 }, { 1, 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 { 44871, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1346, 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 { 1, 22, 4, 32, 34, 24, 13, 9, 36, 17, 39, 19, 40, 16, 15, 3, 5, 26, 29, 25, 20, 35, 14, 33, 27, 37, 23, 30, 18, 12, 38, 31, 11, 28, 8, 7, 21, 6, 10, 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 { "11", "1 -0.57", "11 0.57", "2 -0.57", "25 0.37", "26 0.37", "3 -0.66", "4 -0.8", "5 0.3", "6 0.36", "8 0.06", "9 0.57" } }, { 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 { 38, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 4 donor", "5 3 5 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }