PC-Compounds ::= { { id { id cid 5280682 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 10, 11, 23, 16, 24, 14, 31, 13, 22, 25, 20, 35, 10, 13, 14, 11, 12, 15, 13, 18, 19, 17, 16, 26, 17, 27, 20, 28, 21, 29, 22, 22, 30, 32, 33, 34, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -4069, 10, -4 }, { 7527, 10, -4 }, { -46972, 10, -4 }, { -44172, 10, -4 }, { -2015, 10, -3 }, { 58843, 10, -4 }, { 4635, 10, -3 }, { -23784, 10, -4 }, { 3936, 10, -4 }, { -17671, 10, -4 }, { -702, 10, -4 }, { 1832, 10, -3 }, { -15349, 10, -4 }, { -37705, 10, -4 }, { -25453, 10, -4 }, { -39355, 10, -4 }, { -45467, 10, -4 }, { 25669, 10, -4 }, { 24597, 10, -4 }, { 39283, 10, -4 }, { 38211, 10, -4 }, { 45554, 10, -4 }, { 11225, 10, -4 }, { -61121, 10, -4 }, { 62457, 10, -4 }, { -20715, 10, -4 }, { -56223, 10, -4 }, { 20851, 10, -4 }, { 19003, 10, -4 }, { 43032, 10, -4 }, { -37808, 10, -4 }, { 16985, 10, -4 }, { 2431, 10, -4 }, { 17543, 10, -4 }, { 55668, 10, -4 }, { -6419, 10, -3 }, { -65596, 10, -4 }, { -64928, 10, -4 }, { 58491, 10, -4 }, { 58788, 10, -4 }, { 73368, 10, -4 } }, y { { 7875, 10, -4 }, { -27027, 10, -4 }, { 27991, 10, -4 }, { -19337, 10, -4 }, { -29541, 10, -4 }, { 8721, 10, -4 }, { 4271, 10, -4 }, { -6284, 10, -4 }, { -3411, 10, -4 }, { 6228, 10, -4 }, { -16029, 10, -4 }, { -235, 10, -4 }, { -18294, 10, -4 }, { -7355, 10, -4 }, { 17771, 10, -4 }, { 16743, 10, -4 }, { 4204, 10, -4 }, { 54, 10, -3 }, { 1996, 10, -4 }, { 3544, 10, -4 }, { 5, 10, -1 }, { 5775, 10, -4 }, { -31878, 10, -4 }, { 26226, 10, -4 }, { 22505, 10, -4 }, { 2755, 10, -3 }, { 2803, 10, -4 }, { -1075, 10, -4 }, { 1431, 10, -4 }, { 6721, 10, -4 }, { -26625, 10, -4 }, { -24617, 10, -4 }, { -35016, 10, -4 }, { -40695, 10, -4 }, { 6043, 10, -4 }, { 20717, 10, -4 }, { 36195, 10, -4 }, { 21661, 10, -4 }, { 27872, 10, -4 }, { 27085, 10, -4 }, { 23195, 10, -4 } }, z { { 903, 10, -4 }, { 3389, 10, -4 }, { -1891, 10, -4 }, { 696, 10, -4 }, { 2276, 10, -4 }, { 3548, 10, -4 }, { -20881, 10, -4 }, { 834, 10, -4 }, { 1705, 10, -4 }, { 427, 10, -4 }, { 2261, 10, -4 }, { 2152, 10, -4 }, { 1823, 10, -4 }, { 327, 10, -4 }, { -485, 10, -4 }, { -997, 10, -4 }, { -592, 10, -4 }, { -9681, 10, -4 }, { 14411, 10, -4 }, { -9256, 10, -4 }, { 14836, 10, -4 }, { 3002, 10, -4 }, { -9376, 10, -4 }, { -2374, 10, -4 }, { 2941, 10, -4 }, { -801, 10, -4 }, { -955, 10, -4 }, { -19299, 10, -4 }, { 23719, 10, -4 }, { 24422, 10, -4 }, { 1283, 10, -4 }, { -15146, 10, -4 }, { -15113, 10, -4 }, { -7921, 10, -4 }, { -18728, 10, -4 }, { -1133, 10, -3 }, { -3075, 10, -4 }, { 6826, 10, -4 }, { 11617, 10, -4 }, { -6299, 10, -4 }, { 3091, 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 "005093AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1023338, 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 { 50781, 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 { "10411042 1 17689153830876797027", "10498660 4 18412829057735939088", "12107183 9 18045205064915164562", "12236239 1 17749102327337104512", "12390115 104 18342468002235342497", "12403259 415 18343591741351394862", "12633257 1 15357699716854025352", "12730499 353 18272375222353815299", "12788726 201 17318468844311658234", "12916748 109 18337114565760395554", "13140716 1 17975978984054848715", "13540713 4 18266192655924104283", "13540713 5 18265594517345844403", "14341114 328 16877951546061419512", "14790565 3 18408889550692485333", "15196674 1 18410291380751705819", "1601671 61 18334013869729101244", "16752209 62 18337670935644915610", "17980427 23 17967533501485738829", "18608769 82 18411984693979516467", "20554085 129 17987214695504160674", "20645477 70 16773530905992827830", "21033648 29 18058716018347637256", "21279426 13 18271814467118405814", "22122407 14 15864063291319043631", "22149856 69 18047496456597695041", "22182313 1 18266763336649801287", "22393880 68 18130791131103608207", "23366157 5 17970348109503736570", "23402539 116 18341606062196221860", "23557571 272 18272090551889969984", "23559900 14 18269839722686074718", "25147074 1 18263907879198383715", "2916195 48 18271520996387727712", "3472631 163 18408885152867325724", "34934 24 18339918221890714045", "469060 322 18264790881698270777", "495365 180 17773863225466987034", "5104073 3 18261678069379598531", "5265222 85 18196661916216916542", "56616090 163 18339368461381049135", "59682541 52 16916225442660893020", "59755656 215 18267869372147874670", "6327066 14 18408879624975351405", "7808743 9 18408881849667989048", "9981440 41 18333455352171653307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4734, 10, -1 }, { 1302, 10, -2 }, { 308, 10, -2 }, { 105, 10, -2 }, { 367, 10, -2 }, { 134, 10, -2 }, { 16, 10, -2 }, { -1155, 10, -2 }, { 74, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 153, 10, -2 }, { -2, 10, -2 }, { 72, 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 { 1040704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 3, 8, 7, 5, 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 { "32", "1 -0.16", "10 0.08", "11 0.09", "12 0.03", "13 0.47", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.45", "35 0.45", "4 -0.53", "5 -0.57", "6 -0.36", "7 -0.53", "8 0.09", "9 0.05" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 13 rings", "6 12 18 19 20 21 22 rings", "6 8 10 14 15 16 17 rings" } } }, count { heavy-atom 25, 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 14 } } }