PC-Compounds ::= { { id { id cid 46266389 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 28, 6, 7, 10, 9, 11, 14, 28, 45, 8, 32, 33, 11, 15, 13, 34, 35, 10, 12, 17, 14, 16, 23, 24, 20, 19, 36, 18, 37, 21, 38, 22, 25, 21, 40, 22, 39, 41, 42, 26, 43, 27, 44, 46, 47, 48, 29, 49, 29, 50, 30, 51, 31, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -5118, 10, -4 }, { 42504, 10, -4 }, { -20364, 10, -4 }, { 2182, 10, -4 }, { 2304, 10, -3 }, { -32024, 10, -4 }, { -22143, 10, -4 }, { -39244, 10, -4 }, { 3965, 10, -4 }, { -7642, 10, -4 }, { -10763, 10, -4 }, { 17843, 10, -4 }, { -30562, 10, -4 }, { 26839, 10, -4 }, { -34825, 10, -4 }, { 21858, 10, -4 }, { -1219, 10, -3 }, { 3487, 10, -3 }, { -36127, 10, -4 }, { 39852, 10, -4 }, { -24808, 10, -4 }, { 43866, 10, -4 }, { -22806, 10, -4 }, { -30289, 10, -4 }, { 39177, 10, -4 }, { -14778, 10, -4 }, { -22261, 10, -4 }, { 30791, 10, -4 }, { -14507, 10, -4 }, { 22758, 10, -4 }, { 30903, 10, -4 }, { -38795, 10, -4 }, { -28795, 10, -4 }, { -48096, 10, -4 }, { -43152, 10, -4 }, { -43998, 10, -4 }, { 14899, 10, -4 }, { -3391, 10, -4 }, { 47433, 10, -4 }, { -45991, 10, -4 }, { -25789, 10, -4 }, { 54036, 10, -4 }, { -22952, 10, -4 }, { -36265, 10, -4 }, { 13444, 10, -4 }, { 43033, 10, -4 }, { 30826, 10, -4 }, { 4701, 10, -3 }, { -8737, 10, -4 }, { -22041, 10, -4 }, { -8252, 10, -4 }, { 19011, 10, -4 }, { 14123, 10, -4 }, { 34626, 10, -4 }, { 24774, 10, -4 }, { 39544, 10, -4 } }, y { { 10326, 10, -4 }, { 4365, 10, -4 }, { -5376, 10, -4 }, { -19083, 10, -4 }, { -1964, 10, -4 }, { 1724, 10, -4 }, { -17191, 10, -4 }, { 972, 10, -3 }, { -8428, 10, -4 }, { -232, 10, -4 }, { -23643, 10, -4 }, { -4191, 10, -4 }, { 20382, 10, -4 }, { -1136, 10, -4 }, { -22483, 10, -4 }, { -3303, 10, -4 }, { -35223, 10, -4 }, { 639, 10, -4 }, { -34022, 10, -4 }, { 2808, 10, -4 }, { -40392, 10, -4 }, { 3696, 10, -4 }, { 1741, 10, -3 }, { 33212, 10, -4 }, { 1581, 10, -4 }, { 27268, 10, -4 }, { 43069, 10, -4 }, { 732, 10, -4 }, { 40097, 10, -4 }, { -1424, 10, -4 }, { 106, 10, -3 }, { -5377, 10, -4 }, { 8572, 10, -4 }, { 14465, 10, -4 }, { 3328, 10, -4 }, { -18037, 10, -4 }, { -5765, 10, -4 }, { -40309, 10, -4 }, { 5342, 10, -4 }, { -38035, 10, -4 }, { -49374, 10, -4 }, { 6759, 10, -4 }, { 7482, 10, -4 }, { 35643, 10, -4 }, { -487, 10, -3 }, { -8079, 10, -4 }, { 4509, 10, -4 }, { 913, 10, -3 }, { 24949, 10, -4 }, { 53057, 10, -4 }, { 4777, 10, -3 }, { -11724, 10, -4 }, { 5324, 10, -4 }, { 11354, 10, -4 }, { -62, 10, -3 }, { -565, 10, -3 } }, z { { -19451, 10, -4 }, { 23754, 10, -4 }, { -11403, 10, -4 }, { -139, 10, -3 }, { 12145, 10, -4 }, { -16535, 10, -4 }, { -3698, 10, -4 }, { -5716, 10, -4 }, { -8523, 10, -4 }, { -13767, 10, -4 }, { 1269, 10, -4 }, { -11491, 10, -4 }, { 502, 10, -4 }, { -1279, 10, -4 }, { -806, 10, -4 }, { -24819, 10, -4 }, { 9047, 10, -4 }, { -27936, 10, -4 }, { 6943, 10, -4 }, { -4395, 10, -4 }, { 11885, 10, -4 }, { -17723, 10, -4 }, { 11708, 10, -4 }, { -4963, 10, -4 }, { -42182, 10, -4 }, { 1745, 10, -3 }, { 776, 10, -4 }, { 23522, 10, -4 }, { 11984, 10, -4 }, { 36261, 10, -4 }, { 48828, 10, -4 }, { -2142, 10, -3 }, { -2448, 10, -3 }, { -1015, 10, -3 }, { 2271, 10, -4 }, { -452, 10, -3 }, { -32809, 10, -4 }, { 12924, 10, -4 }, { 287, 10, -3 }, { 9082, 10, -4 }, { 17907, 10, -4 }, { -20036, 10, -4 }, { 16119, 10, -4 }, { -13708, 10, -4 }, { 13853, 10, -4 }, { -45587, 10, -4 }, { -48638, 10, -4 }, { -43465, 10, -4 }, { 26174, 10, -4 }, { -3485, 10, -4 }, { 16451, 10, -4 }, { 36301, 10, -4 }, { 36082, 10, -4 }, { 4913, 10, -3 }, { 57736, 10, -4 }, { 49303, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1F81500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934278, 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 { 45701, 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 { "11049842 53 18263364690284255990", "11582403 64 16984575574043034226", "11725454 13 17416091006854253418", "12128747 34 17913462707215269922", "12160290 23 18409441488644601007", "12539773 59 17677592225396339851", "12788726 201 18041566961216995755", "14251757 17 16557900092453318328", "14279260 333 15834559876899512190", "14713325 29 17980524201224208526", "15324884 4 17774163542776565975", "15484559 13 13670616471407834832", "17974551 9 17768775755712654282", "19315092 285 17389073927537953528", "20600515 1 18191564514641319565", "20739085 24 16964644443161580679", "21133410 230 14721317006718615652", "238 59 15840115868047724944", "3493558 16 16246246678203282501", "35225 105 18261969470004390793", "376196 1 16984014745671679768", "42626532 9 18341625806445906810", "469060 322 18264795206762615977", "50150288 127 17678204696148701777", "5252454 2 17623866625504648345", "621550 5 17414191119428244134", "9849439 229 18122337982978632509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61128, 10, -2 }, { 803, 10, -2 }, { 465, 10, -2 }, { 405, 10, -2 }, { 492, 10, -2 }, { 92, 10, -2 }, { 312, 10, -2 }, { 45, 10, -2 }, { -175, 10, -2 }, { -86, 10, -1 }, { 193, 10, -2 }, { 785, 10, -2 }, { 49, 10, -2 }, { 45, 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 { 1330387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 33, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 7, 24, 4, 38, 13, 31, 11, 26, 8, 30, 34, 25, 35, 39, 18, 29, 22, 37, 12, 9, 32, 33, 17, 28, 36, 5, 23, 15, 21, 2, 14, 16, 27, 20, 3, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.63", "11 0.18", "12 0.09", "13 -0.14", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 0.57", "29 -0.15", "3 -0.48", "30 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 0.3", "7 0.12", "8 0.14", "9 0.36" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 donor", "6 12 14 16 18 20 22 rings", "6 13 23 24 26 27 29 rings", "6 3 4 7 9 10 11 rings", "6 7 11 15 17 19 21 rings" } } }, count { heavy-atom 31, 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 8 } } }