PC-Compounds ::= { { id { id cid 3878885 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 23, 14, 15, 21, 27, 29, 9, 9, 11, 12, 13, 21, 22, 42, 20, 22, 24, 14, 31, 32, 15, 33, 34, 16, 17, 35, 36, 37, 38, 18, 21, 19, 39, 20, 40, 20, 41, 24, 25, 26, 27, 43, 28, 44, 28, 45, 30, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -20748, 10, -4 }, { 18036, 10, -4 }, { 10608, 10, -4 }, { -71287, 10, -4 }, { 63193, 10, -4 }, { 44887, 10, -4 }, { 27228, 10, -4 }, { 2478, 10, -4 }, { 51411, 10, -4 }, { -17398, 10, -4 }, { 25751, 10, -4 }, { 28766, 10, -4 }, { 3309, 10, -3 }, { 15066, 10, -4 }, { 17917, 10, -4 }, { 26156, 10, -4 }, { 46306, 10, -4 }, { 32182, 10, -4 }, { 52333, 10, -4 }, { 45271, 10, -4 }, { 12467, 10, -4 }, { -11336, 10, -4 }, { -3488, 10, -3 }, { -31075, 10, -4 }, { -48363, 10, -4 }, { -41141, 10, -4 }, { -58126, 10, -4 }, { -54584, 10, -4 }, { -74959, 10, -4 }, { -89251, 10, -4 }, { 22926, 10, -4 }, { 35339, 10, -4 }, { 38659, 10, -4 }, { 28127, 10, -4 }, { 5117, 10, -4 }, { 14739, 10, -4 }, { 7985, 10, -4 }, { 19707, 10, -4 }, { 52017, 10, -4 }, { 26477, 10, -4 }, { 62548, 10, -4 }, { 5277, 10, -4 }, { -50795, 10, -4 }, { -38485, 10, -4 }, { -62271, 10, -4 }, { -74121, 10, -4 }, { -68672, 10, -4 }, { -90287, 10, -4 }, { -96018, 10, -4 }, { -92446, 10, -4 } }, y { { 6668, 10, -4 }, { -4614, 10, -3 }, { 311, 10, -4 }, { 1973, 10, -4 }, { 32524, 10, -4 }, { 41117, 10, -4 }, { -19589, 10, -4 }, { 4884, 10, -4 }, { 3134, 10, -3 }, { 1158, 10, -4 }, { -26591, 10, -4 }, { -28286, 10, -4 }, { -6895, 10, -4 }, { -37396, 10, -4 }, { -38996, 10, -4 }, { 4395, 10, -4 }, { -505, 10, -3 }, { 16973, 10, -4 }, { 7526, 10, -4 }, { 18539, 10, -4 }, { 3088, 10, -4 }, { 3909, 10, -4 }, { 3952, 10, -4 }, { 1127, 10, -4 }, { 4291, 10, -4 }, { -145, 10, -3 }, { 1707, 10, -4 }, { -1129, 10, -4 }, { 10751, 10, -4 }, { 15291, 10, -4 }, { -19599, 10, -4 }, { -31182, 10, -4 }, { -33008, 10, -4 }, { -22542, 10, -4 }, { -33014, 10, -4 }, { -43392, 10, -4 }, { -34621, 10, -4 }, { -46179, 10, -4 }, { -13509, 10, -4 }, { 25412, 10, -4 }, { 8367, 10, -4 }, { 7091, 10, -4 }, { 625, 10, -3 }, { -3675, 10, -4 }, { -3122, 10, -4 }, { 5422, 10, -4 }, { 19741, 10, -4 }, { 20524, 10, -4 }, { 6688, 10, -4 }, { 21974, 10, -4 } }, z { { -13807, 10, -4 }, { -2986, 10, -4 }, { 19696, 10, -4 }, { -2098, 10, -4 }, { -5227, 10, -4 }, { 3314, 10, -4 }, { -2301, 10, -4 }, { -1884, 10, -4 }, { -1075, 10, -4 }, { 11166, 10, -4 }, { -15107, 10, -4 }, { 9442, 10, -4 }, { -1928, 10, -4 }, { -13868, 10, -4 }, { 9372, 10, -4 }, { 2923, 10, -4 }, { -6479, 10, -4 }, { 3206, 10, -4 }, { -6196, 10, -4 }, { -1355, 10, -4 }, { 7755, 10, -4 }, { 55, 10, -4 }, { -4309, 10, -4 }, { 8845, 10, -4 }, { -8218, 10, -4 }, { 18405, 10, -4 }, { 1439, 10, -4 }, { 14583, 10, -4 }, { -12719, 10, -4 }, { -10644, 10, -4 }, { -23063, 10, -4 }, { -17805, 10, -4 }, { 9042, 10, -4 }, { 18754, 10, -4 }, { -1241, 10, -3 }, { -2302, 10, -3 }, { 1096, 10, -3 }, { 17434, 10, -4 }, { -10249, 10, -4 }, { 7027, 10, -4 }, { -9817, 10, -4 }, { -1141, 10, -3 }, { -1861, 10, -3 }, { 28701, 10, -4 }, { 22006, 10, -4 }, { -22255, 10, -4 }, { -12959, 10, -4 }, { -1081, 10, -4 }, { -10309, 10, -4 }, { -1869, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003B2FE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1029594, 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 { 61053, 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 17978227154880099022", "10835480 77 18334294280118444289", "11135609 127 18339350946272885521", "11135609 187 18341888653901573481", "11181472 205 18128542566539909233", "11421498 54 17632306618729930202", "12107183 9 17408540445968733705", "12730499 353 18334583451254088754", "13150687 139 18201167633057279972", "13533116 47 18131064884472691243", "15183329 4 16128665175512244849", "15276724 80 18337953364853952581", "15439362 3 17840861090876476776", "15484559 13 18341618131376070996", "16991971 28 18122914131968181486", "17138139 8 17487032695126622639", "19319366 153 18201717362442325102", "19427546 62 18338236097833386036", "20157964 124 18410573968536097453", "20645477 70 18339924805474542942", "20721686 124 18260544498825403258", "21049683 118 18124857192235437880", "23516275 137 17272884032537242279", "23522609 53 17273722947472271729", "23559900 14 17459201702343756055", "23845131 108 18335421322091338650", "255183 451 17699859418987319854", "3178227 256 18408887318137088578", "34797466 226 18334289834995812189", "394071 54 18334868194901683321", "4073 2 18335140921425599027", "4093350 32 18335419058964833325", "4403749 210 18048879885993580672", "46194498 28 18338231561804323598", "57359948 33 17531250492088787143", "6025842 7 18412262818138034966", "6057620 51 18272088353383633585", "621550 34 18260264140217656620", "6669772 16 18412271658035591158", "7399639 24 18259980483503210548", "8988823 20 18338515227689492087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57196, 10, -2 }, { 185, 10, -1 }, { 426, 10, -2 }, { 145, 10, -2 }, { 3646, 10, -2 }, { 28, 10, -1 }, { 21, 10, -2 }, { -1349, 10, -2 }, { -479, 10, -2 }, { -108, 10, -1 }, { -57, 10, -2 }, { 124, 10, -2 }, { 5, 10, -1 }, { 113, 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 { 1226267, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 8, 7, 6, 3, 10, 12, 14, 2, 9, 5, 15, 13, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.57", "11 0.37", "12 0.37", "13 0.1", "14 0.28", "15 0.28", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 0.13", "21 0.54", "22 0.44", "23 0.04", "24 0.23", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.28", "3 -0.57", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.52", "6 -0.52", "7 -0.84", "8 -0.49", "9 0.91" } }, { 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 { 82, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 1 10 22 23 24 rings", "6 13 16 17 18 19 20 rings", "6 2 7 11 12 14 15 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 3 } } }