PC-Compounds ::= { { id { id cid 51880677 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 18, 13, 22, 25, 23, 26, 8, 13, 39, 16, 17, 8, 9, 27, 28, 12, 29, 10, 30, 31, 11, 32, 33, 14, 34, 35, 36, 37, 38, 15, 40, 41, 42, 16, 43, 44, 18, 19, 45, 20, 21, 22, 46, 24, 47, 23, 24, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, 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, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 7, bottom 12, below 29, parity clockwise, 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, 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 }, conformers { { x { { 2782, 10, -4 }, { -46672, 10, -4 }, { 31433, 10, -4 }, { 54281, 10, -4 }, { -37399, 10, -4 }, { -5894, 10, -4 }, { -37364, 10, -4 }, { -45191, 10, -4 }, { -24329, 10, -4 }, { -17094, 10, -4 }, { -3861, 10, -4 }, { -58293, 10, -4 }, { -38833, 10, -4 }, { 3017, 10, -4 }, { -29481, 10, -4 }, { -16275, 10, -4 }, { 4647, 10, -4 }, { -13476, 10, -4 }, { 17437, 10, -4 }, { 18328, 10, -4 }, { 28903, 10, -4 }, { 30686, 10, -4 }, { 42154, 10, -4 }, { 41262, 10, -4 }, { 33732, 10, -4 }, { 65499, 10, -4 }, { -4367, 10, -3 }, { -3501, 10, -3 }, { -47605, 10, -4 }, { -26529, 10, -4 }, { -17676, 10, -4 }, { -15162, 10, -4 }, { -23669, 10, -4 }, { -5659, 10, -4 }, { 2932, 10, -4 }, { -64079, 10, -4 }, { -64482, 10, -4 }, { -56478, 10, -4 }, { -31029, 10, -4 }, { -3339, 10, -4 }, { 12405, 10, -4 }, { 5302, 10, -4 }, { -27735, 10, -4 }, { -34599, 10, -4 }, { -1997, 10, -3 }, { 9476, 10, -4 }, { 28937, 10, -4 }, { 4975, 10, -3 }, { 43265, 10, -4 }, { 25553, 10, -4 }, { 34148, 10, -4 }, { 64544, 10, -4 }, { 67346, 10, -4 }, { 74291, 10, -4 } }, y { { -33338, 10, -4 }, { -17648, 10, -4 }, { 18397, 10, -4 }, { 5541, 10, -4 }, { -1129, 10, -4 }, { -16971, 10, -4 }, { 23076, 10, -4 }, { 988, 10, -3 }, { 22588, 10, -4 }, { 36076, 10, -4 }, { 36081, 10, -4 }, { 10968, 10, -4 }, { -14128, 10, -4 }, { 49643, 10, -4 }, { -23665, 10, -4 }, { -25478, 10, -4 }, { -20187, 10, -4 }, { -35006, 10, -4 }, { -13518, 10, -4 }, { -629, 10, -4 }, { -19968, 10, -4 }, { 5811, 10, -4 }, { -64, 10, -3 }, { -13529, 10, -4 }, { 19521, 10, -4 }, { -1748, 10, -4 }, { 31203, 10, -4 }, { 25488, 10, -4 }, { 7742, 10, -4 }, { 19913, 10, -4 }, { 14849, 10, -4 }, { 38878, 10, -4 }, { 43798, 10, -4 }, { 32868, 10, -4 }, { 28726, 10, -4 }, { 1695, 10, -4 }, { 19109, 10, -4 }, { 12868, 10, -4 }, { 74, 10, -3 }, { 57158, 10, -4 }, { 49046, 10, -4 }, { 53037, 10, -4 }, { -20236, 10, -4 }, { -3333, 10, -3 }, { -42621, 10, -4 }, { 4565, 10, -4 }, { -30082, 10, -4 }, { -19161, 10, -4 }, { 14885, 10, -4 }, { 14884, 10, -4 }, { 30142, 10, -4 }, { -386, 10, -3 }, { -10797, 10, -4 }, { 4669, 10, -4 } }, z { { 1256, 10, -3 }, { 6754, 10, -4 }, { -9992, 10, -4 }, { -754, 10, -4 }, { -6665, 10, -4 }, { -547, 10, -3 }, { -2152, 10, -4 }, { -1506, 10, -4 }, { 5917, 10, -4 }, { 5535, 10, -4 }, { 13215, 10, -4 }, { -9237, 10, -4 }, { -2023, 10, -4 }, { 13463, 10, -4 }, { -9208, 10, -4 }, { -2205, 10, -4 }, { 1695, 10, -4 }, { 7366, 10, -4 }, { 1048, 10, -4 }, { -4211, 10, -4 }, { 5683, 10, -4 }, { -4834, 10, -4 }, { -2, 10, -2 }, { 5057, 10, -4 }, { -24024, 10, -4 }, { 419, 10, -3 }, { 1665, 10, -4 }, { -12599, 10, -4 }, { 8982, 10, -4 }, { 16322, 10, -4 }, { 1912, 10, -4 }, { -4895, 10, -4 }, { 972, 10, -3 }, { 23544, 10, -4 }, { 8742, 10, -4 }, { -8497, 10, -4 }, { -5324, 10, -4 }, { -19876, 10, -4 }, { -14356, 10, -4 }, { 18251, 10, -4 }, { 19056, 10, -4 }, { 331, 10, -3 }, { -19478, 10, -4 }, { -10062, 10, -4 }, { 11448, 10, -4 }, { -7823, 10, -4 }, { 9632, 10, -4 }, { 878, 10, -3 }, { -26754, 10, -4 }, { -2963, 10, -3 }, { -26586, 10, -4 }, { 14895, 10, -4 }, { -17, 10, -2 }, { 2992, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0317A2E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 613864, 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 { 45676, 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 { "1100329 8 18411698824534168241", "11513181 2 17914611657757929263", "12104220 1 18339633457227965940", "12107183 9 18116701925029326458", "12788726 201 18340505442272068524", "12978246 48 18193556671150402889", "14394314 77 18270400473938864561", "14647877 51 18127403682008025272", "14765038 42 17987531320583470713", "14931854 50 18340760447644811749", "14932702 115 18269847569259547793", "15003188 8 15888545730314437473", "15297060 5 18058733489926041329", "15420108 30 17330270572742819170", "17818456 19 18339357466428541966", "18336668 15 18260547857040987500", "19930381 70 16898483014740112731", "20531524 4 17690843784021098264", "20715895 44 18044649794616677165", "20739085 24 17823698551937561438", "20764821 26 18340761645634985361", "338550 245 18260833695857133388", "463206 1 18411705370059338761", "5047190 69 18271232903283275728", "5104073 3 17533210019557541546", "550186 7 18059576819950755796", "6299153 45 18191016821166341722", "7226269 152 18411978079123173546", "9980921 221 18196680440162814940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 1163, 10, -2 }, { 566, 10, -2 }, { 129, 10, -2 }, { 386, 10, -2 }, { 413, 10, -2 }, { -36, 10, -2 }, { 169, 10, -2 }, { -219, 10, -2 }, { -309, 10, -2 }, { 26, 10, -1 }, { 53, 10, -2 }, { 79, 10, -2 }, { -134, 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 { 1034305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3022, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 111, 36, 80, 79, 99, 4, 89, 5, 2, 71, 37, 14, 32, 42, 88, 73, 56, 16, 61, 77, 91, 11, 62, 38, 18, 40, 55, 110, 24, 22, 59, 33, 13, 8, 57, 12, 31, 106, 96, 109, 6, 30, 49, 105, 81, 29, 28, 51, 101, 74, 47, 68, 108, 43, 10, 102, 35, 95, 69, 100, 84, 52, 83, 50, 72, 82, 86, 41, 64, 17, 63, 54, 85, 66, 45, 107, 98, 104, 34, 20, 94, 112, 90, 44, 76, 65, 87, 60, 92, 75, 21, 58, 67, 7, 70, 97, 48, 27, 103, 93, 25, 78, 15, 53, 39, 23, 9, 46, 3, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "13 0.57", "15 0.24", "16 0.05", "17 0.33", "18 -0.11", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "39 0.37", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.57", "8 0.3" } }, { 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 { 11, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "4 7 9 10 11 hydrophobe", "5 1 6 16 17 18 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }