PC-Compounds ::= { { id { id cid 5454 }, 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, 57, 58, 59 }, element { s, s, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 4, 7, 22, 19, 21, 8, 9, 12, 10, 11, 14, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 41, 42, 43, 44, 45, 16, 46, 17, 18, 19, 20, 21, 24, 23, 22, 47, 26, 25, 25, 48, 27, 49, 50, 28, 51, 28, 52, 53, 54, 55, 56, 57, 58, 59 }, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 46, right 16, rtop 17, rbottom 18, parity any, type planar } }, 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, 57, 58, 59 }, conformers { { x { { -47312, 10, -4 }, { -18044, 10, -4 }, { -39806, 10, -4 }, { -61364, 10, -4 }, { 40446, 10, -4 }, { 66869, 10, -4 }, { -46045, 10, -4 }, { 45092, 10, -4 }, { 46961, 10, -4 }, { 60346, 10, -4 }, { 62214, 10, -4 }, { 25901, 10, -4 }, { 19234, 10, -4 }, { 81413, 10, -4 }, { 4335, 10, -4 }, { -3904, 10, -4 }, { -18469, 10, -4 }, { 194, 10, -3 }, { -25741, 10, -4 }, { -25332, 10, -4 }, { -3898, 10, -4 }, { -39029, 10, -4 }, { -39494, 10, -4 }, { 12875, 10, -4 }, { -46092, 10, -4 }, { 148, 10, -3 }, { 18106, 10, -4 }, { 12448, 10, -4 }, { -52024, 10, -4 }, { -33108, 10, -4 }, { 41914, 10, -4 }, { 4126, 10, -3 }, { 43917, 10, -4 }, { 43954, 10, -4 }, { 63367, 10, -4 }, { 63407, 10, -4 }, { 6665, 10, -3 }, { 65339, 10, -4 }, { 22595, 10, -4 }, { 22696, 10, -4 }, { 21718, 10, -4 }, { 23246, 10, -4 }, { 8488, 10, -3 }, { 84924, 10, -4 }, { 86241, 10, -4 }, { 319, 10, -4 }, { -1995, 10, -3 }, { -45238, 10, -4 }, { 16986, 10, -4 }, { -56742, 10, -4 }, { -2839, 10, -4 }, { 26437, 10, -4 }, { 16488, 10, -4 }, { -61642, 10, -4 }, { -53935, 10, -4 }, { -45304, 10, -4 }, { -29709, 10, -4 }, { -25493, 10, -4 }, { -34373, 10, -4 } }, y { { -19382, 10, -4 }, { 30815, 10, -4 }, { -2375, 10, -3 }, { -15835, 10, -4 }, { -10847, 10, -4 }, { -20636, 10, -4 }, { -3152, 10, -3 }, { -11619, 10, -4 }, { -2117, 10, -3 }, { -10328, 10, -4 }, { -1987, 10, -3 }, { -12098, 10, -4 }, { -642, 10, -4 }, { -19365, 10, -4 }, { -1657, 10, -4 }, { 9002, 10, -4 }, { 6918, 10, -4 }, { 22645, 10, -4 }, { 16376, 10, -4 }, { -4011, 10, -4 }, { 33209, 10, -4 }, { -5688, 10, -4 }, { 14561, 10, -4 }, { 25431, 10, -4 }, { 3561, 10, -4 }, { 46135, 10, -4 }, { 3834, 10, -3 }, { 48669, 10, -4 }, { -28535, 10, -4 }, { -38708, 10, -4 }, { -21007, 10, -4 }, { -3356, 10, -4 }, { -20091, 10, -4 }, { -3122, 10, -3 }, { -275, 10, -4 }, { -11431, 10, -4 }, { -28021, 10, -4 }, { -10426, 10, -4 }, { -2179, 10, -3 }, { -11677, 10, -4 }, { -1382, 10, -4 }, { 8507, 10, -4 }, { -20397, 10, -4 }, { -973, 10, -3 }, { -2735, 10, -3 }, { -11713, 10, -4 }, { -11238, 10, -4 }, { 21704, 10, -4 }, { 18132, 10, -4 }, { 2436, 10, -4 }, { 54392, 10, -4 }, { 4037, 10, -3 }, { 58724, 10, -4 }, { -23462, 10, -4 }, { -37905, 10, -4 }, { -2236, 10, -3 }, { -42205, 10, -4 }, { -32251, 10, -4 }, { -47553, 10, -4 } }, z { { 9694, 10, -4 }, { -15519, 10, -4 }, { 21416, 10, -4 }, { 11364, 10, -4 }, { -4889, 10, -4 }, { 1583, 10, -4 }, { -2569, 10, -4 }, { 9016, 10, -4 }, { -13044, 10, -4 }, { 9751, 10, -4 }, { -12318, 10, -4 }, { -5578, 10, -4 }, { 2027, 10, -4 }, { 2265, 10, -4 }, { 1251, 10, -4 }, { 1412, 10, -4 }, { -786, 10, -4 }, { 2432, 10, -4 }, { -8259, 10, -4 }, { 4797, 10, -4 }, { -4816, 10, -4 }, { 2707, 10, -4 }, { -10357, 10, -4 }, { 1082, 10, -3 }, { -4903, 10, -4 }, { -3899, 10, -4 }, { 11712, 10, -4 }, { 432, 10, -3 }, { -15831, 10, -4 }, { -3798, 10, -4 }, { 13746, 10, -4 }, { 15066, 10, -4 }, { -23526, 10, -4 }, { -9784, 10, -4 }, { 6506, 10, -4 }, { 20226, 10, -4 }, { -18166, 10, -4 }, { -16982, 10, -4 }, { -1598, 10, -4 }, { -16074, 10, -4 }, { 12642, 10, -4 }, { -2402, 10, -4 }, { 12608, 10, -4 }, { -1603, 10, -4 }, { -3477, 10, -4 }, { 21, 10, -3 }, { 10886, 10, -4 }, { -16216, 10, -4 }, { 17708, 10, -4 }, { -6717, 10, -4 }, { -9512, 10, -4 }, { 1838, 10, -3 }, { 5043, 10, -4 }, { -14682, 10, -4 }, { -21158, 10, -4 }, { -21855, 10, -4 }, { 5986, 10, -4 }, { -8253, 10, -4 }, { -10125, 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 "0000154E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811329, 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 { 40646, 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 { "10032420 55 17822278081366316019", "10290309 65 17543351557971321205", "10411042 1 18409731776514251265", "10675989 125 17040344719512396869", "11056379 131 18123194507078556934", "11227688 84 18198607865965149438", "11488393 25 18193848252048206024", "12107183 9 18271261447703990113", "12166972 35 17894919516679525260", "12788726 201 18117556224035654050", "13540713 4 18189322624113978813", "13631057 29 18187649055451532730", "13690498 29 18187364315882763879", "14068700 675 18273216421816398923", "14394314 77 18410577241011494763", "14790565 3 17044289771206778728", "15927050 60 17694223674907754516", "16114785 44 17697607588987608969", "17492 89 18195523921096819927", "17686467 74 18410289204331876040", "19611394 137 18412823574070050082", "20101258 96 18410012135100164717", "20771845 35 18057023904048100643", "20775530 9 18333448755238341081", "21796203 349 18048353129402820891", "22956985 138 18193558006758430068", "23559900 14 18338507660136373337", "249057 3 18410854331512138205", "255183 451 18339919437076347863", "2747138 104 18272083869690633626", "32027 91 18338796840210709535", "4017518 198 17474391756778578228", "4280585 95 18410848850263261574", "4409770 3 18117835500126687693", "4516262 110 8790620186677226051", "5171179 24 18338512062082024633", "6371380 46 18334573500537985425", "6673363 416 18340781378001815348", "9709674 26 18190454064501661841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5984, 10, -1 }, { 157, 10, -1 }, { 615, 10, -2 }, { 136, 10, -2 }, { 2316, 10, -2 }, { 578, 10, -2 }, { 3, 10, -2 }, { -2262, 10, -2 }, { 4, 10, -2 }, { -182, 10, -2 }, { -27, 10, -2 }, { -63, 10, -2 }, { -3, 10, -1 }, { 205, 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 { 1244645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3425, 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, 31, 69, 90, 92, 88, 49, 45, 60, 54, 53, 55, 85, 50, 18, 58, 76, 96, 66, 46, 74, 61, 78, 86, 32, 27, 26, 36, 11, 80, 62, 4, 91, 72, 77, 33, 75, 44, 81, 93, 43, 9, 64, 22, 95, 82, 83, 20, 56, 19, 37, 47, 14, 84, 10, 21, 24, 57, 3, 59, 70, 15, 41, 48, 29, 73, 79, 51, 39, 87, 40, 12, 17, 63, 7, 28, 42, 5, 13, 71, 68, 16, 2, 38, 52, 34, 25, 65, 30, 67, 8, 35, 6, 94, 23, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 0.27", "11 0.27", "12 0.27", "13 0.14", "14 0.27", "15 -0.29", "16 -0.06", "17 0.03", "18 0.03", "19 0.1", "2 -0.2", "20 -0.15", "21 0.1", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.36", "3 -0.65", "30 0.36", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.81", "7 -0.85", "8 0.27", "9 0.27" } }, { 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 { 64, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "6 17 19 20 22 23 25 rings", "6 18 21 24 26 27 28 rings", "6 2 16 17 18 19 21 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }