PC-Compounds ::= { { id { id cid 25371734 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 29, 29, 29 }, aid2 { 18, 27, 11, 14, 19, 28, 30, 30, 12, 19, 34, 27, 29, 46, 27, 28, 11, 15, 16, 17, 13, 20, 21, 23, 19, 32, 33, 18, 31, 22, 35, 24, 36, 28, 25, 37, 26, 38, 24, 39, 40, 41, 42, 43, 26, 44, 45, 30, 47, 48 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 31, right 18, rtop 1, rbottom 28, parity same, 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 }, conformers { { x { { 5206, 10, -4 }, { 31207, 10, -4 }, { 6756, 10, -4 }, { 11189, 10, -4 }, { -45513, 10, -4 }, { -4874, 10, -3 }, { -1591, 10, -4 }, { -20474, 10, -4 }, { -6402, 10, -4 }, { 36519, 10, -4 }, { 3783, 10, -3 }, { -15608, 10, -4 }, { -24277, 10, -4 }, { 2211, 10, -3 }, { 28007, 10, -4 }, { 43418, 10, -4 }, { 4604, 10, -3 }, { 14887, 10, -4 }, { 8243, 10, -4 }, { -20727, 10, -4 }, { -38066, 10, -4 }, { 51629, 10, -4 }, { -19076, 10, -4 }, { 52941, 10, -4 }, { -34517, 10, -4 }, { -43186, 10, -4 }, { -8677, 10, -4 }, { 6698, 10, -4 }, { -32537, 10, -4 }, { -43288, 10, -4 }, { 33133, 10, -4 }, { 25083, 10, -4 }, { 22077, 10, -4 }, { 1552, 10, -4 }, { 42514, 10, -4 }, { 47248, 10, -4 }, { -14723, 10, -4 }, { -44966, 10, -4 }, { 57006, 10, -4 }, { -12719, 10, -4 }, { -13378, 10, -4 }, { -27196, 10, -4 }, { 59353, 10, -4 }, { -38517, 10, -4 }, { -53921, 10, -4 }, { -20752, 10, -4 }, { -35501, 10, -4 }, { -3124, 10, -3 } }, y { { -12611, 10, -4 }, { 13402, 10, -4 }, { 13792, 10, -4 }, { -29887, 10, -4 }, { -10665, 10, -4 }, { -33106, 10, -4 }, { 24659, 10, -4 }, { -19834, 10, -4 }, { -2633, 10, -3 }, { -7426, 10, -4 }, { 6419, 10, -4 }, { 23302, 10, -4 }, { 2854, 10, -3 }, { 23466, 10, -4 }, { -14908, 10, -4 }, { -14324, 10, -4 }, { 13364, 10, -4 }, { -17514, 10, -4 }, { 20016, 10, -4 }, { 16623, 10, -4 }, { 27098, 10, -4 }, { -7378, 10, -4 }, { 35739, 10, -4 }, { 6466, 10, -4 }, { 15181, 10, -4 }, { 20419, 10, -4 }, { -20499, 10, -4 }, { -25223, 10, -4 }, { -25859, 10, -4 }, { -22922, 10, -4 }, { -18556, 10, -4 }, { 33007, 10, -4 }, { 24591, 10, -4 }, { 29683, 10, -4 }, { -25116, 10, -4 }, { 24136, 10, -4 }, { 12262, 10, -4 }, { 31108, 10, -4 }, { -1275, 10, -3 }, { 29135, 10, -4 }, { 44601, 10, -4 }, { 39168, 10, -4 }, { 11869, 10, -4 }, { 9964, 10, -4 }, { 19283, 10, -4 }, { -14842, 10, -4 }, { -21502, 10, -4 }, { -36658, 10, -4 } }, z { { 7127, 10, -4 }, { -9373, 10, -4 }, { -20436, 10, -4 }, { -26229, 10, -4 }, { 14139, 10, -4 }, { 17154, 10, -4 }, { -1321, 10, -4 }, { 6599, 10, -4 }, { -11557, 10, -4 }, { 1372, 10, -4 }, { 287, 10, -4 }, { -2696, 10, -4 }, { 6893, 10, -4 }, { -4984, 10, -4 }, { -7779, 10, -4 }, { 11341, 10, -4 }, { 9169, 10, -4 }, { -6141, 10, -4 }, { -9964, 10, -4 }, { -1382, 10, -3 }, { 5359, 10, -4 }, { 20224, 10, -4 }, { 1891, 10, -3 }, { 19139, 10, -4 }, { -15355, 10, -4 }, { -5765, 10, -4 }, { -188, 10, -4 }, { -15847, 10, -4 }, { 1708, 10, -4 }, { 12036, 10, -4 }, { -16656, 10, -4 }, { -9457, 10, -4 }, { 5924, 10, -4 }, { 6933, 10, -4 }, { 12326, 10, -4 }, { 8382, 10, -4 }, { -2167, 10, -3 }, { 12736, 10, -4 }, { 27982, 10, -4 }, { 24901, 10, -4 }, { 15924, 10, -4 }, { 25418, 10, -4 }, { 26041, 10, -4 }, { -24002, 10, -4 }, { -6954, 10, -4 }, { 15446, 10, -4 }, { -7896, 10, -4 }, { 41, 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 "0183245600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819408, 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 { 60993, 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 { "10688039 33 17823133604686677927", "11370993 70 18200019634863554768", "12422481 6 18338251417955169291", "12633257 1 18188206482003171196", "12788726 201 18192161592631429040", "13140716 1 18336261263175171156", "18603816 31 15357967916018435192", "20764821 26 18264226771687038461", "21033648 29 17916845990345517442", "21304304 249 18045211640304138318", "21857420 4 14785510712889917176", "22182313 1 18272379641759515070", "238918 7 18272653441381643806", "244849 19 17560253405600926558", "24941158 1 16485588506601929510", "3052486 1 18187377510296714294", "373842 8 18337102380616702899", "392239 28 18201431489192354137", "469060 322 16660631947903418110", "56638632 10 17631161077384047409", "6287921 2 17699000691435568996" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57695, 10, -2 }, { 1037, 10, -2 }, { 48, 10, -1 }, { 198, 10, -2 }, { 365, 10, -2 }, { 69, 10, -2 }, { 14, 10, -2 }, { 3, 10, -2 }, { -616, 10, -2 }, { -536, 10, -2 }, { -36, 10, -2 }, { 2, 10, -1 }, { 48, 10, -2 }, { 165, 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 { 1226288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3216, 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 "2012.02.08" }, value ivec { 1, 62, 160, 119, 167, 92, 27, 79, 115, 176, 25, 44, 95, 149, 50, 122, 48, 155, 152, 109, 63, 96, 148, 128, 52, 172, 120, 15, 94, 158, 97, 104, 131, 151, 61, 162, 45, 144, 54, 102, 9, 181, 11, 137, 21, 159, 157, 165, 2, 53, 51, 142, 24, 147, 5, 12, 70, 106, 139, 37, 168, 184, 57, 164, 23, 169, 127, 7, 38, 171, 68, 35, 73, 173, 116, 3, 64, 126, 88, 42, 14, 22, 75, 43, 86, 16, 174, 125, 132, 179, 161, 105, 20, 39, 118, 41, 134, 129, 111, 133, 81, 26, 76, 85, 117, 10, 98, 182, 156, 124, 49, 121, 4, 150, 83, 6, 69, 153, 60, 33, 145, 103, 89, 56, 113, 143, 36, 107, 74, 110, 180, 101, 87, 108, 18, 8, 29, 154, 84, 59, 123, 90, 175, 136, 19, 65, 77, 99, 177, 82, 146, 17, 170, 32, 80, 114, 112, 72, 130, 141, 178, 30, 163, 67, 31, 66, 93, 183, 100, 138, 55, 58, 91, 47, 140, 28, 40, 13, 166, 135, 46, 71, 78, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.24", "10 0.03", "11 0.08", "12 0.12", "13 -0.14", "14 0.34", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.12", "19 0.57", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.64", "28 0.77", "29 0.26", "3 -0.57", "30 0.91", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "5 -0.9", "6 -0.9", "7 -0.55", "8 -0.82", "9 -0.66" } }, { 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 { 92, 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 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "3 5 6 30 anion", "5 1 9 18 27 28 rings", "6 10 11 16 17 22 24 rings", "6 12 13 20 21 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }