PC-Compounds ::= { { id { id cid 4416 }, 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, 60, 61, 62, 63 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 9, 20, 23, 32, 4, 5, 8, 6, 33, 34, 7, 35, 36, 7, 37, 38, 39, 40, 9, 41, 42, 43, 44, 11, 13, 45, 46, 14, 47, 48, 13, 15, 16, 17, 15, 18, 19, 21, 22, 27, 28, 23, 49, 24, 50, 25, 26, 25, 51, 26, 52, 24, 53, 54, 55, 29, 56, 30, 57, 31, 58, 31, 59, 60, 61, 62, 63 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -30824, 10, -4 }, { 66047, 10, -4 }, { -64963, 10, -4 }, { -66772, 10, -4 }, { -78002, 10, -4 }, { -80341, 10, -4 }, { -87708, 10, -4 }, { -54348, 10, -4 }, { -40928, 10, -4 }, { 36684, 10, -4 }, { 47978, 10, -4 }, { 21018, 10, -4 }, { 23054, 10, -4 }, { 45929, 10, -4 }, { 32862, 10, -4 }, { 7334, 10, -4 }, { 12333, 10, -4 }, { 57021, 10, -4 }, { 31282, 10, -4 }, { -1828, 10, -3 }, { 3106, 10, -4 }, { -1092, 10, -4 }, { 55241, 10, -4 }, { 42388, 10, -4 }, { -9751, 10, -4 }, { -13949, 10, -4 }, { 9459, 10, -4 }, { 518, 10, -3 }, { -656, 10, -4 }, { -4934, 10, -4 }, { -7851, 10, -4 }, { 63485, 10, -4 }, { -59063, 10, -4 }, { -67085, 10, -4 }, { -79966, 10, -4 }, { -78947, 10, -4 }, { -7922, 10, -3 }, { -85786, 10, -4 }, { -97089, 10, -4 }, { -90116, 10, -4 }, { -53736, 10, -4 }, { -56285, 10, -4 }, { -40818, 10, -4 }, { -39067, 10, -4 }, { 37558, 10, -4 }, { 37881, 10, -4 }, { 48417, 10, -4 }, { 57519, 10, -4 }, { 67085, 10, -4 }, { 21421, 10, -4 }, { 9651, 10, -4 }, { 2181, 10, -4 }, { 40262, 10, -4 }, { -1307, 10, -3 }, { -2016, 10, -3 }, { 14992, 10, -4 }, { 735, 10, -3 }, { -2928, 10, -4 }, { -10539, 10, -4 }, { -15728, 10, -4 }, { 73197, 10, -4 }, { 58204, 10, -4 }, { 58292, 10, -4 } }, y { { -14279, 10, -4 }, { -30314, 10, -4 }, { -8063, 10, -4 }, { -19095, 10, -4 }, { -6363, 10, -4 }, { -16097, 10, -4 }, { -77, 10, -2 }, { -10656, 10, -4 }, { -11921, 10, -4 }, { 2292, 10, -3 }, { 1511, 10, -3 }, { 4102, 10, -4 }, { 17322, 10, -4 }, { 281, 10, -4 }, { -4991, 10, -4 }, { -753, 10, -4 }, { 27498, 10, -4 }, { -8285, 10, -4 }, { -18916, 10, -4 }, { -9835, 10, -4 }, { -1391, 10, -4 }, { -4602, 10, -4 }, { -2206, 10, -3 }, { -27364, 10, -4 }, { -5951, 10, -4 }, { -9161, 10, -4 }, { 34044, 10, -4 }, { 3047, 10, -3 }, { 43641, 10, -4 }, { 40069, 10, -4 }, { 46654, 10, -4 }, { -44317, 10, -4 }, { -19406, 10, -4 }, { -2882, 10, -3 }, { -14244, 10, -4 }, { 3358, 10, -4 }, { -10361, 10, -4 }, { -25293, 10, -4 }, { -12409, 10, -4 }, { 2132, 10, -4 }, { -2397, 10, -4 }, { -19689, 10, -4 }, { -20394, 10, -4 }, { -2615, 10, -4 }, { 3343, 10, -3 }, { 2266, 10, -3 }, { 17508, 10, -4 }, { 18159, 10, -4 }, { -4186, 10, -4 }, { -2348, 10, -3 }, { 1597, 10, -4 }, { -4193, 10, -4 }, { -37974, 10, -4 }, { -6452, 10, -4 }, { -12345, 10, -4 }, { 31804, 10, -4 }, { 25427, 10, -4 }, { 48768, 10, -4 }, { 42416, 10, -4 }, { 54126, 10, -4 }, { -49366, 10, -4 }, { -48062, 10, -4 }, { -46824, 10, -4 } }, z { { 11756, 10, -4 }, { -2554, 10, -4 }, { -622, 10, -4 }, { -10053, 10, -4 }, { 5781, 10, -4 }, { -1625, 10, -3 }, { -5859, 10, -4 }, { 8993, 10, -4 }, { 1961, 10, -4 }, { -58, 10, -2 }, { 872, 10, -4 }, { 7, 10, -4 }, { -2373, 10, -4 }, { -587, 10, -4 }, { -866, 10, -4 }, { 3116, 10, -4 }, { -197, 10, -3 }, { -1053, 10, -4 }, { -1844, 10, -4 }, { 8911, 10, -4 }, { 16333, 10, -4 }, { -7241, 10, -4 }, { -2038, 10, -4 }, { -2456, 10, -4 }, { 19244, 10, -4 }, { -4331, 10, -4 }, { 9974, 10, -4 }, { -13534, 10, -4 }, { 10357, 10, -4 }, { -1315, 10, -3 }, { -1204, 10, -4 }, { -3521, 10, -4 }, { -17812, 10, -4 }, { -4974, 10, -4 }, { 13164, 10, -4 }, { 1072, 10, -3 }, { -25526, 10, -4 }, { -18626, 10, -4 }, { -2747, 10, -4 }, { -1007, 10, -3 }, { 16199, 10, -4 }, { 14932, 10, -4 }, { -4976, 10, -4 }, { -357, 10, -3 }, { -2772, 10, -4 }, { -16714, 10, -4 }, { 11572, 10, -4 }, { -3589, 10, -4 }, { -642, 10, -4 }, { -2147, 10, -4 }, { 24481, 10, -4 }, { -17599, 10, -4 }, { -3211, 10, -4 }, { 29578, 10, -4 }, { -12651, 10, -4 }, { 19061, 10, -4 }, { -22917, 10, -4 }, { 19658, 10, -4 }, { -22152, 10, -4 }, { -906, 10, -4 }, { -3818, 10, -4 }, { 5313, 10, -4 }, { -12833, 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 "0000114000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096684, 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 { 40622, 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 18338799993038393062", "11115154 58 18409732833635512089", "11386260 185 18261943168284286965", "11578080 2 11747800793267328300", "11720765 8 18341049730793555665", "12107698 1 18341893022395146389", "12166972 35 18201719587625528025", "12342043 65 17171834619388412131", "12645989 146 18411703179994899639", "13140716 1 18122066400233913232", "13835254 42 18343864394381787112", "13911987 19 17683552867590147644", "14068700 675 17988927769185923065", "14294032 229 16700084598889007769", "14400156 413 18334850666597447244", "14681490 219 18334856087056235331", "14725015 67 18261103046721663282", "15183329 4 18410856577553317227", "15419008 47 17894624856137366037", "15420108 30 17403160991105205792", "15629462 23 18265896865699700073", 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value fvec { { 64183, 10, -2 }, { 1929, 10, -2 }, { 552, 10, -2 }, { 127, 10, -2 }, { 3986, 10, -2 }, { 54, 10, -1 }, { -19, 10, -2 }, { -2393, 10, -2 }, { 507, 10, -2 }, { -679, 10, -2 }, { 83, 10, -2 }, { 131, 10, -2 }, { 25, 10, -2 }, { -7, 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 { 140072, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3501, 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, 11, 3, 7, 10, 5, 8, 6, 9, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.14", "11 0.14", "12 -0.06", "13 -0.17", "14 -0.14", "15 0.03", "16 0.03", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 0.28", "4 0.27", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "8 0.27", "9 0.28" } }, { 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 { 84, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 10 11 12 13 14 15 rings", "6 14 15 18 19 23 24 rings", "6 16 20 21 22 25 26 rings", "6 17 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 1 } } }