PC-Compounds ::= { { id { id cid 67395879 }, 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 { o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29 }, aid2 { 17, 18, 25, 9, 14, 17, 18, 20, 37, 21, 27, 22, 45, 46, 25, 47, 48, 10, 30, 31, 11, 12, 15, 32, 16, 33, 15, 16, 18, 19, 21, 34, 35, 25, 24, 36, 22, 23, 38, 26, 28, 39, 27, 40, 29, 41, 43, 29, 42, 44 }, order { double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -55196, 10, -4 }, { 29557, 10, -4 }, { -44199, 10, -4 }, { -36914, 10, -4 }, { 34735, 10, -4 }, { -33274, 10, -4 }, { 49096, 10, -4 }, { -59317, 10, -4 }, { -28918, 10, -4 }, { -14527, 10, -4 }, { -11188, 10, -4 }, { -4498, 10, -4 }, { 1221, 10, -3 }, { -33665, 10, -4 }, { 2181, 10, -4 }, { 887, 10, -3 }, { -47624, 10, -4 }, { 26151, 10, -4 }, { -28045, 10, -4 }, { 48606, 10, -4 }, { -36062, 10, -4 }, { 55621, 10, -4 }, { 55248, 10, -4 }, { -25035, 10, -4 }, { -50092, 10, -4 }, { 69277, 10, -4 }, { -2782, 10, -3 }, { 68905, 10, -4 }, { 75918, 10, -4 }, { -3004, 10, -3 }, { -32642, 10, -4 }, { -18857, 10, -4 }, { -6938, 10, -4 }, { 4555, 10, -4 }, { 16326, 10, -4 }, { -261, 10, -2 }, { 30607, 10, -4 }, { -39854, 10, -4 }, { 50613, 10, -4 }, { -20704, 10, -4 }, { 74869, 10, -4 }, { 74094, 10, -4 }, { -25676, 10, -4 }, { 86552, 10, -4 }, { 54447, 10, -4 }, { 39296, 10, -4 }, { -63786, 10, -4 }, { -61993, 10, -4 } }, y { { -2079, 10, -4 }, { -21652, 10, -4 }, { -29526, 10, -4 }, { -307, 10, -4 }, { -2139, 10, -4 }, { 31344, 10, -4 }, { 20078, 10, -4 }, { -22559, 10, -4 }, { -7437, 10, -4 }, { -8675, 10, -4 }, { -15296, 10, -4 }, { -3207, 10, -4 }, { -10981, 10, -4 }, { 13455, 10, -4 }, { -16448, 10, -4 }, { -436, 10, -3 }, { -6542, 10, -4 }, { -12188, 10, -4 }, { 21885, 10, -4 }, { -566, 10, -4 }, { 18622, 10, -4 }, { 10303, 10, -4 }, { -10095, 10, -4 }, { 3504, 10, -3 }, { -20908, 10, -4 }, { 11642, 10, -4 }, { 39243, 10, -4 }, { -8757, 10, -4 }, { 2112, 10, -4 }, { -2247, 10, -4 }, { -17533, 10, -4 }, { -19615, 10, -4 }, { 1872, 10, -4 }, { -21604, 10, -4 }, { -297, 10, -4 }, { 18695, 10, -4 }, { 5404, 10, -4 }, { 12685, 10, -4 }, { -18821, 10, -4 }, { 4181, 10, -3 }, { 20061, 10, -4 }, { -16176, 10, -4 }, { 49413, 10, -4 }, { 3152, 10, -4 }, { 27842, 10, -4 }, { 19409, 10, -4 }, { -14694, 10, -4 }, { -31818, 10, -4 } }, z { { 12089, 10, -4 }, { 9831, 10, -4 }, { 6512, 10, -4 }, { -3048, 10, -4 }, { -2128, 10, -4 }, { 16398, 10, -4 }, { -12784, 10, -4 }, { -9799, 10, -4 }, { -13124, 10, -4 }, { -903, 10, -3 }, { 2786, 10, -4 }, { -17035, 10, -4 }, { -1412, 10, -4 }, { 142, 10, -4 }, { 6594, 10, -4 }, { -13226, 10, -4 }, { 3548, 10, -4 }, { 255, 10, -3 }, { -938, 10, -3 }, { 276, 10, -4 }, { 12772, 10, -4 }, { -4941, 10, -4 }, { 7999, 10, -4 }, { -6027, 10, -4 }, { 201, 10, -4 }, { -2436, 10, -4 }, { 6879, 10, -4 }, { 10505, 10, -4 }, { 5288, 10, -4 }, { -22714, 10, -4 }, { -15041, 10, -4 }, { 9144, 10, -4 }, { -26327, 10, -4 }, { 15863, 10, -4 }, { -19995, 10, -4 }, { -19562, 10, -4 }, { -7481, 10, -4 }, { 21004, 10, -4 }, { 12356, 10, -4 }, { -13301, 10, -4 }, { -6439, 10, -4 }, { 16506, 10, -4 }, { 9991, 10, -4 }, { 7236, 10, -4 }, { -16458, 10, -4 }, { -15074, 10, -4 }, { -14406, 10, -4 }, { -12969, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0404612700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1110787, 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 { 55825, 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 { "100830 39 18410291381279116104", "10165383 225 16702025262534193743", "10369192 42 16702306766773789933", "105312 117 16845283913465974612", "10670039 82 18413384337442135744", "11101153 10 18338234972082767860", "11578080 2 17058953064822197327", "11796584 16 10737286823228961128", "12104220 1 18335135422933919811", "12107183 9 17759234099064182946", "12107698 1 18341328984933901192", "12596602 18 17894628166939946128", "14251764 18 17967811678887596342", "14849402 71 18189902088216802860", "14856354 85 18200030775803454095", "15163728 17 17702953504641523188", "15183329 4 11095889245929368446", "15338160 23 18202008694701341753", "15419008 145 18261941970173313312", "16993438 75 17097756977608857276", "17844677 252 18337958883332598134", "18603816 31 12324517709592712376", "19377110 9 18333448733821799738", "21315759 40 17821725044798449462", "21796203 349 17832733501303563131", "22956985 138 17470453293274143939", "249057 25 18113623395850708500", "249057 3 9367348141311277123", "283562 15 18409163291081682539", "392239 28 18335996345234089753", "4015057 19 13912613804987389143", "4144715 1 18339369556856536186", "4197921 191 18260269681326893860", "5104073 3 17822855260382358608", "550186 72 18410575080384975272", "57527585 21 16771253679899773961", "57816373 69 7997153205514059324", "6376802 137 18043827578841185475", "7808743 9 18198623242047951161", "9849439 229 17695640545706283609", "9996256 80 18407757041273566090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55429, 10, -2 }, { 1796, 10, -2 }, { 356, 10, -2 }, { 132, 10, -2 }, { 2765, 10, -2 }, { 311, 10, -2 }, { -1, 10, -1 }, { -41, 10, -2 }, { 336, 10, -2 }, { -602, 10, -2 }, { 67, 10, -2 }, { -54, 10, -2 }, { 26, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1202852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2985, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 58, 90, 15, 73, 11, 45, 54, 40, 41, 68, 85, 66, 60, 86, 26, 39, 34, 8, 20, 62, 82, 91, 44, 74, 46, 67, 21, 22, 23, 37, 83, 18, 9, 81, 55, 56, 4, 84, 30, 87, 71, 38, 89, 28, 52, 25, 49, 31, 53, 75, 14, 7, 80, 64, 35, 65, 48, 32, 24, 79, 77, 16, 72, 36, 10, 69, 33, 19, 50, 76, 57, 61, 5, 88, 42, 59, 78, 43, 29, 47, 13, 12, 27, 2, 6, 70, 17, 3, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.09", "14 0.12", "15 -0.15", "16 -0.15", "17 0.63", "18 0.54", "19 -0.15", "2 -0.57", "20 0.12", "21 0.16", "22 0.1", "23 -0.15", "24 -0.15", "25 0.63", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "47 0.37", "48 0.37", "5 -0.55", "6 -0.62", "7 -0.9", "8 -0.8", "9 0.44" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "6 10 11 12 13 15 16 rings", "6 20 22 23 26 28 29 rings", "6 6 14 19 21 24 27 rings" } } }, count { heavy-atom 29, 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 4 } } }