PC-Compounds ::= { { id { id cid 11409972 }, 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, 64, 65, 66, 67, 68 }, element { f, f, f, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 37, 38, 38, 38 }, aid2 { 25, 25, 25, 27, 33, 34, 13, 14, 17, 15, 16, 18, 26, 27, 57, 27, 28, 58, 34, 37, 36, 38, 64, 36, 37, 15, 39, 40, 16, 41, 42, 43, 44, 45, 46, 19, 47, 48, 20, 49, 50, 21, 22, 51, 52, 53, 23, 25, 24, 54, 26, 55, 26, 56, 29, 30, 31, 59, 32, 60, 33, 61, 33, 62, 35, 36, 63, 65, 66, 67, 68 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 64, 65, 66, 67, 68 }, conformers { { x { { -6228, 10, -3 }, { -4924, 10, -3 }, { -62526, 10, -4 }, { 4706, 10, -4 }, { 69315, 10, -4 }, { -63222, 10, -4 }, { -75639, 10, -4 }, { -6738, 10, -4 }, { 16355, 10, -4 }, { 68416, 10, -4 }, { 107973, 10, -4 }, { 87829, 10, -4 }, { -59604, 10, -4 }, { -7711, 10, -3 }, { -61745, 10, -4 }, { -79257, 10, -4 }, { -61204, 10, -4 }, { -77672, 10, -4 }, { -46828, 10, -4 }, { -74971, 10, -4 }, { -43593, 10, -4 }, { -36877, 10, -4 }, { -30196, 10, -4 }, { -23481, 10, -4 }, { -54188, 10, -4 }, { -2014, 10, -3 }, { 4825, 10, -4 }, { 29867, 10, -4 }, { 39916, 10, -4 }, { 3276, 10, -3 }, { 53236, 10, -4 }, { 46081, 10, -4 }, { 56319, 10, -4 }, { 75704, 10, -4 }, { 88814, 10, -4 }, { 94452, 10, -4 }, { 75036, 10, -4 }, { 114906, 10, -4 }, { -49075, 10, -4 }, { -65563, 10, -4 }, { -84118, 10, -4 }, { -79483, 10, -4 }, { -54733, 10, -4 }, { -59195, 10, -4 }, { -73383, 10, -4 }, { -89833, 10, -4 }, { -68224, 10, -4 }, { -63607, 10, -4 }, { -88121, 10, -4 }, { -71408, 10, -4 }, { -7869, 10, -3 }, { -64291, 10, -4 }, { -80105, 10, -4 }, { -39236, 10, -4 }, { -27511, 10, -4 }, { -16301, 10, -4 }, { -509, 10, -3 }, { 1491, 10, -3 }, { 37625, 10, -4 }, { 25449, 10, -4 }, { 6116, 10, -3 }, { 48421, 10, -4 }, { 94265, 10, -4 }, { 112027, 10, -4 }, { 69478, 10, -4 }, { 110133, 10, -4 }, { 115339, 10, -4 }, { 125198, 10, -4 } }, y { { -19338, 10, -4 }, { -36645, 10, -4 }, { -33929, 10, -4 }, { -3721, 10, -4 }, { -7371, 10, -4 }, { 8297, 10, -4 }, { 32664, 10, -4 }, { -18642, 10, -4 }, { -18806, 10, -4 }, { 7982, 10, -4 }, { 18338, 10, -4 }, { 21136, 10, -4 }, { 1421, 10, -3 }, { 11587, 10, -4 }, { 29385, 10, -4 }, { 26761, 10, -4 }, { -6178, 10, -4 }, { 47137, 10, -4 }, { -9608, 10, -4 }, { 53198, 10, -4 }, { -19596, 10, -4 }, { -259, 10, -3 }, { -22613, 10, -4 }, { -561, 10, -3 }, { -27217, 10, -4 }, { -15621, 10, -4 }, { -12762, 10, -4 }, { -15885, 10, -4 }, { -2303, 10, -3 }, { -5942, 10, -4 }, { -20151, 10, -4 }, { -3064, 10, -4 }, { -10168, 10, -4 }, { 224, 10, -3 }, { 5216, 10, -4 }, { 14886, 10, -4 }, { 17258, 10, -4 }, { 28191, 10, -4 }, { 12586, 10, -4 }, { 9765, 10, -4 }, { 6948, 10, -4 }, { 7686, 10, -4 }, { 34054, 10, -4 }, { 3293, 10, -3 }, { 31245, 10, -4 }, { 28716, 10, -4 }, { -10725, 10, -4 }, { -10352, 10, -4 }, { 49266, 10, -4 }, { 52064, 10, -4 }, { 63504, 10, -4 }, { 53669, 10, -4 }, { 47696, 10, -4 }, { 513, 10, -3 }, { -30404, 10, -4 }, { 219, 10, -4 }, { -26053, 10, -4 }, { -26203, 10, -4 }, { -30826, 10, -4 }, { -2, 10, -4 }, { -25736, 10, -4 }, { 4715, 10, -4 }, { 282, 10, -4 }, { 15264, 10, -4 }, { 22115, 10, -4 }, { 38002, 10, -4 }, { 25417, 10, -4 }, { 29145, 10, -4 } }, z { { 18486, 10, -4 }, { 19362, 10, -4 }, { 2364, 10, -4 }, { -12205, 10, -4 }, { -10496, 10, -4 }, { -851, 10, -3 }, { 865, 10, -4 }, { 1772, 10, -4 }, { 1347, 10, -4 }, { 6859, 10, -4 }, { 22, 10, -4 }, { 12409, 10, -4 }, { 4431, 10, -4 }, { -11947, 10, -4 }, { 4285, 10, -4 }, { -1208, 10, -3 }, { -8349, 10, -4 }, { 719, 10, -4 }, { -554, 10, -3 }, { 14387, 10, -4 }, { 3559, 10, -4 }, { -12233, 10, -4 }, { 6007, 10, -4 }, { -9787, 10, -4 }, { 10819, 10, -4 }, { -666, 10, -4 }, { -3912, 10, -4 }, { -167, 10, -3 }, { 4638, 10, -4 }, { -1087, 10, -3 }, { 1662, 10, -4 }, { -13846, 10, -4 }, { -7581, 10, -4 }, { -2841, 10, -4 }, { -5616, 10, -4 }, { 2453, 10, -4 }, { 14034, 10, -4 }, { 7668, 10, -4 }, { 6962, 10, -4 }, { 12527, 10, -4 }, { -4871, 10, -4 }, { -21919, 10, -4 }, { -2765, 10, -4 }, { 14326, 10, -4 }, { -20209, 10, -4 }, { -1423, 10, -3 }, { -1318, 10, -4 }, { -18221, 10, -4 }, { -1861, 10, -4 }, { -6822, 10, -4 }, { 14618, 10, -4 }, { 16718, 10, -4 }, { 22346, 10, -4 }, { -19507, 10, -4 }, { 13101, 10, -4 }, { -15376, 10, -4 }, { 8538, 10, -4 }, { 8174, 10, -4 }, { 11849, 10, -4 }, { -16143, 10, -4 }, { 6573, 10, -4 }, { -21067, 10, -4 }, { -13567, 10, -4 }, { -8753, 10, -4 }, { 21961, 10, -4 }, { 6759, 10, -4 }, { 18251, 10, -4 }, { 4067, 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 "00AE1A3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1182803, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60948, 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 { "10533779 47 15574985128216901056", "10625338 131 18260267482208900932", "10625338 86 18413672409361798291", "10835480 77 18409446972848637775", "11181472 205 18057326085220725438", "11578821 258 18411699933142639836", "11607047 74 9438529429779434562", "12133447 93 18336278885769008838", "13782708 43 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18273208713167831949", "6691757 9 15936690453697149498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7136, 10, -1 }, { 3931, 10, -2 }, { 513, 10, -2 }, { 134, 10, -2 }, { 6871, 10, -2 }, { 531, 10, -2 }, { 18, 10, -2 }, { 4398, 10, -2 }, { 43, 10, -1 }, { -1323, 10, -2 }, { 265, 10, -2 }, { -105, 10, -2 }, { -1, 10, -1 }, { 283, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1528366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3948, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 32, 49, 14, 46, 60, 26, 43, 56, 38, 12, 40, 48, 52, 18, 31, 5, 44, 61, 20, 53, 10, 13, 9, 39, 64, 45, 30, 57, 42, 16, 23, 47, 24, 50, 34, 63, 37, 41, 54, 15, 59, 2, 29, 33, 27, 51, 22, 19, 11, 55, 17, 62, 8, 58, 25, 7, 36, 28, 6, 35, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "49", "1 -0.34", "10 -0.62", "11 -0.87", "12 -0.62", "13 0.27", "14 0.27", "15 0.27", "16 0.27", "17 0.41", "18 0.27", "19 -0.14", "2 -0.34", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 1.16", "26 0.12", "27 0.69", "28 0.12", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.39", "35 -0.15", "36 0.41", "37 0.47", "38 0.37", "4 -0.57", "5 -0.17", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.37", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "65 0.15", "7 -0.81", "8 -0.55", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 11 cation", "1 11 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 8 donor", "1 9 donor", "3 10 12 37 cation", "6 10 12 34 35 36 37 rings", "6 19 21 22 23 24 26 rings", "6 28 29 30 31 32 33 rings", "6 6 7 13 14 15 16 rings" } } }, count { heavy-atom 38, 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 9 } } }