PC-Compounds ::= { { id { id cid 70861329 }, 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 }, element { o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 16, 18, 22, 27, 31, 12, 15, 16, 17, 22, 46, 18, 25, 50, 20, 31, 53, 28, 29, 58, 27, 61, 62, 13, 18, 36, 14, 37, 38, 15, 39, 40, 41, 42, 17, 19, 43, 21, 44, 45, 22, 23, 47, 27, 48, 49, 24, 51, 52, 26, 28, 54, 55, 56, 29, 30, 57, 32, 33, 59, 35, 34, 60, 34, 63, 64, 65, 66, 67 }, order { double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 18, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 16, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 9, top 22, bottom 23, below 47, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -11143, 10, -4 }, { -37421, 10, -4 }, { 25891, 10, -4 }, { 15365, 10, -4 }, { 50621, 10, -4 }, { -21456, 10, -4 }, { 12029, 10, -4 }, { -49261, 10, -4 }, { 44526, 10, -4 }, { -7674, 10, -4 }, { 34438, 10, -4 }, { -34798, 10, -4 }, { -42455, 10, -4 }, { -35729, 10, -4 }, { -21129, 10, -4 }, { -10481, 10, -4 }, { 2836, 10, -4 }, { -40541, 10, -4 }, { 6271, 10, -4 }, { 30662, 10, -4 }, { 19375, 10, -4 }, { 22941, 10, -4 }, { 25067, 10, -4 }, { 10596, 10, -4 }, { -55963, 10, -4 }, { -692, 10, -4 }, { 2259, 10, -3 }, { 5982, 10, -4 }, { -12027, 10, -4 }, { -2359, 10, -4 }, { 53353, 10, -4 }, { -24997, 10, -4 }, { -15274, 10, -4 }, { -26405, 10, -4 }, { 67262, 10, -4 }, { -34206, 10, -4 }, { -4105, 10, -3 }, { -53204, 10, -4 }, { -37127, 10, -4 }, { -39801, 10, -4 }, { -15853, 10, -4 }, { -1596, 10, -3 }, { 2941, 10, -4 }, { 6941, 10, -4 }, { -1851, 10, -4 }, { 10667, 10, -4 }, { 29866, 10, -4 }, { 27762, 10, -4 }, { 18928, 10, -4 }, { -51352, 10, -4 }, { 31013, 10, -4 }, { 26155, 10, -4 }, { 47802, 10, -4 }, { -51605, 10, -4 }, { -66516, 10, -4 }, { -55057, 10, -4 }, { 11176, 10, -4 }, { -13698, 10, -4 }, { 6196, 10, -4 }, { -33667, 10, -4 }, { 40223, 10, -4 }, { 37805, 10, -4 }, { -16623, 10, -4 }, { -36342, 10, -4 }, { 66967, 10, -4 }, { 73511, 10, -4 }, { 716, 10, -2 } }, y { { -2631, 10, -4 }, { -26068, 10, -4 }, { 674, 10, -4 }, { -52058, 10, -4 }, { -3814, 10, -4 }, { -8992, 10, -4 }, { -1456, 10, -4 }, { -827, 10, -3 }, { 12927, 10, -4 }, { 31882, 10, -4 }, { -48759, 10, -4 }, { -4304, 10, -4 }, { -4196, 10, -4 }, { -15251, 10, -4 }, { -14231, 10, -4 }, { -7083, 10, -4 }, { -10987, 10, -4 }, { -14191, 10, -4 }, { -25353, 10, -4 }, { 14037, 10, -4 }, { -30179, 10, -4 }, { 3689, 10, -4 }, { 28075, 10, -4 }, { 29427, 10, -4 }, { -15583, 10, -4 }, { 29264, 10, -4 }, { -44685, 10, -4 }, { 3105, 10, -3 }, { 30822, 10, -4 }, { 27936, 10, -4 }, { 4053, 10, -4 }, { 3112, 10, -3 }, { 28217, 10, -4 }, { 29786, 10, -4 }, { 513, 10, -3 }, { 5561, 10, -4 }, { 5362, 10, -4 }, { -5897, 10, -4 }, { -14069, 10, -4 }, { -25012, 10, -4 }, { -6984, 10, -4 }, { -23848, 10, -4 }, { -978, 10, -3 }, { -2634, 10, -3 }, { -32058, 10, -4 }, { 1427, 10, -4 }, { 11562, 10, -4 }, { -2416, 10, -3 }, { -29058, 10, -4 }, { 1632, 10, -4 }, { 35457, 10, -4 }, { 30693, 10, -4 }, { 18571, 10, -4 }, { -25516, 10, -4 }, { -165, 10, -2 }, { -9866, 10, -4 }, { 31677, 10, -4 }, { 33089, 10, -4 }, { 26679, 10, -4 }, { 32351, 10, -4 }, { -42508, 10, -4 }, { -58259, 10, -4 }, { 27186, 10, -4 }, { 30023, 10, -4 }, { 4234, 10, -4 }, { -2894, 10, -4 }, { 14781, 10, -4 } }, z { { -14606, 10, -4 }, { -7847, 10, -4 }, { 15784, 10, -4 }, { -4457, 10, -4 }, { -1509, 10, -3 }, { 5114, 10, -4 }, { -2747, 10, -4 }, { -17067, 10, -4 }, { -96, 10, -4 }, { -17727, 10, -4 }, { 7932, 10, -4 }, { 1605, 10, -4 }, { 14783, 10, -4 }, { 22886, 10, -4 }, { 18745, 10, -4 }, { -3135, 10, -4 }, { 2761, 10, -4 }, { -8091, 10, -4 }, { -987, 10, -4 }, { -3868, 10, -4 }, { 5257, 10, -4 }, { 4238, 10, -4 }, { -1295, 10, -4 }, { -5363, 10, -4 }, { -27575, 10, -4 }, { 33, 10, -2 }, { 2185, 10, -4 }, { -18223, 10, -4 }, { -4709, 10, -4 }, { 17227, 10, -4 }, { -6062, 10, -4 }, { 536, 10, -4 }, { 22615, 10, -4 }, { 1438, 10, -3 }, { -406, 10, -4 }, { -3036, 10, -4 }, { 19929, 10, -4 }, { 13635, 10, -4 }, { 33668, 10, -4 }, { 2, 10, 0 }, { 25043, 10, -4 }, { 19183, 10, -4 }, { 13619, 10, -4 }, { -11908, 10, -4 }, { 2087, 10, -4 }, { -12399, 10, -4 }, { -1453, 10, -3 }, { 1578, 10, -4 }, { 16157, 10, -4 }, { -16208, 10, -4 }, { -6836, 10, -4 }, { 931, 10, -3 }, { 7695, 10, -4 }, { -2888, 10, -3 }, { -2489, 10, -3 }, { -36841, 10, -4 }, { -27684, 10, -4 }, { -25751, 10, -4 }, { 23799, 10, -4 }, { -5866, 10, -4 }, { 13454, 10, -4 }, { 6773, 10, -4 }, { 33349, 10, -4 }, { 18777, 10, -4 }, { 1049, 10, -3 }, { -4424, 10, -4 }, { -3161, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0439421100000001" }, { 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 { 683325, 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 { 71142, 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 { "10190108 129 18120969206685821146", "10930396 42 17909515649576560072", "11513181 2 18200032820181149351", "12422481 6 18053703288801773129", "13140716 1 18122923180761524219", "13911987 19 18262801916065122678", "14068700 675 18200870776806403252", "15815584 197 18337687389554259878", "20764821 26 18121780517597617294", "283562 15 18413108372839777144", "3027735 51 18409732837545298776", "460360 51 17751646442562015794", "469060 322 18115607996816486088", "484989 97 17902228154858131103", "57527358 35 14933023074093951933", "57527585 103 17822868467881820715", "70251023 43 18194669390077492259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66105, 10, -2 }, { 999, 10, -2 }, { 618, 10, -2 }, { 2, 10, 0 }, { 579, 10, -2 }, { 431, 10, -2 }, { 11, 10, -2 }, { 413, 10, -2 }, { 317, 10, -2 }, { 25, 10, -1 }, { -38, 10, -2 }, { -282, 10, -2 }, { -34, 10, -2 }, { -172, 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 { 1391759, 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 { 3715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 43, 56, 5, 50, 9, 35, 66, 86, 48, 32, 18, 73, 90, 78, 60, 46, 81, 88, 69, 75, 67, 44, 20, 33, 30, 42, 70, 89, 58, 79, 54, 34, 47, 39, 64, 27, 63, 25, 77, 71, 49, 13, 80, 59, 40, 22, 83, 53, 12, 52, 84, 23, 74, 11, 37, 57, 41, 55, 87, 17, 10, 31, 19, 36, 82, 26, 15, 38, 28, 76, 85, 51, 21, 62, 16, 2, 68, 45, 8, 6, 3, 29, 65, 7, 14, 24, 61, 4, 72 } } } } }, 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 { "42", "1 -0.57", "10 0.03", "11 -0.8", "12 0.36", "15 0.3", "16 0.57", "17 0.36", "18 0.57", "2 -0.57", "20 0.36", "21 0.06", "22 0.57", "23 0.18", "24 -0.18", "25 0.3", "27 0.57", "28 -0.3", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.57", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.06", "4 -0.57", "46 0.37", "5 -0.57", "50 0.37", "53 0.37", "57 0.15", "58 0.27", "59 0.15", "6 -0.66", "60 0.15", "61 0.37", "62 0.37", "63 0.15", "64 0.15", "7 -0.73", "8 -0.73", "9 -0.73" } }, { 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 { 15, 10, 0 } }, { 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 { "14", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 10 24 26 28 29 rings", "5 6 12 13 14 15 rings", "6 26 29 30 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }