PC-Compounds ::= { { id { id cid 60156649 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 8, 9, 11, 23, 20, 24, 21, 25, 18, 19, 20, 21, 13, 14, 19, 18, 39, 13, 15, 16, 32, 33, 34, 17, 18, 35, 20, 21, 36, 17, 37, 38, 22, 40, 41, 42, 26, 27, 43, 44, 45, 46, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52, 31, 53, 54, 55 }, order { double, double, single, single, single, single, single, single, double, double, double, double, single, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 15, bottom 16, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 17, bottom 18, below 35, 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 }, conformers { { x { { -34212, 10, -4 }, { 55516, 10, -4 }, { 26122, 10, -4 }, { -4816, 10, -4 }, { 4955, 10, -4 }, { 49201, 10, -4 }, { 32586, 10, -4 }, { -30118, 10, -4 }, { -44222, 10, -4 }, { 7432, 10, -4 }, { -20367, 10, -4 }, { 30496, 10, -4 }, { 18383, 10, -4 }, { 267, 10, -3 }, { 40411, 10, -4 }, { 26251, 10, -4 }, { 1366, 10, -3 }, { -747, 10, -3 }, { 1551, 10, -4 }, { 4868, 10, -3 }, { 32795, 10, -4 }, { -9576, 10, -4 }, { -40063, 10, -4 }, { 63861, 10, -4 }, { 18353, 10, -4 }, { -49124, 10, -4 }, { -35599, 10, -4 }, { -53723, 10, -4 }, { -40197, 10, -4 }, { -4926, 10, -3 }, { -54176, 10, -4 }, { 3516, 10, -3 }, { 13988, 10, -4 }, { 21501, 10, -4 }, { -1724, 10, -4 }, { 47702, 10, -4 }, { 3373, 10, -3 }, { 11288, 10, -4 }, { -21549, 10, -4 }, { -13264, 10, -4 }, { -5885, 10, -4 }, { -17923, 10, -4 }, { 68708, 10, -4 }, { 71587, 10, -4 }, { 57824, 10, -4 }, { 12674, 10, -4 }, { 11323, 10, -4 }, { 24967, 10, -4 }, { -52672, 10, -4 }, { -2851, 10, -3 }, { -6078, 10, -3 }, { -3665, 10, -3 }, { -63246, 10, -4 }, { -46623, 10, -4 }, { -56441, 10, -4 } }, y { { -19412, 10, -4 }, { 11434, 10, -4 }, { -20652, 10, -4 }, { -13981, 10, -4 }, { 29387, 10, -4 }, { 14602, 10, -4 }, { -3631, 10, -4 }, { -27965, 10, -4 }, { -23906, 10, -4 }, { 6269, 10, -4 }, { -14092, 10, -4 }, { -1759, 10, -4 }, { 6116, 10, -4 }, { -6809, 10, -4 }, { -421, 10, -3 }, { -14722, 10, -4 }, { -16948, 10, -4 }, { -11925, 10, -4 }, { 18495, 10, -4 }, { 8326, 10, -4 }, { -9152, 10, -4 }, { 18017, 10, -4 }, { -4179, 10, -4 }, { 23039, 10, -4 }, { -26425, 10, -4 }, { 3627, 10, -4 }, { 51, 10, -4 }, { 15662, 10, -4 }, { 12087, 10, -4 }, { 19893, 10, -4 }, { 32763, 10, -4 }, { 4035, 10, -4 }, { 222, 10, -3 }, { 16372, 10, -4 }, { -5699, 10, -4 }, { -12056, 10, -4 }, { -22429, 10, -4 }, { -26499, 10, -4 }, { -12577, 10, -4 }, { 2817, 10, -3 }, { 1408, 10, -3 }, { 12035, 10, -4 }, { 24371, 10, -4 }, { 21662, 10, -4 }, { 31905, 10, -4 }, { -34792, 10, -4 }, { -191, 10, -2 }, { -30204, 10, -4 }, { 568, 10, -4 }, { -5851, 10, -4 }, { 21659, 10, -4 }, { 15274, 10, -4 }, { 31042, 10, -4 }, { 37361, 10, -4 }, { 39988, 10, -4 } }, z { { -4792, 10, -4 }, { -5605, 10, -4 }, { 12479, 10, -4 }, { 4287, 10, -4 }, { -11223, 10, -4 }, { 16316, 10, -4 }, { 26598, 10, -4 }, { 618, 10, -3 }, { -14273, 10, -4 }, { -12482, 10, -4 }, { -13308, 10, -4 }, { -787, 10, -3 }, { -2695, 10, -4 }, { -17281, 10, -4 }, { 3499, 10, -4 }, { -14207, 10, -4 }, { -18223, 10, -4 }, { -7503, 10, -4 }, { -15911, 10, -4 }, { 5826, 10, -4 }, { 1568, 10, -3 }, { -26094, 10, -4 }, { 1998, 10, -4 }, { -4856, 10, -4 }, { 23025, 10, -4 }, { -5181, 10, -4 }, { 14518, 10, -4 }, { 162, 10, -4 }, { 1986, 10, -3 }, { 12683, 10, -4 }, { 18394, 10, -4 }, { -15945, 10, -4 }, { 6518, 10, -4 }, { -411, 10, -4 }, { -27221, 10, -4 }, { 1024, 10, -4 }, { -15858, 10, -4 }, { -22846, 10, -4 }, { -23408, 10, -4 }, { -2787, 10, -3 }, { -35596, 10, -4 }, { -22403, 10, -4 }, { -14564, 10, -4 }, { 2769, 10, -4 }, { -2699, 10, -4 }, { 1887, 10, -3 }, { 27106, 10, -4 }, { 30875, 10, -4 }, { -14981, 10, -4 }, { 20254, 10, -4 }, { -5526, 10, -4 }, { 29626, 10, -4 }, { 24273, 10, -4 }, { 24858, 10, -4 }, { 10479, 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 "0395EAE900000001" }, { 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 { 548386, 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 { 50777, 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 { "10674148 151 18341619252969722484", "10906281 52 18042703843718711164", "11578080 2 17703525315054453855", "12422481 6 18115865204995417565", "12553582 1 17676212359409409022", "12596602 18 18409448106978213651", "12633257 1 18338509755600138553", "13583140 156 17822584875765547683", "13965767 371 18265338309228732135", "14068700 675 17756420826761057595", "14251751 18 12251901499186245896", "14251764 30 11963975701205235265", "14341114 328 18187640349610644382", "14347329 18 17417816118975522986", "14765038 42 18186811300405196596", "14790565 3 17897169233202385700", "14840074 17 18040719160035906188", "14951699 99 18412554201472831484", "15183329 4 13039194719098147300", "1601671 61 18343586265489807812", "17980427 23 18343024440870591813", "20511986 3 18409438172993105793", "20775438 99 10373856418104576464", "21033648 29 17489583480540706275", "2132832 1 18196925798527541695", "21421861 104 17822569392002510354", "22393880 68 15051440614002324303", "23559900 14 17488189188112037518", "23569914 2 16269069468979159216", "341906 21 17988635281681112483", "392239 28 17677037058266588608", "6086070 43 15841541951766205694", "7970288 3 11387242295867263153", "9849439 229 17913498939775617721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5849, 10, -1 }, { 1324, 10, -2 }, { 326, 10, -2 }, { 243, 10, -2 }, { 4, 10, -2 }, { 43, 10, -2 }, { -43, 10, -2 }, { 854, 10, -2 }, { -493, 10, -2 }, { 189, 10, -2 }, { -25, 10, -2 }, { -41, 10, -2 }, { 2, 10, -2 }, { -236, 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 { 120873, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3348, 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, 17, 110, 121, 100, 134, 36, 102, 82, 113, 91, 49, 135, 66, 103, 81, 77, 89, 101, 19, 87, 60, 54, 24, 34, 106, 55, 98, 51, 39, 80, 38, 57, 97, 85, 45, 122, 119, 117, 92, 83, 94, 128, 65, 93, 124, 8, 75, 107, 27, 133, 37, 62, 43, 52, 132, 105, 109, 69, 64, 78, 127, 131, 79, 46, 108, 130, 25, 11, 70, 86, 76, 114, 112, 23, 118, 61, 9, 126, 10, 42, 18, 129, 67, 20, 111, 58, 73, 59, 120, 41, 44, 88, 21, 48, 115, 6, 26, 14, 56, 99, 90, 13, 5, 84, 40, 28, 12, 123, 71, 3, 32, 15, 116, 7, 63, 33, 31, 74, 35, 95, 47, 50, 4, 30, 72, 125, 29, 96, 16, 2, 53, 68, 22, 104 } } } } }, 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 { "38", "1 1.45", "10 -0.66", "11 -0.79", "12 0.14", "13 0.3", "14 0.5", "15 0.12", "16 -0.29", "17 -0.29", "18 0.75", "19 0.57", "2 -0.43", "20 0.66", "21 0.66", "22 0.06", "23 -0.01", "24 0.28", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.14", "31 0.14", "37 0.15", "38 0.15", "39 0.42", "4 -0.57", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.57", "8 -0.65", "9 -0.65" } }, { 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 { 108, 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 { "10", "1 11 donor", "1 15 anion", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 10 12 13 14 16 17 rings", "6 23 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }