PC-Compounds ::= { { id { id cid 44422901 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 12, 13, 14, 15, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 9, 11, 14, 16, 10, 11, 15, 17, 28, 30, 29, 31, 24, 54, 25, 55, 26, 56, 27, 57, 32, 33, 34, 35, 64, 65, 40, 41, 30, 34, 36, 31, 35, 37, 34, 40, 60, 35, 41, 61, 26, 28, 42, 27, 29, 43, 30, 44, 31, 45, 32, 46, 33, 47, 48, 49, 50, 51, 52, 53, 38, 58, 39, 59, 40, 62, 41, 63 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 5, top 28, bottom 26, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 27, bottom 29, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 7, top 24, bottom 30, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 31, bottom 25, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 32, bottom 24, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 25, bottom 33, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 3, top 26, bottom 20, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 21, bottom 27, below 49, 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 }, conformers { { x { { 38253, 10, -4 }, { 38891, 10, -4 }, { -132, 10, -3 }, { -8146, 10, -4 }, { -15334, 10, -4 }, { -2352, 10, -4 }, { -11071, 10, -4 }, { -20501, 10, -4 }, { 22453, 10, -4 }, { 24558, 10, -4 }, { 38592, 10, -4 }, { -19841, 10, -4 }, { -46723, 10, -4 }, { 41999, 10, -4 }, { 37833, 10, -4 }, { 46957, 10, -4 }, { 50781, 10, -4 }, { 1537, 10, -3 }, { -48879, 10, -4 }, { -899, 10, -4 }, { -26952, 10, -4 }, { -2295, 10, -4 }, { -47776, 10, -4 }, { -2005, 10, -4 }, { 378, 10, -4 }, { -2099, 10, -4 }, { -12398, 10, -4 }, { 3306, 10, -4 }, { 4266, 10, -4 }, { -63, 10, -2 }, { -18866, 10, -4 }, { 18514, 10, -4 }, { 12595, 10, -4 }, { -8521, 10, -4 }, { -40859, 10, -4 }, { 11816, 10, -4 }, { -2112, 10, -3 }, { 1762, 10, -3 }, { -27845, 10, -4 }, { 10324, 10, -4 }, { -42402, 10, -4 }, { 3777, 10, -4 }, { 792, 10, -3 }, { 7966, 10, -4 }, { -9997, 10, -4 }, { -834, 10, -4 }, { 9546, 10, -4 }, { -17224, 10, -4 }, { -24915, 10, -4 }, { 22364, 10, -4 }, { 23037, 10, -4 }, { 14603, 10, -4 }, { 7394, 10, -4 }, { -14823, 10, -4 }, { 6047, 10, -4 }, { -11064, 10, -4 }, { -28795, 10, -4 }, { 17304, 10, -4 }, { -10483, 10, -4 }, { -7595, 10, -4 }, { -57777, 10, -4 }, { 27539, 10, -4 }, { -22956, 10, -4 }, { 36831, 10, -4 }, { 45894, 10, -4 } }, y { { -6, 10, -2 }, { 21735, 10, -4 }, { -13033, 10, -4 }, { 33122, 10, -4 }, { -32214, 10, -4 }, { 3513, 10, -3 }, { -47233, 10, -4 }, { 14802, 10, -4 }, { -4071, 10, -4 }, { 17985, 10, -4 }, { 14927, 10, -4 }, { -31306, 10, -4 }, { 22484, 10, -4 }, { 73, 10, -4 }, { 37551, 10, -4 }, { -9662, 10, -4 }, { 179, 10, -2 }, { -18071, 10, -4 }, { -395, 10, -4 }, { -22392, 10, -4 }, { 19511, 10, -4 }, { -24709, 10, -4 }, { 11093, 10, -4 }, { -32699, 10, -4 }, { 2442, 10, -3 }, { -36681, 10, -4 }, { 17055, 10, -4 }, { -18442, 10, -4 }, { 30475, 10, -4 }, { -23739, 10, -4 }, { 26458, 10, -4 }, { -17672, 10, -4 }, { 21105, 10, -4 }, { -26491, 10, -4 }, { 18056, 10, -4 }, { -17061, 10, -4 }, { 14215, 10, -4 }, { -15429, 10, -4 }, { 7607, 10, -4 }, { -19445, 10, -4 }, { 5643, 10, -4 }, { -39489, 10, -4 }, { 1801, 10, -3 }, { -39778, 10, -4 }, { 7361, 10, -4 }, { -12068, 10, -4 }, { 39993, 10, -4 }, { -22844, 10, -4 }, { 34088, 10, -4 }, { -22049, 10, -4 }, { -23001, 10, -4 }, { 25661, 10, -4 }, { 11708, 10, -4 }, { -29188, 10, -4 }, { 39741, 10, -4 }, { -486, 10, -2 }, { 10775, 10, -4 }, { -14, 10, -1 }, { 15555, 10, -4 }, { -27581, 10, -4 }, { 9926, 10, -4 }, { -11198, 10, -4 }, { 3614, 10, -4 }, { 6013, 10, -4 }, { 42357, 10, -4 } }, z { { -21331, 10, -4 }, { -2187, 10, -4 }, { -8975, 10, -4 }, { -845, 10, -4 }, { -27237, 10, -4 }, { 28504, 10, -4 }, { -4744, 10, -4 }, { 27397, 10, -4 }, { -21242, 10, -4 }, { 4326, 10, -4 }, { -16848, 10, -4 }, { 22826, 10, -4 }, { 8504, 10, -4 }, { -37054, 10, -4 }, { -5424, 10, -4 }, { -13124, 10, -4 }, { 6138, 10, -4 }, { 49462, 10, -4 }, { -31449, 10, -4 }, { 12448, 10, -4 }, { -3587, 10, -4 }, { 36073, 10, -4 }, { -11395, 10, -4 }, { -22159, 10, -4 }, { 19471, 10, -4 }, { -7546, 10, -4 }, { 16045, 10, -4 }, { -21545, 10, -4 }, { 6053, 10, -4 }, { -789, 10, -4 }, { 6021, 10, -4 }, { -21735, 10, -4 }, { -2593, 10, -4 }, { 23647, 10, -4 }, { -1394, 10, -4 }, { 14256, 10, -4 }, { -15046, 10, -4 }, { 26163, 10, -4 }, { -24493, 10, -4 }, { 38359, 10, -4 }, { -22952, 10, -4 }, { -28488, 10, -4 }, { 24113, 10, -4 }, { -4484, 10, -4 }, { 11533, 10, -4 }, { -29434, 10, -4 }, { 7331, 10, -4 }, { -374, 10, -4 }, { 11069, 10, -4 }, { -31008, 10, -4 }, { -13335, 10, -4 }, { -12353, 10, -4 }, { -4498, 10, -4 }, { -36465, 10, -4 }, { 30167, 10, -4 }, { 4882, 10, -4 }, { 2431, 10, -3 }, { 5474, 10, -4 }, { -16378, 10, -4 }, { 44254, 10, -4 }, { -10019, 10, -4 }, { 27176, 10, -4 }, { -33293, 10, -4 }, { -42905, 10, -4 }, { -8278, 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 "02A5D6F500000001" }, { 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 { 642303, 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 { 121876, 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 { "12156800 1 17833795611627059865", "12788726 201 16606277882758580289", "133893 2 17317617478423815800", "14017578 113 17902752502115274751", "15775530 1 17621311768408898569", "18603816 31 14543444106283532532", "20764821 26 18058468615187950660", "27425 322 17896031212423450445", "35225 105 17970938710804067274", "66674814 147 18272649047740974044" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73176, 10, -2 }, { 736, 10, -2 }, { 56, 10, -1 }, { 465, 10, -2 }, { 95, 10, -2 }, { 192, 10, -2 }, { 316, 10, -2 }, { -606, 10, -2 }, { -616, 10, -2 }, { -19, 10, -2 }, { 152, 10, -2 }, { -123, 10, -2 }, { 332, 10, -2 }, { -108, 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 { 1523023, 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 { 4175, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 66, 79, 52, 94, 24, 2, 85, 18, 110, 107, 10, 84, 36, 76, 93, 8, 71, 21, 19, 6, 58, 17, 37, 82, 60, 31, 4, 99, 68, 42, 89, 23, 69, 38, 26, 28, 7, 77, 64, 75, 51, 63, 104, 22, 109, 96, 55, 5, 34, 80, 95, 3, 56, 74, 40, 46, 70, 33, 25, 35, 108, 83, 12, 16, 62, 47, 81, 86, 32, 30, 101, 14, 45, 67, 59, 92, 65, 29, 13, 103, 61, 105, 87, 97, 43, 20, 106, 48, 91, 49, 98, 90, 27, 11, 88, 41, 50, 100, 44, 53, 57, 78, 73, 15, 54, 39, 9, 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 { "53", "1 1.51", "10 -0.55", "11 -0.54", "12 -0.57", "13 -0.57", "14 -0.77", "15 -0.77", "16 -0.7", "17 -0.7", "18 -0.57", "19 -0.57", "2 1.51", "20 -0.47", "21 -0.47", "22 -0.49", "23 -0.49", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.58", "31 0.58", "32 0.28", "33 0.28", "34 0.69", "35 0.69", "36 -0.04", "37 -0.04", "38 -0.14", "39 -0.14", "4 -0.56", "40 0.62", "41 0.62", "5 -0.68", "54 0.4", "55 0.4", "56 0.4", "57 0.4", "58 0.15", "59 0.15", "6 -0.68", "60 0.37", "61 0.37", "62 0.15", "63 0.15", "64 0.5", "65 0.5", "7 -0.68", "8 -0.68", "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 { 12, 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 { "24", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 22 donor", "1 23 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "5 3 24 26 28 30 rings", "5 4 25 27 29 31 rings", "6 20 22 34 36 38 40 rings", "6 21 23 35 37 39 41 rings" } } }, count { heavy-atom 41, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }