PC-Compounds ::= { { id { id cid 70024240 }, 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, 69, 70 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 17, 17, 19, 20, 21, 31, 14, 15, 18, 26, 27, 58, 23, 30, 26, 30, 10, 11, 12, 13, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 49, 50, 19, 51, 52, 53, 54, 21, 22, 25, 23, 55, 24, 25, 26, 56, 28, 29, 57, 32, 33, 59, 60, 61, 62, 63, 64, 65, 34, 66, 35, 67, 36, 68, 36, 69, 70 }, order { single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 27, above 6, top 28, bottom 29, below 57, 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, 68, 69, 70 }, conformers { { x { { -57554, 10, -4 }, { -72523, 10, -4 }, { -13277, 10, -4 }, { -8901, 10, -4 }, { -36285, 10, -4 }, { 31314, 10, -4 }, { 23809, 10, -4 }, { 3673, 10, -3 }, { -47069, 10, -4 }, { -46241, 10, -4 }, { -3664, 10, -3 }, { -44215, 10, -4 }, { -61297, 10, -4 }, { -46896, 10, -4 }, { -37395, 10, -4 }, { -4557, 10, -3 }, { -64001, 10, -4 }, { -36587, 10, -4 }, { -23088, 10, -4 }, { -3014, 10, -4 }, { -866, 10, -4 }, { 5324, 10, -4 }, { 15893, 10, -4 }, { 17961, 10, -4 }, { 9621, 10, -4 }, { 28614, 10, -4 }, { 4204, 10, -3 }, { 55149, 10, -4 }, { 38917, 10, -4 }, { 33796, 10, -4 }, { -5985, 10, -4 }, { 55421, 10, -4 }, { 66959, 10, -4 }, { 67503, 10, -4 }, { 79041, 10, -4 }, { 79313, 10, -4 }, { -36833, 10, -4 }, { -54289, 10, -4 }, { -37756, 10, -4 }, { -2655, 10, -3 }, { -51394, 10, -4 }, { -34224, 10, -4 }, { -68635, 10, -4 }, { -63649, 10, -4 }, { -45625, 10, -4 }, { -56795, 10, -4 }, { -46678, 10, -4 }, { -29155, 10, -4 }, { -37054, 10, -4 }, { -45675, 10, -4 }, { -38544, 10, -4 }, { -44591, 10, -4 }, { -23465, 10, -4 }, { -2063, 10, -3 }, { 362, 10, -3 }, { 11368, 10, -4 }, { 42678, 10, -4 }, { 28051, 10, -4 }, { 3806, 10, -3 }, { 29445, 10, -4 }, { 46803, 10, -4 }, { 40139, 10, -4 }, { -7325, 10, -4 }, { 3901, 10, -4 }, { -13304, 10, -4 }, { 46481, 10, -4 }, { 66883, 10, -4 }, { 67726, 10, -4 }, { 88239, 10, -4 }, { 88722, 10, -4 } }, y { { 33235, 10, -4 }, { 19794, 10, -4 }, { -33599, 10, -4 }, { -10265, 10, -4 }, { -16942, 10, -4 }, { 11732, 10, -4 }, { -23231, 10, -4 }, { -3189, 10, -4 }, { 10753, 10, -4 }, { 1395, 10, -4 }, { 596, 10, -3 }, { 2514, 10, -3 }, { 10774, 10, -4 }, { -13444, 10, -4 }, { -908, 10, -3 }, { 34925, 10, -4 }, { 21429, 10, -4 }, { -31256, 10, -4 }, { -3594, 10, -3 }, { -25123, 10, -4 }, { -13479, 10, -4 }, { -28293, 10, -4 }, { -20018, 10, -4 }, { -8287, 10, -4 }, { -5029, 10, -4 }, { -275, 10, -4 }, { 20459, 10, -4 }, { 15026, 10, -4 }, { 34524, 10, -4 }, { -14644, 10, -4 }, { 1864, 10, -4 }, { 7813, 10, -4 }, { 17233, 10, -4 }, { 2804, 10, -4 }, { 12226, 10, -4 }, { 5011, 10, -4 }, { 3238, 10, -4 }, { 3685, 10, -4 }, { 1134, 10, -3 }, { 828, 10, -3 }, { 27925, 10, -4 }, { 26025, 10, -4 }, { 12366, 10, -4 }, { 1111, 10, -4 }, { -19209, 10, -4 }, { -15952, 10, -4 }, { -11417, 10, -4 }, { -11418, 10, -4 }, { 34241, 10, -4 }, { 45159, 10, -4 }, { -36854, 10, -4 }, { -33828, 10, -4 }, { -4676, 10, -3 }, { -31325, 10, -4 }, { -37494, 10, -4 }, { 4172, 10, -4 }, { 2124, 10, -3 }, { 12321, 10, -4 }, { 34758, 10, -4 }, { 38159, 10, -4 }, { 41573, 10, -4 }, { -17289, 10, -4 }, { 10613, 10, -4 }, { 1574, 10, -4 }, { 2769, 10, -4 }, { 6063, 10, -4 }, { 2285, 10, -3 }, { -2773, 10, -4 }, { 13949, 10, -4 }, { 1122, 10, -4 } }, z { { 9455, 10, -4 }, { 19509, 10, -4 }, { -6232, 10, -4 }, { -20763, 10, -4 }, { -4397, 10, -4 }, { 1062, 10, -4 }, { 21897, 10, -4 }, { 18426, 10, -4 }, { -5307, 10, -4 }, { -17603, 10, -4 }, { 5082, 10, -4 }, { -9843, 10, -4 }, { 475, 10, -4 }, { -13906, 10, -4 }, { 794, 10, -3 }, { 1647, 10, -4 }, { 10799, 10, -4 }, { -1406, 10, -4 }, { 3786, 10, -4 }, { -2965, 10, -4 }, { -10254, 10, -4 }, { 7798, 10, -4 }, { 11515, 10, -4 }, { 4077, 10, -4 }, { -676, 10, -3 }, { 8088, 10, -4 }, { 4567, 10, -4 }, { -698, 10, -4 }, { -502, 10, -4 }, { 24789, 10, -4 }, { -27688, 10, -4 }, { -12633, 10, -4 }, { 6387, 10, -4 }, { -17484, 10, -4 }, { 1538, 10, -4 }, { -10397, 10, -4 }, { -22962, 10, -4 }, { -24703, 10, -4 }, { 14569, 10, -4 }, { 1396, 10, -4 }, { -17676, 10, -4 }, { -14277, 10, -4 }, { -7534, 10, -4 }, { 5059, 10, -4 }, { -23154, 10, -4 }, { -9897, 10, -4 }, { 13299, 10, -4 }, { 14767, 10, -4 }, { 8499, 10, -4 }, { -225, 10, -3 }, { -1065, 10, -3 }, { 5639, 10, -4 }, { 5494, 10, -4 }, { 1342, 10, -3 }, { 13369, 10, -4 }, { -12153, 10, -4 }, { 15508, 10, -4 }, { -8505, 10, -4 }, { -1143, 10, -3 }, { 3637, 10, -4 }, { 235, 10, -3 }, { 33162, 10, -4 }, { -21234, 10, -4 }, { -32397, 10, -4 }, { -35784, 10, -4 }, { -18544, 10, -4 }, { 1569, 10, -3 }, { -26801, 10, -4 }, { 7052, 10, -4 }, { -14179, 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 "042C7C3000000005" }, { 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 { 1255076, 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 { 61076, 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 { "10670039 82 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18113340829841885522", "57035037 87 16988550343870846984", "6328613 192 18334572439169438314", "6523845 18 16343422912147046159", "9896288 288 18262806297096301755", "9982175 49 17604720013116848621" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69746, 10, -2 }, { 2013, 10, -2 }, { 428, 10, -2 }, { 196, 10, -2 }, { 141, 10, -1 }, { 32, 10, -2 }, { 19, 10, -2 }, { -1818, 10, -2 }, { -44, 10, -2 }, { -494, 10, -2 }, { -11, 10, -1 }, { 19, 10, -2 }, { 37, 10, -2 }, { -241, 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 { 1503962, 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 { 3783, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 94, 114, 19, 157, 65, 59, 42, 128, 149, 126, 134, 23, 145, 124, 152, 22, 119, 35, 144, 44, 6, 90, 1, 37, 66, 146, 156, 83, 17, 71, 25, 97, 143, 76, 159, 104, 55, 154, 93, 33, 57, 53, 122, 73, 96, 4, 133, 28, 147, 47, 138, 130, 116, 50, 36, 84, 108, 80, 91, 69, 129, 140, 8, 102, 88, 72, 46, 30, 139, 118, 52, 39, 136, 78, 29, 40, 98, 21, 123, 109, 158, 64, 7, 153, 117, 131, 155, 41, 137, 43, 63, 135, 125, 67, 18, 101, 26, 86, 92, 111, 120, 100, 99, 107, 27, 74, 38, 24, 95, 9, 13, 20, 112, 113, 121, 60, 56, 148, 151, 141, 49, 105, 150, 106, 79, 115, 75, 87, 89, 85, 34, 132, 31, 45, 10, 110, 62, 48, 51, 16, 14, 12, 3, 58, 82, 61, 32, 11, 81, 68, 127, 54, 103, 77, 70, 15, 2, 142 } } } } }, 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 { "39", "1 -0.43", "13 0.06", "14 0.27", "15 0.27", "16 0.28", "17 0.66", "18 0.27", "19 0.28", "2 -0.57", "20 0.08", "21 0.08", "22 -0.15", "23 0.31", "25 -0.15", "26 0.41", "27 0.51", "28 -0.14", "3 -0.36", "30 0.47", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "5 -0.81", "55 0.15", "56 0.15", "58 0.4", "6 -0.87", "62 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "70 0.15", "8 -0.62" } }, { 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 { 98, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 8 26 cation", "3 7 8 30 cation", "6 1 9 12 13 16 17 rings", "6 20 21 22 23 24 25 rings", "6 28 32 33 34 35 36 rings", "6 5 9 10 11 14 15 rings", "6 7 8 23 24 26 30 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }