PC-Compounds ::= { { id { id cid 71571535 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 13, 15, 17, 63, 31, 11, 12, 41, 12, 26, 15, 26, 21, 31, 53, 30, 38, 39, 10, 13, 14, 12, 15, 16, 17, 40, 18, 19, 20, 22, 23, 42, 43, 27, 28, 21, 44, 24, 45, 25, 32, 46, 33, 47, 25, 48, 49, 50, 34, 51, 35, 52, 30, 31, 54, 55, 56, 57, 36, 58, 36, 59, 37, 60, 37, 61, 62, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 16, bottom 17, below 40, 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 { { 36628, 10, -4 }, { -16198, 10, -4 }, { -21886, 10, -4 }, { 563, 10, -3 }, { 19293, 10, -4 }, { 35627, 10, -4 }, { -20636, 10, -4 }, { -60123, 10, -4 }, { 20952, 10, -4 }, { 21795, 10, -4 }, { -984, 10, -4 }, { 15621, 10, -4 }, { 30151, 10, -4 }, { 12605, 10, -4 }, { 31554, 10, -4 }, { -11557, 10, -4 }, { -6747, 10, -4 }, { 34279, 10, -4 }, { 121, 10, -4 }, { 16991, 10, -4 }, { -7976, 10, -4 }, { -18333, 10, -4 }, { -14529, 10, -4 }, { 8892, 10, -4 }, { -3592, 10, -4 }, { 28934, 10, -4 }, { 25014, 10, -4 }, { 47546, 10, -4 }, { -4025, 10, -3 }, { -47134, 10, -4 }, { -26542, 10, -4 }, { -2808, 10, -3 }, { -24274, 10, -4 }, { 29017, 10, -4 }, { 5155, 10, -3 }, { -3105, 10, -3 }, { 42285, 10, -4 }, { -70068, 10, -4 }, { -64526, 10, -4 }, { 6358, 10, -4 }, { 2781, 10, -4 }, { 1156, 10, -4 }, { -11831, 10, -4 }, { -2763, 10, -4 }, { 26693, 10, -4 }, { -16415, 10, -4 }, { -9331, 10, -4 }, { 12305, 10, -4 }, { -9802, 10, -4 }, { 31639, 10, -4 }, { 1466, 10, -3 }, { 54896, 10, -4 }, { -25895, 10, -4 }, { -38946, 10, -4 }, { -46185, 10, -4 }, { -47943, 10, -4 }, { -40618, 10, -4 }, { -33385, 10, -4 }, { -26592, 10, -4 }, { 21811, 10, -4 }, { 61879, 10, -4 }, { -38646, 10, -4 }, { -19602, 10, -4 }, { 45404, 10, -4 }, { -79818, 10, -4 }, { -71316, 10, -4 }, { -67509, 10, -4 }, { -65543, 10, -4 }, { -57443, 10, -4 }, { -74178, 10, -4 } }, y { { 264, 10, -4 }, { -26651, 10, -4 }, { 1925, 10, -3 }, { -25587, 10, -4 }, { -35533, 10, -4 }, { -22884, 10, -4 }, { 22893, 10, -4 }, { 37213, 10, -4 }, { 97, 10, -3 }, { -12337, 10, -4 }, { -37903, 10, -4 }, { -24527, 10, -4 }, { 8212, 10, -4 }, { 6719, 10, -4 }, { -12312, 10, -4 }, { -4074, 10, -3 }, { -37276, 10, -4 }, { 21988, 10, -4 }, { 1196, 10, -3 }, { 7075, 10, -4 }, { 17558, 10, -4 }, { -30191, 10, -4 }, { -53907, 10, -4 }, { 12673, 10, -4 }, { 17914, 10, -4 }, { -34045, 10, -4 }, { 32012, 10, -4 }, { 25324, 10, -4 }, { 29961, 10, -4 }, { 30717, 10, -4 }, { 2337, 10, -3 }, { -32809, 10, -4 }, { -56526, 10, -4 }, { 45375, 10, -4 }, { 38685, 10, -4 }, { -45977, 10, -4 }, { 4871, 10, -3 }, { 2788, 10, -3 }, { 42482, 10, -4 }, { -46073, 10, -4 }, { -17155, 10, -4 }, { -35341, 10, -4 }, { -46612, 10, -4 }, { 11361, 10, -4 }, { 3028, 10, -4 }, { -1982, 10, -3 }, { -62212, 10, -4 }, { 12949, 10, -4 }, { 22247, 10, -4 }, { -43057, 10, -4 }, { 29641, 10, -4 }, { 17641, 10, -4 }, { 26792, 10, -4 }, { 40044, 10, -4 }, { 24144, 10, -4 }, { 20785, 10, -4 }, { 36611, 10, -4 }, { -24597, 10, -4 }, { -66778, 10, -4 }, { 53178, 10, -4 }, { 41284, 10, -4 }, { -48016, 10, -4 }, { -26503, 10, -4 }, { 59113, 10, -4 }, { 32818, 10, -4 }, { 19055, 10, -4 }, { 24523, 10, -4 }, { 34591, 10, -4 }, { 4996, 10, -3 }, { 47574, 10, -4 } }, z { { 14833, 10, -4 }, { -27127, 10, -4 }, { 8554, 10, -4 }, { -9102, 10, -4 }, { 7708, 10, -4 }, { 20605, 10, -4 }, { -14616, 10, -4 }, { 9545, 10, -4 }, { -1313, 10, -4 }, { 3448, 10, -4 }, { -12212, 10, -4 }, { 745, 10, -4 }, { 5915, 10, -4 }, { -11487, 10, -4 }, { 13363, 10, -4 }, { -1769, 10, -4 }, { -26384, 10, -4 }, { 6071, 10, -4 }, { -8132, 10, -4 }, { -24725, 10, -4 }, { -18013, 10, -4 }, { 4346, 10, -4 }, { 1746, 10, -4 }, { -34605, 10, -4 }, { -31249, 10, -4 }, { 17074, 10, -4 }, { 8941, 10, -4 }, { 3351, 10, -4 }, { -2792, 10, -4 }, { 10798, 10, -4 }, { -202, 10, -3 }, { 13976, 10, -4 }, { 11375, 10, -4 }, { 9092, 10, -4 }, { 3501, 10, -4 }, { 1749, 10, -3 }, { 6371, 10, -4 }, { 4221, 10, -4 }, { 22476, 10, -4 }, { -12183, 10, -4 }, { -13928, 10, -4 }, { -33717, 10, -4 }, { -29014, 10, -4 }, { 2275, 10, -4 }, { -2751, 10, -3 }, { 1734, 10, -4 }, { -2956, 10, -4 }, { -44912, 10, -4 }, { -39047, 10, -4 }, { 2247, 10, -3 }, { 11239, 10, -4 }, { 1069, 10, -4 }, { -2241, 10, -3 }, { -6923, 10, -4 }, { -9934, 10, -4 }, { 15411, 10, -4 }, { 17395, 10, -4 }, { 18707, 10, -4 }, { 14109, 10, -4 }, { 11359, 10, -4 }, { 1378, 10, -4 }, { 2498, 10, -3 }, { -36234, 10, -4 }, { 6494, 10, -4 }, { 335, 10, -3 }, { 10604, 10, -4 }, { -5873, 10, -4 }, { 30016, 10, -4 }, { 26218, 10, -4 }, { 21479, 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 "0444184F00000001" }, { 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 { 1104746, 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 { 66099, 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 17896885563576137690", "10675989 125 16745295425479530150", "10816530 23 18410858780433885817", "11505856 67 17688607368812553124", "11646440 116 17179110216725396042", "12608794 3 18044911542048850962", "12758862 65 17753623338419197497", "12788726 201 17771599494513579821", "13636023 51 17460053798111871960", "13911987 19 17469289584949503862", "14394314 77 17186168003259864369", "14705955 166 17836651091071064312", "15324884 4 17098595904869593028", "21796203 349 17974274431672454690", "23845131 108 18410851079547110089", "469060 322 16591369445694111372", "50150288 127 17844234336398355093", "86090 222 17683545939628024771", "9896288 288 18266743678299449704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76009, 10, -2 }, { 106, 10, -1 }, { 991, 10, -2 }, { 267, 10, -2 }, { 665, 10, -2 }, { 1405, 10, -2 }, { -243, 10, -2 }, { 515, 10, -2 }, { 615, 10, -2 }, { -1851, 10, -2 }, { 569, 10, -2 }, { -47, 10, -2 }, { -6, 10, -2 }, { -223, 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 { 1661681, 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 { 4103, 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, 33, 41, 22, 24, 29, 32, 15, 30, 6, 27, 2, 12, 19, 7, 13, 28, 3, 35, 8, 36, 11, 5, 37, 4, 20, 38, 23, 40, 21, 9, 16, 18, 34, 39, 26, 10, 25, 31, 14, 17 } } } } }, 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 { "56", "1 -0.28", "11 0.51", "12 0.41", "13 0.09", "14 0.05", "15 0.4", "16 -0.14", "17 0.28", "18 0.05", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.47", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 0.27", "31 0.57", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.27", "39 0.27", "4 -0.87", "41 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "7 -0.55", "8 -0.81", "9 -0.05" } }, { 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 { 11, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 7 donor", "1 8 cation", "3 5 6 26 cation", "5 1 9 10 13 15 rings", "6 14 19 20 21 24 25 rings", "6 16 22 23 32 33 36 rings", "6 18 27 28 34 35 37 rings", "6 5 6 10 12 15 26 rings" } } }, count { heavy-atom 39, 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 12 } } }