PC-Compounds ::= { { id { id cid 67607558 }, 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 }, element { cl, s, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 26, 19, 24, 16, 47, 10, 11, 14, 12, 13, 15, 15, 20, 18, 19, 45, 19, 21, 22, 18, 20, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 25, 23, 26, 24, 46, 27, 28, 48, 49, 50, 51, 29, 30, 52, 53, 54, 55, 30, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 2, top 7, bottom 8, below 44, parity any, 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 }, conformers { { x { { 17899, 10, -4 }, { 37894, 10, -4 }, { -90975, 10, -4 }, { -56265, 10, -4 }, { -28057, 10, -4 }, { -10538, 10, -4 }, { 16531, 10, -4 }, { 38014, 10, -4 }, { 12029, 10, -4 }, { -48572, 10, -4 }, { -48041, 10, -4 }, { -36011, 10, -4 }, { -35452, 10, -4 }, { -68514, 10, -4 }, { -14496, 10, -4 }, { -79228, 10, -4 }, { -5903, 10, -4 }, { 7379, 10, -4 }, { 30508, 10, -4 }, { 2664, 10, -4 }, { 35886, 10, -4 }, { 4747, 10, -3 }, { 42885, 10, -4 }, { 48757, 10, -4 }, { 7421, 10, -4 }, { 26803, 10, -4 }, { 40801, 10, -4 }, { 52676, 10, -4 }, { 24718, 10, -4 }, { 31718, 10, -4 }, { -45669, 10, -4 }, { -54491, 10, -4 }, { -5372, 10, -3 }, { -45195, 10, -4 }, { -3878, 10, -3 }, { -30173, 10, -4 }, { -29376, 10, -4 }, { -3817, 10, -3 }, { -66762, 10, -4 }, { -72592, 10, -4 }, { -81697, 10, -4 }, { -76228, 10, -4 }, { -926, 10, -3 }, { 3246, 10, -3 }, { 13561, 10, -4 }, { 53337, 10, -4 }, { -97677, 10, -4 }, { 55777, 10, -4 }, { 7263, 10, -4 }, { 17639, 10, -4 }, { 95, 10, -3 }, { 46149, 10, -4 }, { 5997, 10, -3 }, { 47504, 10, -4 }, { 58421, 10, -4 }, { 17664, 10, -4 }, { 30083, 10, -4 } }, y { { -3674, 10, -4 }, { -34188, 10, -4 }, { 317, 10, -4 }, { -3427, 10, -4 }, { -1235, 10, -4 }, { 11958, 10, -4 }, { -18023, 10, -4 }, { -9861, 10, -4 }, { 3506, 10, -4 }, { 6919, 10, -4 }, { -15465, 10, -4 }, { 10717, 10, -4 }, { -12419, 10, -4 }, { -658, 10, -3 }, { 484, 10, -4 }, { 3863, 10, -4 }, { -9793, 10, -4 }, { -7708, 10, -4 }, { -17056, 10, -4 }, { 12791, 10, -4 }, { 3539, 10, -4 }, { -17808, 10, -4 }, { 13002, 10, -4 }, { -30408, 10, -4 }, { 25334, 10, -4 }, { 7684, 10, -4 }, { 26609, 10, -4 }, { 888, 10, -3 }, { 2129, 10, -3 }, { 30752, 10, -4 }, { 3459, 10, -4 }, { 16039, 10, -4 }, { -23192, 10, -4 }, { -19628, 10, -4 }, { 15806, 10, -4 }, { 17767, 10, -4 }, { -21529, 10, -4 }, { -9859, 10, -4 }, { -7726, 10, -4 }, { -16233, 10, -4 }, { 4297, 10, -4 }, { 13838, 10, -4 }, { -18879, 10, -4 }, { -12742, 10, -4 }, { -24653, 10, -4 }, { -13326, 10, -4 }, { 7082, 10, -4 }, { -37593, 10, -4 }, { 33545, 10, -4 }, { 24213, 10, -4 }, { 27928, 10, -4 }, { 34116, 10, -4 }, { 173, 10, -3 }, { 4511, 10, -4 }, { 1745, 10, -3 }, { 24688, 10, -4 }, { 41346, 10, -4 } }, z { { 2566, 10, -3 }, { -6938, 10, -4 }, { 11566, 10, -4 }, { -253, 10, -4 }, { -4187, 10, -4 }, { -13073, 10, -4 }, { -3745, 10, -4 }, { 4088, 10, -4 }, { -12861, 10, -4 }, { 6771, 10, -4 }, { -1963, 10, -4 }, { -1104, 10, -4 }, { -1012, 10, -3 }, { 7087, 10, -4 }, { -7179, 10, -4 }, { 439, 10, -3 }, { -3867, 10, -4 }, { -6975, 10, -4 }, { -6455, 10, -4 }, { -15592, 10, -4 }, { 6418, 10, -4 }, { 10345, 10, -4 }, { -1069, 10, -4 }, { 6056, 10, -4 }, { -22103, 10, -4 }, { 16158, 10, -4 }, { 1186, 10, -4 }, { -1158, 10, -3 }, { 18412, 10, -4 }, { 10926, 10, -4 }, { 16786, 10, -4 }, { 8089, 10, -4 }, { -7288, 10, -4 }, { 7795, 10, -4 }, { -10426, 10, -4 }, { 4948, 10, -4 }, { -10561, 10, -4 }, { -20443, 10, -4 }, { 17867, 10, -4 }, { 3781, 10, -4 }, { -6273, 10, -4 }, { 7717, 10, -4 }, { 999, 10, -4 }, { -16337, 10, -4 }, { 3337, 10, -4 }, { 18253, 10, -4 }, { 9596, 10, -4 }, { 1004, 10, -3 }, { -14875, 10, -4 }, { -25862, 10, -4 }, { -30537, 10, -4 }, { -4571, 10, -4 }, { -7652, 10, -4 }, { -20173, 10, -4 }, { -15277, 10, -4 }, { 25952, 10, -4 }, { 1267, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04079C0600000001" }, { 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 { 1097898, 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 { 61065, 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 { "10162869 55 17917130755293459359", "10165383 225 18337394946085214828", "12107183 9 17984145855350704593", "12596602 18 18335138726628466675", "12633257 1 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18261397801747626648", "70251023 43 18041839485634433202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58735, 10, -2 }, { 1687, 10, -2 }, { 319, 10, -2 }, { 176, 10, -2 }, { 4379, 10, -2 }, { 48, 10, -2 }, { 31, 10, -2 }, { 298, 10, -2 }, { 561, 10, -2 }, { -626, 10, -2 }, { -17, 10, -2 }, { -106, 10, -2 }, { -77, 10, -2 }, { 8, 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 { 1227386, 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 { 3364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 109, 164, 145, 138, 84, 75, 71, 130, 147, 143, 35, 119, 99, 121, 63, 38, 117, 166, 106, 39, 167, 94, 90, 125, 165, 139, 115, 142, 144, 85, 100, 146, 128, 58, 78, 53, 29, 33, 60, 127, 83, 93, 155, 65, 10, 126, 62, 72, 124, 24, 32, 95, 69, 136, 48, 157, 141, 97, 68, 163, 148, 7, 80, 28, 66, 150, 152, 113, 160, 42, 153, 9, 161, 120, 134, 6, 162, 98, 158, 114, 27, 22, 73, 104, 37, 41, 16, 20, 44, 110, 111, 64, 61, 76, 88, 34, 46, 51, 173, 170, 172, 36, 74, 82, 137, 103, 154, 17, 168, 101, 54, 31, 175, 30, 87, 81, 169, 140, 171, 59, 50, 108, 131, 132, 174, 13, 102, 118, 3, 92, 116, 49, 156, 15, 55, 105, 89, 159, 11, 47, 86, 77, 56, 151, 123, 91, 149, 25, 122, 21, 133, 43, 79, 129, 18, 45, 40, 23, 67, 70, 52, 112, 96, 107, 26, 8, 19, 57, 4, 12, 135, 5, 14, 2 } } } } }, 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 -0.18", "10 0.27", "11 0.27", "12 0.37", "13 0.37", "14 0.27", "15 0.41", "16 0.28", "17 -0.15", "18 0.41", "19 0.97", "2 -0.33", "20 0.48", "21 0.1", "22 -0.05", "23 -0.14", "24 -0.05", "25 0.14", "26 0.18", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.68", "30 -0.15", "4 -0.81", "43 0.15", "45 0.4", "46 0.15", "47 0.4", "48 0.15", "5 -0.84", "52 0.15", "56 0.15", "57 0.15", "6 -0.62", "7 -0.87", "8 -0.57", "9 -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 { 78, 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 3 acceptor", "1 3 donor", "1 4 cation", "1 7 cation", "1 7 donor", "1 8 cation", "3 5 6 15 cation", "3 6 9 20 cation", "5 2 8 19 22 24 rings", "6 21 23 26 27 29 30 rings", "6 4 5 10 11 12 13 rings", "6 6 9 15 17 18 20 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }