PC-Compounds ::= { { id { id cid 54737548 }, 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 { o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 16, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, 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 }, conformers { { x { { -8062, 10, -4 }, { 19186, 10, -4 }, { -21501, 10, -4 }, { -57, 10, -4 }, { 23474, 10, -4 }, { -26248, 10, -4 }, { 4036, 10, -3 }, { -48771, 10, -4 }, { 53303, 10, -4 }, { 31029, 10, -4 }, { 34553, 10, -4 }, { 1037, 10, -3 }, { -7082, 10, -4 }, { 894, 10, -4 }, { 13712, 10, -4 }, { 23228, 10, -4 }, { -19241, 10, -4 }, { -10916, 10, -4 }, { 767, 10, -4 }, { 23731, 10, -4 }, { -32088, 10, -4 }, { 32374, 10, -4 }, { -23346, 10, -4 }, { 32067, 10, -4 }, { -15622, 10, -4 }, { -34079, 10, -4 }, { -42312, 10, -4 }, { 22713, 10, -4 }, { 42653, 10, -4 }, { -46062, 10, -4 }, { 41147, 10, -4 }, { -5416, 10, -3 }, { -56017, 10, -4 }, { 4718, 10, -4 }, { -26, 10, -4 }, { 6642, 10, -4 }, { 20346, 10, -4 }, { -5915, 10, -4 }, { -22813, 10, -4 }, { -15194, 10, -4 }, { -2696, 10, -4 }, { 22242, 10, -4 }, { -13679, 10, -4 }, { -41275, 10, -4 }, { 15607, 10, -4 }, { 17318, 10, -4 }, { 28908, 10, -4 }, { 40077, 10, -4 }, { 50497, 10, -4 }, { 47482, 10, -4 }, { 19028, 10, -4 }, { -18321, 10, -4 }, { -61928, 10, -4 }, { -65314, 10, -4 }, { 24434, 10, -4 }, { 39692, 10, -4 }, { -57534, 10, -4 } }, y { { -5203, 10, -4 }, { -1984, 10, -3 }, { 27425, 10, -4 }, { -8127, 10, -4 }, { 832, 10, -3 }, { -14204, 10, -4 }, { 5008, 10, -4 }, { -19351, 10, -4 }, { 18077, 10, -4 }, { -22711, 10, -4 }, { 30834, 10, -4 }, { -9782, 10, -4 }, { 9079, 10, -4 }, { 1197, 10, -4 }, { -771, 10, -3 }, { -10601, 10, -4 }, { 1757, 10, -3 }, { -626, 10, -4 }, { -572, 10, -3 }, { 3418, 10, -4 }, { 938, 10, -3 }, { 1224, 10, -4 }, { -5256, 10, -4 }, { 7946, 10, -4 }, { 25611, 10, -4 }, { -1464, 10, -4 }, { 12724, 10, -4 }, { -34592, 10, -4 }, { -23157, 10, -4 }, { -879, 10, -3 }, { 19287, 10, -4 }, { 54, 10, -2 }, { -5366, 10, -4 }, { -19135, 10, -4 }, { 16182, 10, -4 }, { 8436, 10, -4 }, { -10067, 10, -4 }, { 30571, 10, -4 }, { 3369, 10, -3 }, { 19358, 10, -4 }, { -9552, 10, -4 }, { -18179, 10, -4 }, { 33181, 10, -4 }, { 21132, 10, -4 }, { -36121, 10, -4 }, { -34474, 10, -4 }, { -43648, 10, -4 }, { -2138, 10, -3 }, { -16195, 10, -4 }, { -32997, 10, -4 }, { 1907, 10, -4 }, { -15787, 10, -4 }, { 8131, 10, -4 }, { -10971, 10, -4 }, { 31429, 10, -4 }, { 39353, 10, -4 }, { -23, 10, -1 } }, z { { -20355, 10, -4 }, { 15087, 10, -4 }, { 4926, 10, -4 }, { 2994, 10, -3 }, { 25054, 10, -4 }, { 22235, 10, -4 }, { -19517, 10, -4 }, { 10117, 10, -4 }, { 4075, 10, -4 }, { -11225, 10, -4 }, { 8418, 10, -4 }, { -5194, 10, -4 }, { -617, 10, -4 }, { -11226, 10, -4 }, { 9802, 10, -4 }, { -13663, 10, -4 }, { -5398, 10, -4 }, { 10175, 10, -4 }, { 17923, 10, -4 }, { 12112, 10, -4 }, { -6274, 10, -4 }, { -10924, 10, -4 }, { 12138, 10, -4 }, { 2506, 10, -4 }, { -17996, 10, -4 }, { 2643, 10, -4 }, { -15341, 10, -4 }, { -13085, 10, -4 }, { -20079, 10, -4 }, { 1859, 10, -4 }, { 5028, 10, -4 }, { -15852, 10, -4 }, { -7291, 10, -4 }, { -6101, 10, -4 }, { 3958, 10, -4 }, { -17123, 10, -4 }, { -24263, 10, -4 }, { -16787, 10, -4 }, { -19792, 10, -4 }, { -26966, 10, -4 }, { -27196, 10, -4 }, { 24168, 10, -4 }, { 5421, 10, -4 }, { -22136, 10, -4 }, { -492, 10, -3 }, { -22628, 10, -4 }, { -12956, 10, -4 }, { -30585, 10, -4 }, { -16963, 10, -4 }, { -1955, 10, -3 }, { 30831, 10, -4 }, { 27606, 10, -4 }, { -22934, 10, -4 }, { -7816, 10, -4 }, { 9012, 10, -4 }, { 10413, 10, -4 }, { 8008, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03433A8C00000002" }, { 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 { 1174006, 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 { 91526, 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 { "10165383 225 17916588781664944704", "10305334 12 15000529038687267996", "10366900 7 18337123301655271580", "10498660 4 17530976760468488541", "11421498 54 17060628810336483736", "11578080 2 18200043854089386417", "11640471 11 14924241455285403234", "12166972 35 17560517297118689974", "12236239 1 15430311477389366872", "13224815 77 18411133611137925509", "13782708 43 18340497690041053406", "13911987 19 18057895838782541696", "14081887 123 17967808349576012877", "14659021 117 16468120337865903014", "14787075 74 18042958955838284729", "15324884 4 17975158709635936898", "16752209 62 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"2019.06.18" }, value fvec { { 61634, 10, -2 }, { 1029, 10, -2 }, { 28, 10, -1 }, { 233, 10, -2 }, { 548, 10, -2 }, { 4, 10, -2 }, { 71, 10, -2 }, { -21, 10, -2 }, { -315, 10, -2 }, { -262, 10, -2 }, { -62, 10, -2 }, { -37, 10, -2 }, { 54, 10, -2 }, { 265, 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 { 1364949, 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 { 3237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 1, 4, 5 } } } } }, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }