PC-Compounds ::= { { id { id cid 71296123 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 11, 13, 5, 11, 12, 11, 33, 6, 7, 21, 8, 22, 9, 23, 24, 10, 25, 26, 10, 27, 28, 29, 30, 13, 31, 32, 14, 15, 16, 17, 34, 18, 35, 19, 36, 19, 37, 20, 38, 39, 40 }, order { single, single, double, single, single, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 22, 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 }, conformers { { x { { -35826, 10, -4 }, { 5976, 10, -4 }, { -13579, 10, -4 }, { -13772, 10, -4 }, { -22941, 10, -4 }, { -33901, 10, -4 }, { -28172, 10, -4 }, { -46965, 10, -4 }, { -40548, 10, -4 }, { -51614, 10, -4 }, { -19033, 10, -4 }, { -179, 10, -4 }, { 958, 10, -3 }, { 24048, 10, -4 }, { 28334, 10, -4 }, { 33286, 10, -4 }, { 41856, 10, -4 }, { 46808, 10, -4 }, { 51092, 10, -4 }, { 65551, 10, -4 }, { -1793, 10, -3 }, { -30056, 10, -4 }, { -20314, 10, -4 }, { -30546, 10, -4 }, { -45436, 10, -4 }, { -54915, 10, -4 }, { -44138, 10, -4 }, { -37955, 10, -4 }, { -60361, 10, -4 }, { -54814, 10, -4 }, { 2682, 10, -4 }, { 272, 10, -4 }, { -20764, 10, -4 }, { 21513, 10, -4 }, { 30191, 10, -4 }, { 45076, 10, -4 }, { 53907, 10, -4 }, { 67782, 10, -4 }, { 7189, 10, -3 }, { 68292, 10, -4 } }, y { { -17259, 10, -4 }, { -11487, 10, -4 }, { -3832, 10, -4 }, { -2494, 10, -3 }, { 5438, 10, -4 }, { -3451, 10, -4 }, { 15524, 10, -4 }, { 3755, 10, -4 }, { 22961, 10, -4 }, { 13234, 10, -4 }, { -15629, 10, -4 }, { 639, 10, -4 }, { -4602, 10, -4 }, { -1245, 10, -4 }, { 6556, 10, -4 }, { -5918, 10, -4 }, { 9683, 10, -4 }, { -2792, 10, -4 }, { 5009, 10, -4 }, { 8356, 10, -4 }, { 10937, 10, -4 }, { -8057, 10, -4 }, { 22788, 10, -4 }, { 10471, 10, -4 }, { 9681, 10, -4 }, { -3424, 10, -4 }, { 29641, 10, -4 }, { 29268, 10, -4 }, { 18845, 10, -4 }, { 753, 10, -3 }, { -3016, 10, -4 }, { 1158, 10, -3 }, { -32286, 10, -4 }, { 10414, 10, -4 }, { -12006, 10, -4 }, { 15784, 10, -4 }, { -6476, 10, -4 }, { 1775, 10, -3 }, { 465, 10, -4 }, { 94, 10, -2 } }, z { { -2748, 10, -4 }, { 13246, 10, -4 }, { -3429, 10, -4 }, { -15261, 10, -4 }, { 3022, 10, -4 }, { 9211, 10, -4 }, { -7346, 10, -4 }, { 12372, 10, -4 }, { -2511, 10, -4 }, { 1369, 10, -4 }, { -806, 10, -3 }, { -6623, 10, -4 }, { 3726, 10, -4 }, { 2236, 10, -4 }, { -8504, 10, -4 }, { 11586, 10, -4 }, { -9896, 10, -4 }, { 10194, 10, -4 }, { -546, 10, -4 }, { -2039, 10, -4 }, { 11094, 10, -4 }, { 18396, 10, -4 }, { -9744, 10, -4 }, { -16801, 10, -4 }, { 21492, 10, -4 }, { 14725, 10, -4 }, { -10422, 10, -4 }, { 6079, 10, -4 }, { 4853, 10, -4 }, { -7431, 10, -4 }, { -16543, 10, -4 }, { -6611, 10, -4 }, { -1681, 10, -3 }, { -16009, 10, -4 }, { 20038, 10, -4 }, { -18294, 10, -4 }, { 17552, 10, -4 }, { 3115, 10, -4 }, { 2148, 10, -4 }, { -12592, 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 "043FE47B00000001" }, { 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 { 415853, 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 { 30579, 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 { "10354089 29 17676210165393127552", "105312 117 17988644073478868709", "11370993 144 16660641795983677939", "11552529 35 17241900980155584323", "11796584 16 17775570841131501342", "12107183 9 17247504885890009504", "12166972 35 11383824983119655202", "12236239 1 18334294279980735578", "12403814 3 18040712554909137029", "12500047 106 17917708024198470398", "12507560 40 18189056404412151763", "12596602 18 17458064850222791025", "12616971 3 18113334237240639548", "12760667 363 9223219759575890549", "13533116 47 16988005977586767838", "13675066 3 18334293154446142042", "14341114 176 17749114344133599696", "14341114 328 17967534557973814272", "14849402 71 17677623136967975084", "15183329 4 13110968578721405585", "15375358 24 16128657466103490054", "17980427 23 18113905927669221997", "1813 80 15285647547064529782", "18186145 218 17704066326599744306", "200 152 17458616861173927727", "20645477 56 18272932721576980637", "20645477 70 14476691771571230908", "20681677 155 18341895225312325642", "21033648 29 18059562560480569697", "21065198 48 18113613473869580090", "21756936 100 18187645838389094346", "23198884 109 17346885532861739969", "23402539 116 18335136514488239116", "23402655 69 18408038516350217780", "23557571 272 17988928915577966396", "23559900 14 17418100914711006830", "2916195 48 18340482374503940152", "300161 21 18272928328442524322", "314173 85 12901551217444158631", "34934 24 18114739339828225137", "3545911 37 18273500056960958516", "4015057 19 14764337280171705594", "5104073 3 17822283583646534704", "5385378 56 17915756292554585779", "542803 24 18334857234202802400", "59755656 520 17203612575494136647", "633830 44 17967531255703366466", "960060 61 14548738417795523904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39961, 10, -2 }, { 1328, 10, -2 }, { 188, 10, -2 }, { 121, 10, -2 }, { 1162, 10, -2 }, { 18, 10, -2 }, { -4, 10, -2 }, { -532, 10, -2 }, { -154, 10, -2 }, { -251, 10, -2 }, { 62, 10, -2 }, { -3, 10, -2 }, { 34, 10, -2 }, { -93, 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 { 832764, 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 { 2289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 216, 98, 84, 177, 222, 202, 193, 10, 74, 68, 157, 85, 29, 164, 201, 4, 114, 99, 101, 186, 182, 126, 89, 147, 195, 6, 136, 223, 120, 14, 37, 12, 220, 129, 212, 178, 213, 203, 205, 116, 13, 219, 100, 46, 143, 208, 137, 62, 57, 65, 39, 135, 55, 192, 24, 144, 71, 214, 38, 183, 83, 132, 21, 138, 60, 165, 198, 188, 207, 63, 94, 66, 156, 211, 110, 162, 25, 34, 53, 26, 23, 176, 210, 224, 32, 152, 199, 36, 70, 168, 121, 5, 33, 61, 197, 44, 2, 50, 69, 196, 158, 179, 58, 35, 127, 184, 31, 140, 163, 80, 139, 54, 112, 79, 215, 221, 78, 115, 173, 88, 18, 180, 153, 174, 218, 108, 3, 102, 107, 104, 93, 75, 7, 40, 130, 155, 141, 134, 171, 194, 9, 103, 190, 67, 200, 159, 20, 172, 64, 113, 19, 105, 124, 204, 125, 96, 45, 154, 87, 11, 119, 59, 16, 109, 133, 175, 118, 91, 189, 95, 43, 8, 150, 49, 169, 167, 146, 76, 148, 122, 15, 187, 123, 90, 42, 131, 170, 82, 209, 181, 28, 151, 97, 161, 142, 106, 17, 47, 86, 92, 166, 77, 149, 73, 72, 160, 128, 27, 206, 117, 217, 81, 111, 52, 56, 51, 185, 22, 145, 41, 191, 30, 48 } } } } }, 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 { "21", "1 -0.37", "11 0.64", "12 0.43", "13 0.42", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.14", "3 -0.79", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.85", "5 0.37", "6 0.23" } }, { 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 { 42, 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 { "6", "1 2 acceptor", "1 4 donor", "3 3 4 11 cation", "5 1 3 5 6 11 rings", "6 14 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }