PC-Compounds ::= { { id { id cid 53383408 }, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 9, 12, 7, 11, 12, 8, 9, 42, 16, 17, 18, 27, 55, 9, 10, 41, 13, 14, 15, 19, 20, 17, 21, 16, 43, 44, 45, 46, 47, 48, 49, 50, 51, 18, 26, 22, 24, 52, 25, 53, 29, 54, 28, 56, 24, 25, 31, 57, 58, 30, 59, 28, 32, 33, 30, 60, 61, 36, 37, 34, 62, 35, 63, 35, 64, 65, 38, 66, 39, 67, 40, 68, 40, 69, 70 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 10, below 41, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -14689, 10, -4 }, { 5725, 10, -4 }, { -2567, 10, -4 }, { -35049, 10, -4 }, { 24445, 10, -4 }, { 3132, 10, -3 }, { -16531, 10, -4 }, { -42468, 10, -4 }, { -21673, 10, -4 }, { -18277, 10, -4 }, { 618, 10, -4 }, { 7458, 10, -4 }, { -56875, 10, -4 }, { -42515, 10, -4 }, { -35792, 10, -4 }, { 21701, 10, -4 }, { 14101, 10, -4 }, { 3295, 10, -3 }, { -13869, 10, -4 }, { -24302, 10, -4 }, { -9225, 10, -4 }, { 4645, 10, -3 }, { -21514, 10, -4 }, { -15488, 10, -4 }, { -25921, 10, -4 }, { 17566, 10, -4 }, { 43582, 10, -4 }, { 53305, 10, -4 }, { -5661, 10, -4 }, { 7739, 10, -4 }, { -23185, 10, -4 }, { 46778, 10, -4 }, { 66889, 10, -4 }, { 60317, 10, -4 }, { 70234, 10, -4 }, { -13185, 10, -4 }, { -34793, 10, -4 }, { -14793, 10, -4 }, { -36402, 10, -4 }, { -26402, 10, -4 }, { -22494, 10, -4 }, { -39976, 10, -4 }, { -62827, 10, -4 }, { -57132, 10, -4 }, { -61828, 10, -4 }, { -48781, 10, -4 }, { -46553, 10, -4 }, { -32568, 10, -4 }, { -41799, 10, -4 }, { -34722, 10, -4 }, { -25837, 10, -4 }, { -923, 10, -3 }, { -27851, 10, -4 }, { -1985, 10, -3 }, { 22457, 10, -4 }, { 51007, 10, -4 }, { -12007, 10, -4 }, { -30621, 10, -4 }, { 28027, 10, -4 }, { -1337, 10, -3 }, { 1054, 10, -3 }, { 39064, 10, -4 }, { 74721, 10, -4 }, { 63142, 10, -4 }, { 80696, 10, -4 }, { -4072, 10, -4 }, { -42688, 10, -4 }, { -7008, 10, -4 }, { -4544, 10, -3 }, { -27655, 10, -4 } }, y { { -20635, 10, -4 }, { 977, 10, -4 }, { -17963, 10, -4 }, { -23403, 10, -4 }, { -25607, 10, -4 }, { 7103, 10, -4 }, { -14043, 10, -4 }, { -28702, 10, -4 }, { -19783, 10, -4 }, { 951, 10, -4 }, { -305, 10, -2 }, { -9538, 10, -4 }, { -31593, 10, -4 }, { -18411, 10, -4 }, { -41648, 10, -4 }, { -14093, 10, -4 }, { -34063, 10, -4 }, { -5244, 10, -4 }, { 8014, 10, -4 }, { 7731, 10, -4 }, { -39415, 10, -4 }, { -7539, 10, -4 }, { 28634, 10, -4 }, { 21855, 10, -4 }, { 21571, 10, -4 }, { -46436, 10, -4 }, { 12889, 10, -4 }, { 3853, 10, -4 }, { -51705, 10, -4 }, { -55229, 10, -4 }, { 42992, 10, -4 }, { 25302, 10, -4 }, { 7356, 10, -4 }, { 28562, 10, -4 }, { 19742, 10, -4 }, { 51391, 10, -4 }, { 48436, 10, -4 }, { 65235, 10, -4 }, { 62279, 10, -4 }, { 70678, 10, -4 }, { -17816, 10, -4 }, { -22107, 10, -4 }, { -35639, 10, -4 }, { -3886, 10, -3 }, { -22487, 10, -4 }, { -21853, 10, -4 }, { -8802, 10, -4 }, { -16512, 10, -4 }, { -46476, 10, -4 }, { -48794, 10, -4 }, { -40044, 10, -4 }, { 2863, 10, -4 }, { 2822, 10, -4 }, { -3739, 10, -3 }, { 11447, 10, -4 }, { -16423, 10, -4 }, { 27205, 10, -4 }, { 2671, 10, -3 }, { -49269, 10, -4 }, { -58538, 10, -4 }, { -64785, 10, -4 }, { 32173, 10, -4 }, { 578, 10, -4 }, { 3813, 10, -3 }, { 22499, 10, -4 }, { 47312, 10, -4 }, { 42033, 10, -4 }, { 71776, 10, -4 }, { 66519, 10, -4 }, { 81456, 10, -4 } }, z { { 19227, 10, -4 }, { 5243, 10, -4 }, { -5541, 10, -4 }, { 8394, 10, -4 }, { -8444, 10, -4 }, { 6303, 10, -4 }, { -4004, 10, -4 }, { 19607, 10, -4 }, { 9145, 10, -4 }, { -4646, 10, -4 }, { -11438, 10, -4 }, { -805, 10, -4 }, { 15239, 10, -4 }, { 3097, 10, -3 }, { 24361, 10, -4 }, { -3199, 10, -4 }, { -12563, 10, -4 }, { 615, 10, -4 }, { -15839, 10, -4 }, { 595, 10, -3 }, { -16007, 10, -4 }, { -727, 10, -4 }, { -5836, 10, -4 }, { -16433, 10, -4 }, { 5356, 10, -4 }, { -18181, 10, -4 }, { 8688, 10, -4 }, { 4344, 10, -4 }, { -21587, 10, -4 }, { -22667, 10, -4 }, { -645, 10, -3 }, { 14304, 10, -4 }, { 5659, 10, -4 }, { 15503, 10, -4 }, { 11253, 10, -4 }, { -1549, 10, -4 }, { -11942, 10, -4 }, { -214, 10, -3 }, { -12534, 10, -4 }, { -7632, 10, -4 }, { -12375, 10, -4 }, { -397, 10, -4 }, { 235, 10, -2 }, { 7034, 10, -4 }, { 11668, 10, -4 }, { 39283, 10, -4 }, { 27573, 10, -4 }, { 35107, 10, -4 }, { 32159, 10, -4 }, { 16114, 10, -4 }, { 28607, 10, -4 }, { -24211, 10, -4 }, { 14933, 10, -4 }, { -15253, 10, -4 }, { 8466, 10, -4 }, { -4894, 10, -4 }, { -25238, 10, -4 }, { 1371, 10, -3 }, { -19112, 10, -4 }, { -25032, 10, -4 }, { -26994, 10, -4 }, { 17614, 10, -4 }, { 2388, 10, -4 }, { 19821, 10, -4 }, { 1229, 10, -3 }, { 2763, 10, -4 }, { -15807, 10, -4 }, { 1676, 10, -4 }, { -1681, 10, -3 }, { -8092, 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 "032E90F000000001" }, { 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 { 1316229, 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 { 66094, 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 { "10305334 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"4144715 1 18262518083911203690", "5776283 40 17836092169991327692", "6700243 42 17768555012132652668", "7288768 16 18044930182223168300", "7399639 24 18341625810029418767", "9896288 288 18334008381182715162", "9981440 41 18198600182431563034", "9982175 49 17042605886105863666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79152, 10, -2 }, { 1161, 10, -2 }, { 1145, 10, -2 }, { 225, 10, -2 }, { 567, 10, -2 }, { 99, 10, -2 }, { 69, 10, -2 }, { 1955, 10, -2 }, { 171, 10, -2 }, { -658, 10, -2 }, { 59, 10, -2 }, { -86, 10, -2 }, { -347, 10, -2 }, { 1065, 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 { 1769527, 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 { 4175, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 21, 28, 31, 19, 10, 6, 30, 29, 18, 17, 26, 11, 14, 22, 4, 24, 32, 7, 33, 13, 5, 2, 9, 20, 23, 16, 15, 3, 8, 25, 27 } } } } }, 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 { "54", "1 -0.57", "10 -0.14", "11 0.12", "12 0.63", "16 0.53", "17 0.18", "18 -0.24", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.73", "40 -0.15", "42 0.37", "5 -0.63", "52 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atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }