PC-Compounds ::= { { id { id cid 72676557 }, 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, 71, 72 }, element { o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 19, 55, 20, 26, 34, 33, 36, 10, 11, 17, 13, 15, 20, 14, 18, 23, 20, 29, 54, 10, 11, 12, 13, 37, 38, 39, 40, 14, 16, 41, 42, 15, 19, 43, 18, 21, 22, 44, 45, 24, 46, 47, 25, 48, 27, 28, 49, 50, 51, 26, 52, 26, 53, 30, 56, 31, 57, 32, 58, 59, 33, 60, 33, 61, 35, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 19, below 43, 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, 71, 72 }, conformers { { x { { -50719, 10, -4 }, { -26511, 10, -4 }, { 3592, 10, -4 }, { 78094, 10, -4 }, { 15303, 10, -4 }, { -25666, 10, -4 }, { -24812, 10, -4 }, { -45036, 10, -4 }, { -2764, 10, -4 }, { 1281, 10, -4 }, { 12245, 10, -4 }, { -8573, 10, -4 }, { -11809, 10, -4 }, { -22042, 10, -4 }, { -32197, 10, -4 }, { -277, 10, -3 }, { 24219, 10, -4 }, { -13269, 10, -4 }, { -38396, 10, -4 }, { -32009, 10, -4 }, { 10118, 10, -4 }, { 38562, 10, -4 }, { -37939, 10, -4 }, { -1145, 10, -3 }, { 12064, 10, -4 }, { 1429, 10, -4 }, { 44499, 10, -4 }, { 4591, 10, -3 }, { -5292, 10, -3 }, { 57786, 10, -4 }, { 59196, 10, -4 }, { -51213, 10, -4 }, { 65133, 10, -4 }, { -7709, 10, -4 }, { -55165, 10, -4 }, { 83537, 10, -4 }, { -2894, 10, -4 }, { -731, 10, -4 }, { 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-4 }, { 554, 10, -4 }, { -26752, 10, -4 }, { 24414, 10, -4 }, { -17581, 10, -4 }, { 28194, 10, -4 }, { 42612, 10, -4 }, { 38041, 10, -4 }, { 46993, 10, -4 }, { -22285, 10, -4 }, { -9715, 10, -4 }, { -36071, 10, -4 }, { -19126, 10, -4 }, { -6556, 10, -4 }, { -38052, 10, -4 }, { -11262, 10, -4 }, { 68873, 10, -4 }, { -25749, 10, -4 }, { -13313, 10, -4 }, { -8526, 10, -4 }, { -24173, 10, -4 }, { -17418, 10, -4 }, { 19, 10, -4 }, { -2652, 10, -3 }, { -12771, 10, -4 }, { -1, 10, -1 }, { -23706, 10, -4 }, { -30081, 10, -4 }, { 11058, 10, -4 }, { -3213, 10, -4 }, { 17718, 10, -4 }, { 33152, 10, -4 }, { 35463, 10, -4 }, { 20688, 10, -4 }, { 49155, 10, -4 }, { 41586, 10, -4 }, { -16228, 10, -4 }, { -4968, 10, -4 }, { -28419, 10, -4 }, { -5987, 10, -4 }, { -3389, 10, -3 }, { -45247, 10, -4 }, { -23106, 10, -4 }, { -422, 10, -4 }, { -40565, 10, -4 }, { -4655, 10, -3 }, { 78978, 10, -4 }, { 69202, 10, -4 }, { 66341, 10, -4 }, { -22852, 10, -4 }, { -17229, 10, -4 }, { -27842, 10, -4 }, { -9888, 10, -4 }, { -24264, 10, -4 }, { -9289, 10, -4 } }, z { { 23135, 10, -4 }, { 34, 10, -2 }, { -7537, 10, -4 }, { 2532, 10, -4 }, { -6459, 10, -4 }, { 8065, 10, -4 }, { 3891, 10, -4 }, { -1145, 10, -4 }, { 4393, 10, -4 }, { -9297, 10, -4 }, { 7959, 10, -4 }, { 3388, 10, -4 }, { 13125, 10, -4 }, { 5561, 10, -4 }, { 8853, 10, -4 }, { 262, 10, -4 }, { -898, 10, -3 }, { 701, 10, -4 }, { 22644, 10, -4 }, { 342, 10, -3 }, { -2976, 10, -4 }, { -5921, 10, -4 }, { 4682, 10, -4 }, { -1859, 10, -4 }, { -5554, 10, -4 }, { -499, 10, -3 }, { 5792, 10, -4 }, { -14793, 10, -4 }, { -6176, 10, -4 }, { 863, 10, -3 }, { -11955, 10, -4 }, { -21191, 10, -4 }, { -242, 10, -4 }, { -6802, 10, -4 }, { -29234, 10, -4 }, { 14678, 10, -4 }, { -18167, 10, -4 }, { -10188, 10, -4 }, { 14075, 10, -4 }, { 12937, 10, -4 }, { 13044, 10, -4 }, { 23565, 10, -4 }, { 112, 10, -3 }, { -19613, 10, -4 }, { -3552, 10, -4 }, { 24796, 10, -4 }, { 30663, 10, -4 }, { -3515, 10, -4 }, { 14381, 10, -4 }, { -3415, 10, -4 }, { 3483, 10, -4 }, { -1262, 10, -4 }, { -8023, 10, -4 }, { -193, 10, -4 }, { 31997, 10, -4 }, { 12789, 10, -4 }, { -23949, 10, -4 }, { -3803, 10, -4 }, { -874, 10, -4 }, { 179, 10, -2 }, { -18902, 10, -4 }, { -23462, 10, -4 }, { -2439, 10, -3 }, { -9107, 10, -4 }, { 3316, 10, -4 }, { -14346, 10, -4 }, { -27137, 10, -4 }, { -26996, 10, -4 }, { -39948, 10, -4 }, { 15272, 10, -4 }, { 14661, 10, -4 }, { 23439, 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 "0454F4CD00000004" }, { 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 { 1080437, 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 { 7123, 10, -2 } }, { urn { label "Fingerprint", name 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"23559900 14 18120370123231047723", "255183 313 18054807100076265057", "3380486 145 18266195962642149427", "3504750 166 18117832214872773722", "376196 1 16964080398075628593", "3882209 13 18338783619842248260", "4015057 19 18189340237052010939", "4280585 95 18411976983769739767", "469060 322 18272652346170557255", "57527293 21 18129955481256073406", "5969126 39 18342730832163299006", "6700243 42 17913804706654383630", "9981440 41 17541949688913971400" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69746, 10, -2 }, { 1492, 10, -2 }, { 782, 10, -2 }, { 171, 10, -2 }, { 2894, 10, -2 }, { 1568, 10, -2 }, { -25, 10, -2 }, { -1934, 10, -2 }, { 53, 10, -2 }, { -839, 10, -2 }, { -354, 10, -2 }, { -209, 10, -2 }, { -14, 10, -1 }, { -27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1501923, 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 { 388, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 15, 57, 6, 54, 40, 47, 50, 23, 31, 56, 35, 1, 58, 52, 25, 24, 39, 60, 16, 10, 22, 29, 49, 27, 59, 9, 26, 48, 42, 11, 30, 20, 55, 38, 45, 36, 37, 2, 41, 34, 13, 51, 33, 21, 7, 43, 28, 18, 53, 46, 32, 12, 17, 44, 14, 8, 3, 19, 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 0.21", "11 0.21", "12 -0.16", "13 0.3", "14 -0.33", "15 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18 21 24 25 26 rings", "6 22 27 28 30 31 33 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 36, 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 2 } } }