PC-Compounds ::= { { id { id cid 53301248 }, 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 }, element { cl, o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 26, 17, 29, 15, 17, 7, 8, 15, 7, 9, 11, 17, 10, 31, 13, 14, 32, 12, 33, 34, 12, 21, 16, 22, 23, 18, 35, 36, 19, 37, 38, 16, 24, 20, 39, 40, 20, 41, 42, 43, 44, 25, 45, 27, 46, 26, 47, 28, 48, 26, 49, 28, 50, 51, 30, 52, 53, 54, 55, 56 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 31, 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 }, conformers { { x { { -17931, 10, -4 }, { -26128, 10, -4 }, { 2128, 10, -3 }, { -3682, 10, -4 }, { 13226, 10, -4 }, { -11604, 10, -4 }, { 2138, 10, -4 }, { 26178, 10, -4 }, { -21907, 10, -4 }, { -966, 10, -4 }, { -13113, 10, -4 }, { -14729, 10, -4 }, { 3598, 10, -3 }, { 31509, 10, -4 }, { 11856, 10, -4 }, { -1962, 10, -4 }, { -13028, 10, -4 }, { 49903, 10, -4 }, { 45445, 10, -4 }, { 55188, 10, -4 }, { 7623, 10, -4 }, { -25779, 10, -4 }, { -2017, 10, -3 }, { -3609, 10, -4 }, { 2227, 10, -4 }, { -11571, 10, -4 }, { -27369, 10, -4 }, { -1629, 10, -3 }, { -28929, 10, -4 }, { -43789, 10, -4 }, { 4434, 10, -4 }, { 25211, 10, -4 }, { -23574, 10, -4 }, { -3159, 10, -3 }, { 37125, 10, -4 }, { 32974, 10, -4 }, { 24689, 10, -4 }, { 32044, 10, -4 }, { 49555, 10, -4 }, { 56822, 10, -4 }, { 49224, 10, -4 }, { 44836, 10, -4 }, { 64872, 10, -4 }, { 56907, 10, -4 }, { 18261, 10, -4 }, { -34662, 10, -4 }, { -30862, 10, -4 }, { 4914, 10, -4 }, { 8926, 10, -4 }, { -37257, 10, -4 }, { -17484, 10, -4 }, { -25855, 10, -4 }, { -23382, 10, -4 }, { -46291, 10, -4 }, { -47044, 10, -4 }, { -49474, 10, -4 } }, y { { -5844, 10, -3 }, { 18943, 10, -4 }, { 9541, 10, -4 }, { 24397, 10, -4 }, { 2862, 10, -4 }, { 4365, 10, -4 }, { -2281, 10, -4 }, { 3291, 10, -4 }, { -6213, 10, -4 }, { -16907, 10, -4 }, { 75, 10, -2 }, { -19081, 10, -4 }, { -6126, 10, -4 }, { 17635, 10, -4 }, { 6739, 10, -4 }, { 8064, 10, -4 }, { 17066, 10, -4 }, { -5423, 10, -4 }, { 18311, 10, -4 }, { 8887, 10, -4 }, { -27532, 10, -4 }, { 10264, 10, -4 }, { -31785, 10, -4 }, { 10726, 10, -4 }, { -40374, 10, -4 }, { -42489, 10, -4 }, { 12928, 10, -4 }, { 13051, 10, -4 }, { 30723, 10, -4 }, { 31358, 10, -4 }, { -904, 10, -4 }, { -146, 10, -4 }, { -5507, 10, -4 }, { -5994, 10, -4 }, { -3742, 10, -4 }, { -16511, 10, -4 }, { 23991, 10, -4 }, { 22076, 10, -4 }, { -9444, 10, -4 }, { -11749, 10, -4 }, { 28584, 10, -4 }, { 15671, 10, -4 }, { 9117, 10, -4 }, { 12394, 10, -4 }, { -26558, 10, -4 }, { 10407, 10, -4 }, { -33276, 10, -4 }, { 11151, 10, -4 }, { -48759, 10, -4 }, { 14928, 10, -4 }, { 15129, 10, -4 }, { 39569, 10, -4 }, { 30359, 10, -4 }, { 40266, 10, -4 }, { 22482, 10, -4 }, { 31537, 10, -4 } }, z { { 2132, 10, -4 }, { 15771, 10, -4 }, { -2095, 10, -3 }, { 15425, 10, -4 }, { -269, 10, -4 }, { 452, 10, -3 }, { 7653, 10, -4 }, { 6077, 10, -4 }, { 9618, 10, -4 }, { 5553, 10, -4 }, { -10302, 10, -4 }, { 687, 10, -3 }, { -966, 10, -4 }, { 6424, 10, -4 }, { -13562, 10, -4 }, { -18808, 10, -4 }, { 12489, 10, -4 }, { 5253, 10, -4 }, { 12619, 10, -4 }, { 5608, 10, -4 }, { 3218, 10, -4 }, { -15797, 10, -4 }, { 5925, 10, -4 }, { -32504, 10, -4 }, { 2104, 10, -4 }, { 346, 10, -3 }, { -29402, 10, -4 }, { -37775, 10, -4 }, { 234, 10, -2 }, { 26214, 10, -4 }, { 18316, 10, -4 }, { 16458, 10, -4 }, { 20443, 10, -4 }, { 4558, 10, -4 }, { -11578, 10, -4 }, { -672, 10, -4 }, { 12205, 10, -4 }, { -3571, 10, -4 }, { 15454, 10, -4 }, { -426, 10, -4 }, { 12103, 10, -4 }, { 23249, 10, -4 }, { 1073, 10, -3 }, { -4644, 10, -4 }, { 2693, 10, -4 }, { -9536, 10, -4 }, { 7062, 10, -4 }, { -39239, 10, -4 }, { 336, 10, -4 }, { -33422, 10, -4 }, { -48366, 10, -4 }, { 17711, 10, -4 }, { 32842, 10, -4 }, { 32042, 10, -4 }, { 31739, 10, -4 }, { 16857, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D500000000001" }, { 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 { 846334, 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 { 35828, 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 { "10721379 63 17327978150569110695", "10764073 3 16754327097663099075", "107951 10 18058465234953944304", "11421498 54 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18339629110884079784", "238 59 17466471570284338646", "25222932 49 18058464119286003049", "27425 322 18059579022932167001", "3380486 145 17604430837522537620", "3552219 110 17612884003507856984", "376196 1 16376311297545431412", "4340502 62 18197234559226034849", "469060 322 17240485848455176784", "497634 4 18191874637888820308", "57527358 35 15837279093899743658", "59755656 520 18341618066550861824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59667, 10, -2 }, { 691, 10, -2 }, { 548, 10, -2 }, { 299, 10, -2 }, { 1116, 10, -2 }, { 956, 10, -2 }, { 262, 10, -2 }, { -411, 10, -2 }, { -323, 10, -2 }, { -642, 10, -2 }, { -258, 10, -2 }, { -333, 10, -2 }, { -394, 10, -2 }, { -76, 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 { 1306822, 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 { 3235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 8, 3, 11, 10, 2, 13, 6, 5, 12, 7, 4 } } } } }, 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 { "31", "1 -0.18", "10 -0.14", "11 -0.14", "12 -0.14", "15 0.54", "16 0.09", "17 0.66", "2 -0.43", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "6 0.2", "7 0.44", "8 0.3", "9 0.14" } }, { 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 { 56, 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 { "7", "1 3 acceptor", "1 4 acceptor", "5 6 7 9 10 12 rings", "6 10 12 21 23 25 26 rings", "6 11 16 22 24 27 28 rings", "6 5 6 7 11 15 16 rings", "6 8 13 14 18 19 20 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }