PC-Compounds ::= { { id { id cid 60260210 }, 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, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 21, 24, 22, 25, 23, 26, 6, 9, 12, 7, 8, 27, 8, 28, 29, 30, 31, 10, 11, 32, 13, 14, 33, 34, 35, 36, 16, 15, 37, 38, 39, 40, 41, 42, 43, 44, 17, 45, 18, 46, 19, 20, 22, 47, 21, 48, 23, 23, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 11, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 33, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 45, right 17, rtop 46, rbottom 18, parity opposite, type planar } }, 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 { { -23314, 10, -4 }, { 50597, 10, -4 }, { 36724, 10, -4 }, { 56937, 10, -4 }, { -31258, 10, -4 }, { -2843, 10, -3 }, { -3241, 10, -3 }, { -17909, 10, -4 }, { -45026, 10, -4 }, { -51026, 10, -4 }, { -46256, 10, -4 }, { -21167, 10, -4 }, { -49246, 10, -4 }, { -65888, 10, -4 }, { -56143, 10, -4 }, { -7295, 10, -4 }, { 3252, 10, -4 }, { 17313, 10, -4 }, { 20468, 10, -4 }, { 27466, 10, -4 }, { 40775, 10, -4 }, { 33777, 10, -4 }, { 4393, 10, -3 }, { 56233, 10, -4 }, { 25757, 10, -4 }, { 62139, 10, -4 }, { -29238, 10, -4 }, { -36069, 10, -4 }, { -36852, 10, -4 }, { -12891, 10, -4 }, { -11814, 10, -4 }, { -50908, 10, -4 }, { -45861, 10, -4 }, { -42184, 10, -4 }, { -5673, 10, -3 }, { -40936, 10, -4 }, { -53164, 10, -4 }, { -38587, 10, -4 }, { -70145, 10, -4 }, { -67205, 10, -4 }, { -71763, 10, -4 }, { -66991, 10, -4 }, { -54226, 10, -4 }, { -5254, 10, -3 }, { -6276, 10, -4 }, { 1723, 10, -4 }, { 1242, 10, -3 }, { 25113, 10, -4 }, { 63952, 10, -4 }, { 60852, 10, -4 }, { 4857, 10, -3 }, { 29934, 10, -4 }, { 19029, 10, -4 }, { 20501, 10, -4 }, { 72572, 10, -4 }, { 61779, 10, -4 }, { 56556, 10, -4 } }, y { { 2046, 10, -3 }, { 21393, 10, -4 }, { -24444, 10, -4 }, { -555, 10, -3 }, { -979, 10, -4 }, { -15205, 10, -4 }, { -2282, 10, -3 }, { -20207, 10, -4 }, { 2962, 10, -4 }, { 9562, 10, -4 }, { 11744, 10, -4 }, { 8383, 10, -4 }, { 974, 10, -4 }, { 13097, 10, -4 }, { -1258, 10, -3 }, { 3037, 10, -4 }, { 10715, 10, -4 }, { 6455, 10, -4 }, { -7123, 10, -4 }, { 16001, 10, -4 }, { 1197, 10, -3 }, { -11154, 10, -4 }, { -1607, 10, -4 }, { 25609, 10, -4 }, { -33541, 10, -4 }, { -7153, 10, -4 }, { -20408, 10, -4 }, { -32931, 10, -4 }, { -17529, 10, -4 }, { -13329, 10, -4 }, { -28578, 10, -4 }, { -6057, 10, -4 }, { 1904, 10, -3 }, { 21777, 10, -4 }, { 12879, 10, -4 }, { 7326, 10, -4 }, { 6474, 10, -4 }, { -554, 10, -4 }, { 16632, 10, -4 }, { 21149, 10, -4 }, { 4523, 10, -4 }, { -11547, 10, -4 }, { -18115, 10, -4 }, { -18741, 10, -4 }, { -6806, 10, -4 }, { 20739, 10, -4 }, { -1432, 10, -3 }, { 26615, 10, -4 }, { 33063, 10, -4 }, { 17161, 10, -4 }, { 30193, 10, -4 }, { -43646, 10, -4 }, { -32395, 10, -4 }, { -32871, 10, -4 }, { -10326, 10, -4 }, { 2324, 10, -4 }, { -14837, 10, -4 } }, z { { -563, 10, -4 }, { -1358, 10, -4 }, { -126, 10, -3 }, { -2412, 10, -4 }, { 3517, 10, -4 }, { 4816, 10, -4 }, { 17118, 10, -4 }, { 14275, 10, -4 }, { 5418, 10, -4 }, { -7262, 10, -4 }, { 17866, 10, -4 }, { 583, 10, -4 }, { -1999, 10, -3 }, { -5697, 10, -4 }, { -19326, 10, -4 }, { -115, 10, -3 }, { 2007, 10, -4 }, { 859, 10, -4 }, { 334, 10, -4 }, { 287, 10, -4 }, { -809, 10, -4 }, { -762, 10, -4 }, { -1335, 10, -4 }, { 11048, 10, -4 }, { -616, 10, -4 }, { -1559, 10, -3 }, { -4676, 10, -4 }, { 15807, 10, -4 }, { 25454, 10, -4 }, { 20971, 10, -4 }, { 11088, 10, -4 }, { 7522, 10, -4 }, { -9204, 10, -4 }, { 16273, 10, -4 }, { 20845, 10, -4 }, { 26365, 10, -4 }, { -28641, 10, -4 }, { -22032, 10, -4 }, { -1515, 10, -3 }, { 1605, 10, -4 }, { -2265, 10, -4 }, { -18379, 10, -4 }, { -28582, 10, -4 }, { -11064, 10, -4 }, { -5535, 10, -4 }, { 5941, 10, -4 }, { 1091, 10, -4 }, { 667, 10, -4 }, { 8946, 10, -4 }, { 16254, 10, -4 }, { 17379, 10, -4 }, { -1219, 10, -4 }, { -9185, 10, -4 }, { 8972, 10, -4 }, { -14789, 10, -4 }, { -21054, 10, -4 }, { -2103, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03977F7200000003" }, { 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 { 1010923, 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 { 35532, 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 { "10366900 7 18342736316798995592", "105312 117 16878208802561690631", "10595046 47 18201715159166202693", "10693767 8 18058454197748344030", "10835480 77 18337105760661330904", "11089746 13 17918274255638527656", "11315181 36 17989208157172053377", "12107183 9 17551523141015028161", "12166972 35 14907898327340577905", "12236239 1 17704070702691708605", "12596602 18 16056592162457049010", "12788726 201 17487912102770790841", "13533116 47 18340204081543750283", "13668630 136 17561082496991175855", "14617045 38 18335717004640035658", "15183329 4 18411131403772577421", "15196674 1 18337115660945531114", "15250474 111 18130496449440111279", "15880784 105 17346880069747520946", "17857418 61 18341607083955306951", "19489759 90 15554446271988950465", "20511986 3 18059839684581016901", "20645477 70 18131351891108446462", "21033648 29 17676762090102326917", "21859007 373 17097189659156055012", "23559900 14 18335703870772449840", "29717793 49 17847063264100477348", "300161 21 18335416889331083169", "3004659 81 18333449820501130112", "3545911 37 18261117365319408840", "3633792 109 18336540522386892861", "4015057 19 18340764944401977161", "4073 2 18334580178230481409", "5104073 3 18409453613379183426", "5283173 99 18186793665311814021", "59755656 215 18261676982873905476", "59755656 520 18260828199111370915", "9709674 26 18338805502595320878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50661, 10, -2 }, { 1664, 10, -2 }, { 281, 10, -2 }, { 146, 10, -2 }, { 152, 10, -2 }, { 132, 10, -2 }, { 16, 10, -2 }, { -402, 10, -2 }, { 467, 10, -2 }, { 223, 10, -2 }, { -72, 10, -2 }, { -208, 10, -2 }, { 37, 10, -2 }, { 121, 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 { 1032084, 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 { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 27, 70, 13, 76, 64, 75, 87, 91, 63, 120, 121, 58, 85, 86, 17, 115, 104, 50, 20, 57, 107, 71, 114, 123, 66, 26, 78, 52, 54, 18, 21, 103, 127, 79, 69, 11, 55, 108, 46, 42, 95, 116, 32, 19, 61, 59, 37, 56, 65, 28, 10, 88, 83, 73, 110, 109, 23, 119, 72, 36, 84, 43, 16, 81, 97, 90, 126, 67, 111, 45, 51, 98, 31, 12, 62, 22, 33, 44, 94, 40, 99, 25, 101, 49, 82, 92, 77, 35, 68, 93, 15, 8, 117, 74, 53, 7, 118, 6, 24, 39, 112, 48, 102, 47, 5, 124, 29, 14, 89, 9, 122, 96, 34, 105, 60, 125, 41, 113, 80, 30, 38, 106, 100, 2, 4, 1 } } } } }, 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 { "30", "1 -0.57", "12 0.62", "16 -0.14", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.08", "24 0.28", "25 0.28", "26 0.28", "27 0.1", "28 0.1", "29 0.1", "3 -0.36", "30 0.1", "31 0.1", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.51", "6 0.05", "7 -0.2", "8 -0.2", "9 0.3" } }, { 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 { 106, 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 1 acceptor", "1 14 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }