PC-Compounds ::= { { id { id cid 72200981 }, 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 }, element { br, p, o, o, o, o, o, 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 }, charge { { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 5, 6, 7, 24, 14, 16, 20, 23, 9, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 18, 19, 18, 20, 21, 46, 22, 49, 47, 48, 22, 50, 51, 24, 25, 26, 27, 52, 28, 53, 28, 54 }, order { 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, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -64851, 10, -4 }, { -16954, 10, -4 }, { 33759, 10, -4 }, { -17108, 10, -4 }, { -21272, 10, -4 }, { -1652, 10, -3 }, { -3425, 10, -4 }, { 46234, 10, -4 }, { 36822, 10, -4 }, { 41252, 10, -4 }, { 23041, 10, -4 }, { 51115, 10, -4 }, { 14327, 10, -4 }, { 46063, 10, -4 }, { 752, 10, -4 }, { 24713, 10, -4 }, { 1832, 10, -4 }, { 11042, 10, -4 }, { 29176, 10, -4 }, { -12783, 10, -4 }, { 6295, 10, -4 }, { 19966, 10, -4 }, { -27896, 10, -4 }, { -29186, 10, -4 }, { -37621, 10, -4 }, { -40203, 10, -4 }, { -48639, 10, -4 }, { -4993, 10, -3 }, { 47679, 10, -4 }, { 56053, 10, -4 }, { 35681, 10, -4 }, { 4155, 10, -3 }, { 31537, 10, -4 }, { 39781, 10, -4 }, { 17918, 10, -4 }, { 24211, 10, -4 }, { 60853, 10, -4 }, { 52561, 10, -4 }, { 19347, 10, -4 }, { 12891, 10, -4 }, { 44988, 10, -4 }, { 53365, 10, -4 }, { 1833, 10, -4 }, { -5382, 10, -4 }, { -4611, 10, -4 }, { 7622, 10, -4 }, { -14383, 10, -4 }, { -18427, 10, -4 }, { 39728, 10, -4 }, { -761, 10, -4 }, { 23438, 10, -4 }, { -37169, 10, -4 }, { -41279, 10, -4 }, { -56161, 10, -4 } }, y { { -14575, 10, -4 }, { -11888, 10, -4 }, { 14415, 10, -4 }, { 16961, 10, -4 }, { -26653, 10, -4 }, { -4422, 10, -4 }, { -10941, 10, -4 }, { -26084, 10, -4 }, { -36972, 10, -4 }, { -11883, 10, -4 }, { -3682, 10, -3 }, { -1443, 10, -4 }, { -48322, 10, -4 }, { 12724, 10, -4 }, { -4846, 10, -3 }, { 23108, 10, -4 }, { 29891, 10, -4 }, { 21043, 10, -4 }, { 34022, 10, -4 }, { 27685, 10, -4 }, { 40806, 10, -4 }, { 42872, 10, -4 }, { 974, 10, -3 }, { -376, 10, -3 }, { 15989, 10, -4 }, { -11011, 10, -4 }, { 8739, 10, -4 }, { -4762, 10, -4 }, { -27441, 10, -4 }, { -2744, 10, -3 }, { -35876, 10, -4 }, { -46722, 10, -4 }, { -10384, 10, -4 }, { -10534, 10, -4 }, { -2737, 10, -3 }, { -37592, 10, -4 }, { -2701, 10, -4 }, { -2999, 10, -4 }, { -57898, 10, -4 }, { -47394, 10, -4 }, { 14139, 10, -4 }, { 19919, 10, -4 }, { -49879, 10, -4 }, { -5664, 10, -3 }, { -39076, 10, -4 }, { 12513, 10, -4 }, { 25606, 10, -4 }, { 36727, 10, -4 }, { 36156, 10, -4 }, { 47781, 10, -4 }, { 51407, 10, -4 }, { 26534, 10, -4 }, { -21528, 10, -4 }, { 13769, 10, -4 } }, z { { 14458, 10, -4 }, { -13922, 10, -4 }, { 10404, 10, -4 }, { -5193, 10, -4 }, { -15688, 10, -4 }, { -27463, 10, -4 }, { -6448, 10, -4 }, { 3408, 10, -4 }, { -1827, 10, -4 }, { 629, 10, -4 }, { 4822, 10, -4 }, { 5846, 10, -4 }, { -246, 10, -4 }, { 3501, 10, -4 }, { 66, 10, -2 }, { 4879, 10, -4 }, { 1111, 10, -4 }, { 6722, 10, -4 }, { -2575, 10, -4 }, { 3089, 10, -4 }, { -6342, 10, -4 }, { -8183, 10, -4 }, { -805, 10, -4 }, { -4069, 10, -4 }, { 7002, 10, -4 }, { 473, 10, -4 }, { 11541, 10, -4 }, { 8277, 10, -4 }, { 14197, 10, -4 }, { -129, 10, -3 }, { -12682, 10, -4 }, { -115, 10, -4 }, { 5445, 10, -4 }, { -10154, 10, -4 }, { 276, 10, -3 }, { 15699, 10, -4 }, { 977, 10, -4 }, { 16608, 10, -4 }, { 156, 10, -3 }, { -11075, 10, -4 }, { -7332, 10, -4 }, { 7372, 10, -4 }, { 17401, 10, -4 }, { 2697, 10, -4 }, { 4904, 10, -4 }, { 12534, 10, -4 }, { 13761, 10, -4 }, { 499, 10, -4 }, { -3999, 10, -4 }, { -10775, 10, -4 }, { -13933, 10, -4 }, { 9548, 10, -4 }, { -2015, 10, -4 }, { 17565, 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 "044DB31500000004" }, { 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 { 713994, 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 { 60954, 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 { "11059048 146 17977952607236360726", "11135926 11 18192702570013128164", "12107183 9 18268443347636520225", "12422481 6 18057614152787664961", "12925494 130 18195525883791392561", "13383661 66 17628655067901062630", "13551218 46 18340490058031510585", "1361 2 18337955687586559194", "14784336 7 17772456031773478251", "15320467 1 18410013277440620578", "16067690 210 15698002924668119922", "161222 619 18264788699075117235", "1813 80 17967813855713978836", "19319366 153 18053951933017070737", "19930381 70 18337107865289972426", "20764821 26 18048313637690034914", "20775530 9 18269546149197843636", "325973 47 17906166605376838970", "3737641 26 18340485548447516992", "44880168 125 17130420178319870438", "463206 1 18268989963617518616", "5309563 4 18337394820755592634", "56633871 153 18343017791849578575", "6422251 121 18189335667322963291", "6433294 58 18052250696945183618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55667, 10, -2 }, { 1159, 10, -2 }, { 714, 10, -2 }, { 131, 10, -2 }, { 736, 10, -2 }, { 357, 10, -2 }, { -65, 10, -2 }, { 434, 10, -2 }, { 498, 10, -2 }, { -775, 10, -2 }, { -27, 10, -2 }, { 116, 10, -2 }, { 29, 10, -2 }, { -31, 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 { 1113606, 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 { 3332, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 185, 78, 59, 152, 43, 137, 166, 135, 162, 155, 148, 126, 181, 70, 179, 161, 51, 178, 103, 183, 48, 44, 167, 132, 75, 105, 38, 72, 129, 117, 176, 122, 139, 121, 150, 26, 91, 32, 83, 118, 74, 80, 101, 160, 84, 2, 39, 130, 64, 93, 57, 1, 7, 128, 170, 116, 56, 108, 67, 31, 106, 61, 73, 107, 163, 169, 171, 87, 69, 20, 124, 19, 94, 76, 104, 85, 13, 131, 36, 142, 157, 37, 52, 125, 141, 6, 42, 71, 62, 50, 115, 182, 140, 113, 173, 168, 46, 156, 77, 145, 112, 60, 8, 90, 68, 123, 184, 5, 154, 49, 102, 63, 27, 92, 15, 136, 111, 40, 47, 159, 86, 14, 133, 144, 16, 65, 58, 99, 110, 25, 180, 55, 53, 177, 174, 22, 97, 66, 17, 153, 28, 33, 151, 120, 45, 21, 18, 134, 165, 164, 81, 9, 114, 100, 29, 175, 11, 149, 30, 127, 3, 172, 41, 10, 79, 23, 89, 82, 35, 138, 146, 147, 109, 143, 95, 12, 54, 88, 24, 158, 96, 98, 119, 34 } } } } }, 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 { "28", "1 -0.11", "14 0.28", "16 0.08", "17 -0.14", "18 -0.15", "19 -0.15", "2 1.24", "20 0.42", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "3 -0.36", "4 -0.36", "46 0.15", "49 0.15", "5 -1.03", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -1.03", "7 -1.03" } }, { 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 { 12, 10, 0 } }, { 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 { "12", "1 1 hydrophobe", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 8 10 12 hydrophobe", "3 9 11 13 hydrophobe", "4 2 5 6 7 anion", "6 16 17 18 19 21 22 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }