PC-Compounds ::= { { id { id cid 50904126 }, 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 { s, s, f, o, o, o, o, o, 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, 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, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 4, 5, 9, 17, 17, 21, 32, 16, 26, 31, 27, 31, 14, 15, 16, 18, 44, 12, 13, 16, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 19, 20, 45, 46, 22, 47, 23, 25, 22, 24, 48, 26, 49, 29, 30, 28, 50, 27, 28, 51, 32, 52, 33, 53, 54, 55, 34, 34, 56, 57 }, order { double, double, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, 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, 55, 56, 57 }, conformers { { x { { -25989, 10, -4 }, { 2797, 10, -4 }, { 4852, 10, -3 }, { -22958, 10, -4 }, { -3291, 10, -3 }, { -31621, 10, -4 }, { 24803, 10, -4 }, { 33013, 10, -4 }, { -34197, 10, -4 }, { -29937, 10, -4 }, { -43855, 10, -4 }, { -37113, 10, -4 }, { -49354, 10, -4 }, { -27354, 10, -4 }, { -39184, 10, -4 }, { -34486, 10, -4 }, { -10882, 10, -4 }, { -2098, 10, -3 }, { -7683, 10, -4 }, { -6573, 10, -4 }, { 13051, 10, -4 }, { 6182, 10, -4 }, { 1948, 10, -4 }, { 2709, 10, -3 }, { -1782, 10, -4 }, { 15103, 10, -4 }, { 19791, 10, -4 }, { 11585, 10, -4 }, { 31101, 10, -4 }, { 36647, 10, -4 }, { 36122, 10, -4 }, { 44667, 10, -4 }, { 50214, 10, -4 }, { 54225, 10, -4 }, { -52257, 10, -4 }, { -3194, 10, -3 }, { -45, 10, -1 }, { -58089, 10, -4 }, { -52965, 10, -4 }, { -18701, 10, -4 }, { -23879, 10, -4 }, { -44196, 10, -4 }, { -30916, 10, -4 }, { -33335, 10, -4 }, { -23155, 10, -4 }, { -23187, 10, -4 }, { -14847, 10, -4 }, { 108, 10, -2 }, { -1571, 10, -4 }, { -8434, 10, -4 }, { 15321, 10, -4 }, { 23849, 10, -4 }, { 33713, 10, -4 }, { 3984, 10, -3 }, { 4403, 10, -3 }, { 57656, 10, -4 }, { 64787, 10, -4 } }, y { { 32994, 10, -4 }, { 28349, 10, -4 }, { 1733, 10, -4 }, { 37548, 10, -4 }, { 41534, 10, -4 }, { -16099, 10, -4 }, { -29119, 10, -4 }, { -25566, 10, -4 }, { 17974, 10, -4 }, { -29037, 10, -4 }, { -953, 10, -3 }, { -3864, 10, -4 }, { 1541, 10, -4 }, { 7478, 10, -4 }, { 12622, 10, -4 }, { -18364, 10, -4 }, { 27773, 10, -4 }, { -39131, 10, -4 }, { 23246, 10, -4 }, { -35476, 10, -4 }, { 2253, 10, -3 }, { 20209, 10, -4 }, { -34171, 10, -4 }, { 20701, 10, -4 }, { -33405, 10, -4 }, { -30807, 10, -4 }, { -2878, 10, -3 }, { -30004, 10, -4 }, { 11924, 10, -4 }, { 27714, 10, -4 }, { -25795, 10, -4 }, { 10158, 10, -4 }, { 2595, 10, -3 }, { 1717, 10, -3 }, { -15888, 10, -4 }, { -11508, 10, -4 }, { 124, 10, -4 }, { 597, 10, -3 }, { -2496, 10, -4 }, { 3495, 10, -4 }, { 11701, 10, -4 }, { 20531, 10, -4 }, { 8825, 10, -4 }, { -30303, 10, -4 }, { -4065, 10, -3 }, { -4853, 10, -3 }, { 22276, 10, -4 }, { 16518, 10, -4 }, { -35723, 10, -4 }, { -34466, 10, -4 }, { -284, 10, -2 }, { 6262, 10, -4 }, { 34618, 10, -4 }, { -15912, 10, -4 }, { -33184, 10, -4 }, { 31413, 10, -4 }, { 15793, 10, -4 } }, z { { 4047, 10, -4 }, { 684, 10, -3 }, { 19717, 10, -4 }, { 17439, 10, -4 }, { -5358, 10, -4 }, { -15823, 10, -4 }, { -17514, 10, -4 }, { 4862, 10, -4 }, { 4987, 10, -4 }, { 3458, 10, -4 }, { 3614, 10, -4 }, { 16124, 10, -4 }, { -5398, 10, -4 }, { 13065, 10, -4 }, { -8003, 10, -4 }, { -4096, 10, -4 }, { -3443, 10, -4 }, { -1708, 10, -4 }, { -16055, 10, -4 }, { 414, 10, -4 }, { -5578, 10, -4 }, { -1729, 10, -3 }, { -10578, 10, -4 }, { -2751, 10, -4 }, { 1347, 10, -3 }, { -8119, 10, -4 }, { 4658, 10, -4 }, { 15683, 10, -4 }, { 7321, 10, -4 }, { -10106, 10, -4 }, { -9217, 10, -4 }, { 1004, 10, -3 }, { -7385, 10, -4 }, { 2685, 10, -4 }, { 6722, 10, -4 }, { 2201, 10, -3 }, { 22652, 10, -4 }, { -424, 10, -4 }, { -14934, 10, -4 }, { 7661, 10, -4 }, { 22551, 10, -4 }, { -13675, 10, -4 }, { -14032, 10, -4 }, { 12941, 10, -4 }, { -12342, 10, -4 }, { 3473, 10, -4 }, { -24105, 10, -4 }, { -26364, 10, -4 }, { -2072, 10, -3 }, { 22006, 10, -4 }, { 25732, 10, -4 }, { 13118, 10, -4 }, { -17978, 10, -4 }, { -12156, 10, -4 }, { -10945, 10, -4 }, { -13105, 10, -4 }, { 4805, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3E00000001" }, { 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 { 688279, 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 { 55998, 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 { "10864689 126 17690284811940083790", "11513181 2 18202282489722951430", "12156800 1 17973475327390120390", "12422481 6 18339903979948395034", "12788726 201 18122065562061461548", "12978246 48 18337389451845778691", "13122387 1 16679785135215982503", "1361 2 17474104298669200785", "14251757 5 18048605008049959980", "144659 178 18192160506063330148", "14647877 51 18341055116866693262", "14725015 67 17617377724552444163", "15001296 14 18336829697828092921", "15297060 5 18129390456648260890", "17627616 140 18334575754630866386", "19930381 70 16752967534118237489", "20764821 26 18264202509242722726", "21133410 38 18201446835764143227", "21796203 349 17329467971866618754", "22113638 7 17835800076985185079", "238918 7 18271805770031060438", "25265897 201 17341554950773095055", "3027735 51 18411414029737615865", "338550 245 18408042910054418988", "354706 109 18049972577081506640", "373842 8 18336262452470103906", "4112364 45 17554083986229568265", "463206 1 18193838378234487819", "6287921 2 18270123400738369538", "9543594 6 18338801109165186222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66082, 10, -2 }, { 984, 10, -2 }, { 692, 10, -2 }, { 16, 10, -1 }, { 473, 10, -2 }, { 243, 10, -2 }, { -11, 10, -2 }, { -382, 10, -2 }, { -83, 10, -2 }, { -88, 10, -2 }, { 37, 10, -2 }, { 21, 10, -2 }, { 6, 10, -2 }, { -41, 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 { 1419018, 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 { 3684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 128, 68, 7, 121, 115, 88, 81, 123, 83, 82, 5, 138, 73, 122, 109, 37, 17, 89, 130, 113, 9, 70, 41, 78, 71, 144, 57, 104, 20, 54, 61, 45, 139, 63, 126, 118, 24, 137, 100, 6, 112, 119, 27, 3, 40, 117, 93, 2, 66, 143, 92, 32, 72, 84, 58, 140, 136, 10, 42, 124, 21, 85, 98, 15, 99, 101, 79, 145, 134, 59, 16, 125, 34, 91, 120, 75, 52, 48, 131, 44, 103, 62, 65, 30, 22, 14, 110, 18, 74, 38, 95, 135, 49, 69, 80, 33, 67, 114, 43, 51, 86, 127, 23, 116, 133, 129, 47, 87, 60, 102, 4, 94, 105, 19, 111, 76, 46, 12, 90, 28, 50, 96, 55, 108, 31, 132, 106, 39, 53, 142, 77, 97, 8, 35, 25, 56, 29, 13, 107, 64, 11, 36, 26 } } } } }, 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 1.5", "10 -0.73", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 -0.02", "18 0.44", "19 -0.15", "2 -0.08", "20 -0.14", "21 -0.01", "22 -0.15", "23 -0.15", "24 0.05", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.56", "32 0.19", "33 -0.15", "34 -0.15", "4 -0.65", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "6 -0.57", "7 -0.36", "8 -0.36", "9 -0.85" } }, { 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 { 88, 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 { "11", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 17 19 21 22 rings", "5 7 8 26 27 31 rings", "6 20 23 25 26 27 28 rings", "6 24 29 30 32 33 34 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 34, 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 2 } } }