PC-Compounds ::= { { id { id cid 56593111 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 13, 43, 12, 10, 11, 12, 5, 6, 12, 14, 17, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 18, 20, 19, 21, 38, 22, 39, 23, 40, 24, 41, 25, 42, 26, 44, 27, 45, 26, 46, 27, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -23181, 10, -4 }, { 36789, 10, -4 }, { 33989, 10, -4 }, { 16169, 10, -4 }, { 7811, 10, -4 }, { 11173, 10, -4 }, { 40774, 10, -4 }, { 26985, 10, -4 }, { 47244, 10, -4 }, { 27797, 10, -4 }, { 47404, 10, -4 }, { 29776, 10, -4 }, { -1559, 10, -3 }, { -3448, 10, -4 }, { -13355, 10, -4 }, { -26244, 10, -4 }, { -1414, 10, -4 }, { -14905, 10, -4 }, { -39109, 10, -4 }, { -9825, 10, -4 }, { -22805, 10, -4 }, { -12927, 10, -4 }, { -48536, 10, -4 }, { -7846, 10, -4 }, { -32231, 10, -4 }, { -9398, 10, -4 }, { -45096, 10, -4 }, { 39884, 10, -4 }, { 47232, 10, -4 }, { 22947, 10, -4 }, { 20124, 10, -4 }, { 41597, 10, -4 }, { 57456, 10, -4 }, { 34109, 10, -4 }, { 17977, 10, -4 }, { 51225, 10, -4 }, { 53983, 10, -4 }, { -8195, 10, -4 }, { -17277, 10, -4 }, { -42025, 10, -4 }, { -8434, 10, -4 }, { -12885, 10, -4 }, { -26891, 10, -4 }, { -14044, 10, -4 }, { -58553, 10, -4 }, { -5061, 10, -4 }, { -29549, 10, -4 }, { -7828, 10, -4 }, { -52433, 10, -4 } }, y { { -276, 10, -3 }, { -25368, 10, -4 }, { -6648, 10, -4 }, { -16803, 10, -4 }, { -6566, 10, -4 }, { -26427, 10, -4 }, { 18488, 10, -4 }, { 12118, 10, -4 }, { 14069, 10, -4 }, { -303, 10, -3 }, { -1142, 10, -4 }, { -16895, 10, -4 }, { -2083, 10, -4 }, { -10297, 10, -4 }, { 13417, 10, -4 }, { -6915, 10, -4 }, { -22329, 10, -4 }, { 19314, 10, -4 }, { -1526, 10, -4 }, { 2124, 10, -3 }, { -1658, 10, -3 }, { 33035, 10, -4 }, { -5804, 10, -4 }, { 3496, 10, -3 }, { -20858, 10, -4 }, { 40858, 10, -4 }, { -1547, 10, -3 }, { 29406, 10, -4 }, { 15611, 10, -4 }, { 14688, 10, -4 }, { 1622, 10, -3 }, { 18377, 10, -4 }, { 17981, 10, -4 }, { -7295, 10, -4 }, { -7698, 10, -4 }, { -3961, 10, -4 }, { -5667, 10, -4 }, { -282, 10, -2 }, { 13558, 10, -4 }, { 6012, 10, -4 }, { 16833, 10, -4 }, { -20944, 10, -4 }, { -11721, 10, -4 }, { 37616, 10, -4 }, { -1607, 10, -4 }, { 41047, 10, -4 }, { -28362, 10, -4 }, { 51536, 10, -4 }, { -18795, 10, -4 } }, z { { -2169, 10, -3 }, { -9125, 10, -4 }, { 4731, 10, -4 }, { -6895, 10, -4 }, { -3854, 10, -4 }, { -15087, 10, -4 }, { 17302, 10, -4 }, { 19087, 10, -4 }, { 4173, 10, -4 }, { 17581, 10, -4 }, { 2818, 10, -4 }, { -3727, 10, -4 }, { -9069, 10, -4 }, { -9959, 10, -4 }, { -7314, 10, -4 }, { 1493, 10, -4 }, { -1676, 10, -3 }, { 5232, 10, -4 }, { 1392, 10, -4 }, { -18308, 10, -4 }, { 10942, 10, -4 }, { 6782, 10, -4 }, { 10742, 10, -4 }, { -16759, 10, -4 }, { 20292, 10, -4 }, { -4214, 10, -4 }, { 20192, 10, -4 }, { 17523, 10, -4 }, { 25689, 10, -4 }, { 2894, 10, -3 }, { 11577, 10, -4 }, { -4192, 10, -4 }, { 3538, 10, -4 }, { 25479, 10, -4 }, { 18703, 10, -4 }, { -7057, 10, -4 }, { 10331, 10, -4 }, { -22773, 10, -4 }, { 14124, 10, -4 }, { -5872, 10, -4 }, { -28142, 10, -4 }, { 11464, 10, -4 }, { -2249, 10, -3 }, { 16566, 10, -4 }, { 10667, 10, -4 }, { -25311, 10, -4 }, { 27672, 10, -4 }, { -3002, 10, -4 }, { 27477, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8AD700000001" }, { 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 { 863974, 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 { 45732, 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 { "10165383 225 17988084503960134272", "10366900 7 18267307538527617887", "10498660 4 18054761113845725412", "10764073 3 17627254272611624625", "11221954 11 18053647097791728220", "12156800 1 15547475299206846360", "12422481 6 18339941315877721905", "12633257 1 18044387247407560467", "133893 2 17540242572953027231", "13583140 156 18117825617364916506", "14081887 123 18114177501918022915", "14223421 5 18338797801845196006", "14468879 13 18195785423763415309", "14787075 74 17387982116739014042", "14840074 17 18267304424855637092", "14955137 171 18051145966204272688", "15163728 17 13756981189729348267", "15806764 133 17701273416704557830", "15840311 113 17487083093469671273", "17974551 9 17327685728048024714", "17980427 23 18131085826975891505", "20600515 1 17822018614086347127", "21049683 118 17610887999008958233", "21315764 371 16660364805364371960", "23557571 272 18187365411104737808", "23559900 14 18041285344110868318", "238 59 17413267396907342596", "3187 122 18333728013796201181", "3380486 145 18339915013491992303", "3493558 16 17486511303888674441", "350125 39 18271808961107105540", "3797600 57 17749956699411636900", "392239 28 18040436637308611704", "44802255 64 12750964415834493872", "469060 322 18055044774327663430", "474 4 17346884463473366602", "5252454 2 17845361306252902250", "6004065 56 18339076103685340655", "70251023 43 18056742266047937959", "81228 2 17974030370245373957", "9981440 41 17838297879814730802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52398, 10, -2 }, { 858, 10, -2 }, { 408, 10, -2 }, { 213, 10, -2 }, { 407, 10, -2 }, { 384, 10, -2 }, { 11, 10, -2 }, { -303, 10, -2 }, { 535, 10, -2 }, { -55, 10, -2 }, { -118, 10, -2 }, { -45, 10, -2 }, { -31, 10, -2 }, { 257, 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 { 1136379, 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 { 2833, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 50, 88, 79, 49, 56, 68, 100, 9, 85, 53, 106, 92, 86, 48, 42, 104, 87, 65, 73, 77, 16, 105, 19, 108, 103, 91, 39, 94, 61, 66, 30, 93, 26, 89, 13, 31, 60, 4, 97, 83, 58, 27, 40, 6, 21, 7, 34, 41, 98, 47, 57, 17, 29, 64, 80, 62, 107, 101, 11, 5, 72, 36, 67, 20, 3, 78, 33, 45, 76, 84, 69, 38, 59, 81, 44, 22, 74, 37, 24, 8, 82, 2, 18, 10, 14, 43, 15, 102, 23, 32, 55, 90, 99, 75, 46, 25, 109, 52, 51, 95, 63, 54, 35, 70, 12, 28, 71 } } } } }, 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 { "36", "1 -0.68", "10 0.3", "11 0.3", "12 0.64", "13 0.75", "14 0.11", "15 -0.14", "16 -0.14", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.66", "38 0.15", "39 0.15", "4 0.83", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.71", "6 -0.71" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "5 4 5 6 14 17 rings", "6 15 18 20 22 24 26 rings", "6 16 19 21 23 25 27 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 27, 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 } } }