PC-Compounds ::= { { id { id cid 54697694 }, 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, 58, 59, 60, 61, 62 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 19, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 16, 59, 14, 20, 22, 9, 11, 14, 7, 19, 28, 20, 24, 18, 22, 44, 10, 35, 36, 12, 37, 38, 13, 21, 17, 39, 40, 16, 23, 15, 16, 22, 25, 41, 42, 19, 20, 26, 27, 43, 29, 45, 30, 31, 46, 47, 48, 49, 50, 51, 29, 55, 52, 53, 54, 56, 32, 57, 33, 58, 34, 60, 34, 61, 62 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 11178, 10, -4 }, { 16233, 10, -4 }, { -25245, 10, -4 }, { -4709, 10, -4 }, { 34831, 10, -4 }, { -45401, 10, -4 }, { -44316, 10, -4 }, { -9815, 10, -4 }, { 4341, 10, -3 }, { 52397, 10, -4 }, { 4048, 10, -3 }, { 61396, 10, -4 }, { 32311, 10, -4 }, { 214, 10, -2 }, { 12835, 10, -4 }, { 18094, 10, -4 }, { 70676, 10, -4 }, { -23296, 10, -4 }, { -32487, 10, -4 }, { -30718, 10, -4 }, { 54045, 10, -4 }, { -1438, 10, -4 }, { 37908, 10, -4 }, { -55133, 10, -4 }, { 7941, 10, -3 }, { -3008, 10, -3 }, { 59429, 10, -4 }, { -55204, 10, -4 }, { 51361, 10, -4 }, { -54137, 10, -4 }, { -66776, 10, -4 }, { -64785, 10, -4 }, { -77424, 10, -4 }, { -76429, 10, -4 }, { 49106, 10, -4 }, { 37149, 10, -4 }, { 46134, 10, -4 }, { 58608, 10, -4 }, { 674, 10, -2 }, { 55203, 10, -4 }, { 64754, 10, -4 }, { 7708, 10, -3 }, { 60841, 10, -4 }, { -5816, 10, -4 }, { 31996, 10, -4 }, { 85694, 10, -4 }, { 73303, 10, -4 }, { 85972, 10, -4 }, { -33272, 10, -4 }, { -19517, 10, -4 }, { -35686, 10, -4 }, { -58135, 10, -4 }, { -50934, 10, -4 }, { -64326, 10, -4 }, { 69907, 10, -4 }, { 55489, 10, -4 }, { -45373, 10, -4 }, { -67809, 10, -4 }, { 16378, 10, -4 }, { -64039, 10, -4 }, { -8646, 10, -3 }, { -84718, 10, -4 } }, y { { -28368, 10, -4 }, { 17126, 10, -4 }, { 13225, 10, -4 }, { 5894, 10, -4 }, { 3313, 10, -4 }, { -14521, 10, -4 }, { -748, 10, -4 }, { -10447, 10, -4 }, { 14065, 10, -4 }, { 19583, 10, -4 }, { -9653, 10, -4 }, { 30768, 10, -4 }, { -20018, 10, -4 }, { 6052, 10, -4 }, { -5173, 10, -4 }, { -17401, 10, -4 }, { 36041, 10, -4 }, { -9858, 10, -4 }, { -19376, 10, -4 }, { 2529, 10, -4 }, { -1231, 10, -3 }, { -2539, 10, -4 }, { -32788, 10, -4 }, { 8321, 10, -4 }, { 47394, 10, -4 }, { -33665, 10, -4 }, { -25017, 10, -4 }, { -22329, 10, -4 }, { -35262, 10, -4 }, { 21148, 10, -4 }, { 442, 10, -3 }, { 30076, 10, -4 }, { 13346, 10, -4 }, { 26174, 10, -4 }, { 10564, 10, -4 }, { 22223, 10, -4 }, { 23494, 10, -4 }, { 11785, 10, -4 }, { 27028, 10, -4 }, { 38959, 10, -4 }, { 39615, 10, -4 }, { 27941, 10, -4 }, { -4788, 10, -4 }, { -18315, 10, -4 }, { -41204, 10, -4 }, { 44074, 10, -4 }, { 55803, 10, -4 }, { 51005, 10, -4 }, { -40263, 10, -4 }, { -3573, 10, -3 }, { -36323, 10, -4 }, { -31176, 10, -4 }, { -25675, 10, -4 }, { -16805, 10, -4 }, { -26889, 10, -4 }, { -45185, 10, -4 }, { 24463, 10, -4 }, { -5329, 10, -4 }, { -32441, 10, -4 }, { 40044, 10, -4 }, { 10342, 10, -4 }, { 33125, 10, -4 } }, z { { 924, 10, -3 }, { -4206, 10, -4 }, { 4005, 10, -4 }, { 1354, 10, -3 }, { -514, 10, -3 }, { -1579, 10, -4 }, { 1158, 10, -4 }, { -236, 10, -3 }, { -10095, 10, -4 }, { 908, 10, -4 }, { -3109, 10, -4 }, { -4344, 10, -4 }, { 1672, 10, -4 }, { -2549, 10, -4 }, { 2531, 10, -4 }, { 452, 10, -3 }, { 6595, 10, -4 }, { -1634, 10, -4 }, { -368, 10, -3 }, { 1879, 10, -4 }, { -5781, 10, -4 }, { 5268, 10, -4 }, { 3669, 10, -4 }, { -92, 10, -4 }, { 1498, 10, -4 }, { -7222, 10, -4 }, { -3748, 10, -4 }, { 5905, 10, -4 }, { 98, 10, -3 }, { 5295, 10, -4 }, { -6707, 10, -4 }, { 4068, 10, -4 }, { -7935, 10, -4 }, { -2548, 10, -4 }, { -18781, 10, -4 }, { -13907, 10, -4 }, { 9033, 10, -4 }, { 5421, 10, -4 }, { -12727, 10, -4 }, { -8199, 10, -4 }, { 151, 10, -2 }, { 10275, 10, -4 }, { -9649, 10, -4 }, { -7407, 10, -4 }, { 7181, 10, -4 }, { -6828, 10, -4 }, { -1943, 10, -4 }, { 9479, 10, -4 }, { 907, 10, -4 }, { -9188, 10, -4 }, { -16244, 10, -4 }, { 153, 10, -4 }, { 15431, 10, -4 }, { 8286, 10, -4 }, { -5908, 10, -4 }, { 2534, 10, -4 }, { 10764, 10, -4 }, { -11379, 10, -4 }, { 16371, 10, -4 }, { 8316, 10, -4 }, { -13161, 10, -4 }, { -3509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03429EDE00000001" }, { 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 { 1230987, 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 { 50807, 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 { "10050765 1 18410574015259082851", "10411042 1 17904199223283909426", "10554248 39 18270955748473537039", "10595046 47 18340205292656306895", "10835480 77 18409445916450109141", "10906281 52 17677060173891715844", "11007060 377 18333737910307914355", "11135609 127 18412820283587043836", "11135609 187 18339644568113097648", "12013929 29 18200035023858730369", "12107183 9 18265895744391696835", "12236239 1 18341050718271614171", "13073987 5 18408890667557574879", "13248334 5 18337671924421304138", "13726171 33 17845955016060529817", "14117953 113 18126850400242440686", "14118638 360 18339078302160008927", "14347424 109 18336542725340651092", "14790565 3 18267307530596429513", "15001296 14 18335699403742594682", "15183329 4 18338518522024034947", "15276724 80 18336543807382922501", "15347591 1 18411136956701814267", "15400415 2 18408605876544520847", "15439362 3 18409449215823476594", "1577012 14 18413671297308276837", "15840311 113 18261116232097084645", "16994733 274 18261389013796666336", "19053607 189 18267857458336338064", "20511986 3 18271803553511132260", "20554085 129 17987228019368730952", "21033648 144 18334003996263783645", "21033648 29 17458632232803695658", "21298829 104 18336266833532113140", "22311459 1 18193557761877410802", "23559900 14 18341043047660406011", "24771293 8 18188488111768049268", "249057 25 17845097272431817656", "249057 3 18337392625874544287", "255183 451 17695352473876305294", "3004659 81 18339358552654386955", "335352 9 18339080372107587463", "3411729 13 18335134337366977680", "3918712 181 18270959184991861816", "4017518 198 17417245420875856991", "4073 2 18261395593295777267", "4144715 1 18260559956375355971", "5104073 3 18113900463747998443", "5265222 85 18343302600375428479", "6328613 192 18411982438662808385", "6898599 12 18342175622131088599", "99344 41 18338515348159747932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6563, 10, -1 }, { 2305, 10, -2 }, { 518, 10, -2 }, { 85, 10, -2 }, { 995, 10, -2 }, { 206, 10, -2 }, { -2, 10, -2 }, { 2166, 10, -2 }, { 197, 10, -2 }, { -923, 10, -2 }, { -38, 10, -2 }, { 4, 10, -2 }, { 2, 10, -2 }, { 4, 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 { 1419235, 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 { 3581, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 20, 7, 61, 22, 48, 46, 12, 58, 45, 33, 9, 32, 28, 44, 10, 2, 30, 29, 55, 23, 67, 70, 69, 50, 63, 13, 65, 54, 19, 16, 27, 38, 53, 62, 66, 15, 39, 71, 49, 14, 25, 52, 37, 24, 42, 5, 40, 72, 36, 59, 47, 6, 51, 34, 57, 56, 4, 35, 43, 17, 21, 68, 60, 31, 26, 11, 18, 3, 41, 8 } } } } }, 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 { "41", "1 -0.53", "11 0.12", "13 0.03", "14 0.62", "15 0.03", "16 0.05", "18 0.12", "19 -0.04", "2 -0.57", "20 0.62", "21 -0.15", "22 0.62", "23 -0.15", "24 0.12", "26 0.14", "27 -0.15", "28 0.37", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "43 0.15", "44 0.37", "45 0.15", "5 -0.48", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "6 -0.49", "60 0.15", "61 0.15", "62 0.15", "7 -0.16", "8 -0.54", "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 { 8, 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 { "10", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "5 6 7 18 19 20 rings", "6 11 13 21 23 27 29 rings", "6 24 30 31 32 33 34 rings", "6 5 11 13 14 15 16 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 7 } } }