PC-Compounds ::= { { id { id cid 57470306 }, 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 }, element { o, o, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 16, 43, 16, 44, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 16, 42 }, order { 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, single, single, single, single, single, double, 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 }, conformers { { x { { 68618, 10, -4 }, { 80521, 10, -4 }, { -16959, 10, -4 }, { -29723, 10, -4 }, { -4161, 10, -4 }, { -42101, 10, -4 }, { 8621, 10, -4 }, { -54898, 10, -4 }, { 21418, 10, -4 }, { -67582, 10, -4 }, { 34235, 10, -4 }, { -80429, 10, -4 }, { 4663, 10, -3 }, { -9275, 10, -3 }, { 59229, 10, -4 }, { 69331, 10, -4 }, { -17516, 10, -4 }, { -16355, 10, -4 }, { -29035, 10, -4 }, { -30661, 10, -4 }, { -4496, 10, -4 }, { -3832, 10, -4 }, { -42694, 10, -4 }, { -4123, 10, -3 }, { 831, 10, -3 }, { 8943, 10, -4 }, { -54171, 10, -4 }, { -55771, 10, -4 }, { 21615, 10, -4 }, { 21136, 10, -4 }, { -68054, 10, -4 }, { -6692, 10, -3 }, { 33881, 10, -4 }, { 34794, 10, -4 }, { -80314, 10, -4 }, { -81006, 10, -4 }, { 4659, 10, -3 }, { 46241, 10, -4 }, { -93308, 10, -4 }, { -101826, 10, -4 }, { -92617, 10, -4 }, { 6011, 10, -3 }, { 76821, 10, -4 }, { 86437, 10, -4 } }, y { { -13834, 10, -4 }, { 6712, 10, -4 }, { 4277, 10, -4 }, { -3597, 10, -4 }, { -282, 10, -3 }, { 3603, 10, -4 }, { 4722, 10, -4 }, { -4104, 10, -4 }, { -237, 10, -3 }, { 2504, 10, -4 }, { 4991, 10, -4 }, { -4794, 10, -4 }, { -2148, 10, -4 }, { 2554, 10, -4 }, { 4896, 10, -4 }, { -591, 10, -4 }, { 1412, 10, -3 }, { 6073, 10, -4 }, { -13585, 10, -4 }, { -4961, 10, -4 }, { -4205, 10, -4 }, { -12838, 10, -4 }, { 13683, 10, -4 }, { 4742, 10, -4 }, { 14762, 10, -4 }, { 6049, 10, -4 }, { -14284, 10, -4 }, { -5068, 10, -4 }, { -12491, 10, -4 }, { -3506, 10, -4 }, { 12834, 10, -4 }, { 3068, 10, -4 }, { 15272, 10, -4 }, { 5641, 10, -4 }, { -14964, 10, -4 }, { -5675, 10, -4 }, { -12595, 10, -4 }, { -2303, 10, -4 }, { 12646, 10, -4 }, { -2836, 10, -4 }, { 3376, 10, -4 }, { 15321, 10, -4 }, { -15845, 10, -4 }, { 754, 10, -4 } }, z { { -7592, 10, -4 }, { -7139, 10, -4 }, { 473, 10, -4 }, { 3521, 10, -4 }, { 5019, 10, -4 }, { -1911, 10, -4 }, { 1262, 10, -4 }, { 1413, 10, -4 }, { 582, 10, -3 }, { -4057, 10, -4 }, { 1834, 10, -4 }, { -118, 10, -4 }, { 7298, 10, -4 }, { -5179, 10, -4 }, { 3128, 10, -4 }, { -3772, 10, -4 }, { 5285, 10, -4 }, { -10335, 10, -4 }, { -956, 10, -4 }, { 14361, 10, -4 }, { 15895, 10, -4 }, { 56, 10, -3 }, { 2368, 10, -4 }, { -12783, 10, -4 }, { 567, 10, -3 }, { -9622, 10, -4 }, { -2613, 10, -4 }, { 12308, 10, -4 }, { 1591, 10, -4 }, { 16729, 10, -4 }, { -386, 10, -4 }, { -14993, 10, -4 }, { 5652, 10, -4 }, { -9105, 10, -4 }, { -4201, 10, -4 }, { 10792, 10, -4 }, { 3989, 10, -4 }, { 18257, 10, -4 }, { -975, 10, -4 }, { -2287, 10, -4 }, { -16094, 10, -4 }, { 6126, 10, -4 }, { -12405, 10, -4 }, { -12036, 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 "036CED6200000001" }, { 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 { -15106, 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 { 20333, 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 { "10066227 49 17988365858346114206", "11315181 36 17748829618926988049", "11638347 137 10303821977702918884", "12091667 2 17167579393951567857", "14123256 10 17458062664057608325", "14251764 18 16989129738367580139", "14251764 46 18410573989446418434", "14428016 248 16588028992109218573", "14729087 3 10881392137375853223", "155225 1 16225766324093623388", "15690457 1 14333125269303068045", "16120349 18 12107795124241233430", "17834076 25 16845291648664891033", "18006028 8 17775566442404293617", "20281389 69 15213295331550253572", "20621476 8 18343017783787119109", "20735858 18 11167943562749169417", "21095086 128 17418371407456367663", "21130983 4 13551193281838475110", "21150785 3 17894631456700200292", "21315763 28 14333408960915420323", "23035841 295 15697997444553170807", "23521765 1 18342455950409130745", "246663 6 16845856797325082605", "28498 318 18060420200971680181", "33532 11 17632577128370628606", "33684 2 18334573542426874642", "4325135 7 18113336414282663055", "59682541 35 8070022273160052381", "67123 10 18410574006626300621", "8209 1 18260265252772253033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 3022, 10, -2 }, { 84, 10, -2 }, { 78, 10, -2 }, { 1487, 10, -2 }, { 5, 10, -2 }, { -3, 10, -2 }, { -87, 10, -2 }, { -733, 10, -2 }, { -44, 10, -2 }, { -7, 10, -2 }, { -63, 10, -2 }, { 6, 10, -2 }, { 38, 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 { 576112, 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 { 2021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 10, 25, 92, 20, 22, 31, 19, 9, 73, 6, 24, 11, 57, 41, 85, 4, 14, 50, 95, 99, 65, 72, 74, 79, 12, 96, 113, 51, 93, 42, 62, 101, 90, 76, 2, 54, 106, 7, 23, 69, 111, 61, 18, 115, 53, 82, 15, 102, 88, 48, 91, 52, 39, 43, 55, 3, 56, 63, 44, 37, 100, 97, 38, 98, 117, 49, 33, 32, 21, 84, 8, 28, 112, 83, 107, 30, 17, 71, 64, 60, 89, 66, 40, 36, 34, 5, 114, 13, 109, 108, 26, 27, 47, 45, 58, 46, 59, 29, 104, 103, 68, 78, 77, 86, 75, 116, 16, 81, 70, 80, 94, 67, 105, 87, 110 } } } } }, 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 { "8", "1 -0.53", "13 0.14", "15 -0.29", "16 0.15", "2 -0.53", "42 0.15", "43 0.45", "44 0.45" } }, { 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 { 11, 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 { "4", "1 1 donor", "1 14 hydrophobe", "1 2 donor", "3 1 2 16 anion" } } }, count { heavy-atom 16, 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 } } }