PC-Compounds ::= { { id { id cid 71219384 }, 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 }, element { f, f, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31 }, aid2 { 26, 28, 9, 20, 10, 51, 15, 23, 16, 54, 30, 58, 13, 18, 48, 10, 11, 14, 13, 32, 12, 33, 34, 17, 35, 36, 37, 38, 39, 40, 41, 16, 19, 42, 18, 43, 20, 24, 44, 45, 21, 46, 47, 25, 22, 49, 50, 23, 28, 29, 26, 52, 27, 53, 27, 55, 30, 31, 56, 31, 57 }, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 13, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 19, bottom 16, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 18, bottom 15, below 43, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -12126, 10, -4 }, { -48752, 10, -4 }, { 241, 10, -2 }, { 43225, 10, -4 }, { -1086, 10, -3 }, { -5816, 10, -4 }, { -50914, 10, -4 }, { 22253, 10, -4 }, { 37561, 10, -4 }, { 42925, 10, -4 }, { 37925, 10, -4 }, { 31357, 10, -4 }, { 34215, 10, -4 }, { 46027, 10, -4 }, { -7722, 10, -4 }, { 1566, 10, -4 }, { 18355, 10, -4 }, { 14008, 10, -4 }, { -20352, 10, -4 }, { 15564, 10, -4 }, { -29071, 10, -4 }, { -30087, 10, -4 }, { -20988, 10, -4 }, { 8941, 10, -4 }, { 3373, 10, -4 }, { -318, 10, -3 }, { -5977, 10, -4 }, { -40084, 10, -4 }, { -22139, 10, -4 }, { -41137, 10, -4 }, { -32192, 10, -4 }, { 53207, 10, -4 }, { 32298, 10, -4 }, { 48202, 10, -4 }, { 29684, 10, -4 }, { 37924, 10, -4 }, { 40202, 10, -4 }, { 31902, 10, -4 }, { 5659, 10, -3 }, { 4264, 10, -3 }, { 45207, 10, -4 }, { -254, 10, -3 }, { 4657, 10, -4 }, { 11091, 10, -4 }, { 19791, 10, -4 }, { -1794, 10, -3 }, { -26181, 10, -4 }, { 16902, 10, -4 }, { -2469, 10, -3 }, { -3901, 10, -3 }, { 34101, 10, -4 }, { 10989, 10, -4 }, { 112, 10, -3 }, { -11111, 10, -4 }, { -15413, 10, -4 }, { -15174, 10, -4 }, { -3292, 10, -3 }, { -50149, 10, -4 } }, y { { 44178, 10, -4 }, { -17, 10, -4 }, { 3576, 10, -4 }, { -14935, 10, -4 }, { -17338, 10, -4 }, { -44749, 10, -4 }, { 20211, 10, -4 }, { -231, 10, -2 }, { 4765, 10, -4 }, { -9585, 10, -4 }, { 11233, 10, -4 }, { 24964, 10, -4 }, { -18483, 10, -4 }, { 12389, 10, -4 }, { -25622, 10, -4 }, { -36654, 10, -4 }, { 24436, 10, -4 }, { -31298, 10, -4 }, { -31534, 10, -4 }, { 13998, 10, -4 }, { -20215, 10, -4 }, { -9195, 10, -4 }, { -8321, 10, -4 }, { 34681, 10, -4 }, { 13657, 10, -4 }, { 34364, 10, -4 }, { 23834, 10, -4 }, { 542, 10, -4 }, { 191, 10, -3 }, { 10824, 10, -4 }, { 11484, 10, -4 }, { -9551, 10, -4 }, { 5367, 10, -4 }, { 1203, 10, -3 }, { 28202, 10, -4 }, { 32352, 10, -4 }, { -27436, 10, -4 }, { -14103, 10, -4 }, { 12612, 10, -4 }, { 22737, 10, -4 }, { 801, 10, -3 }, { -19476, 10, -4 }, { -43046, 10, -4 }, { -25716, 10, -4 }, { -39906, 10, -4 }, { -38494, 10, -4 }, { -37007, 10, -4 }, { -15025, 10, -4 }, { -16116, 10, -4 }, { -24136, 10, -4 }, { -15128, 10, -4 }, { 42954, 10, -4 }, { 5508, 10, -4 }, { -51033, 10, -4 }, { 23574, 10, -4 }, { 2525, 10, -4 }, { 19429, 10, -4 }, { 26557, 10, -4 } }, z { { -519, 10, -4 }, { 15534, 10, -4 }, { 7387, 10, -4 }, { 14536, 10, -4 }, { -8592, 10, -4 }, { -11365, 10, -4 }, { -281, 10, -3 }, { -567, 10, -4 }, { 2406, 10, -4 }, { 1346, 10, -4 }, { -11536, 10, -4 }, { -11463, 10, -4 }, { -7474, 10, -4 }, { 12711, 10, -4 }, { 2708, 10, -4 }, { -2216, 10, -4 }, { -4005, 10, -4 }, { -9343, 10, -4 }, { 8943, 10, -4 }, { 4893, 10, -4 }, { 14226, 10, -4 }, { 4074, 10, -4 }, { -6543, 10, -4 }, { -5691, 10, -4 }, { 11723, 10, -4 }, { 121, 10, -3 }, { 9886, 10, -4 }, { 5313, 10, -4 }, { -1599, 10, -3 }, { -406, 10, -3 }, { -14723, 10, -4 }, { -246, 10, -3 }, { -18852, 10, -4 }, { -15273, 10, -4 }, { -21805, 10, -4 }, { -6728, 10, -4 }, { -9651, 10, -4 }, { -17197, 10, -4 }, { 9832, 10, -4 }, { 1387, 10, -3 }, { 22722, 10, -4 }, { 10179, 10, -4 }, { 615, 10, -3 }, { -18333, 10, -4 }, { -12952, 10, -4 }, { 17053, 10, -4 }, { 1425, 10, -4 }, { 2569, 10, -4 }, { 23408, 10, -4 }, { 16668, 10, -4 }, { 17898, 10, -4 }, { -12439, 10, -4 }, { 18554, 10, -4 }, { -6172, 10, -4 }, { 15252, 10, -4 }, { -24311, 10, -4 }, { -22101, 10, -4 }, { -10141, 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 "043EB8B800000003" }, { 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 { 841782, 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 { 66045, 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 { "10675989 125 17977648832341991845", "11112241 14 17344604132386684888", "11513181 2 17555442930407289423", "12422481 6 18125996062358218026", "12553582 1 18412263960678716868", "12633257 1 18336264660093343151", "12788726 201 18272661103872760232", "12838863 1 18194092180215424175", "13122387 1 17474387972373274198", "13140716 1 18410004468668223362", "13402501 40 18409729517430122671", "14114211 80 18126875851864500183", "14117953 113 18266457612128865206", "14178342 30 17693923499184462432", "14251757 5 18336559312330632572", "14725015 67 18191856838768509019", "151778 21 18336556022105959365", "15403338 16 17098317728164099451", "17093844 170 18339636746703104400", "17921350 177 17823112597795794438", "19930381 70 18411140191202162543", "20764821 26 18410574006784868399", "20775438 99 16832298943430331695", "22113638 7 18412256268249488246", "238 59 17979607337486405799", "238918 7 18127676155049566754", "27425 322 16660368116615663725", "3027735 51 18125438614163073737", "3298306 158 18336541634413618421", "338550 245 18122068598081392780", "350125 39 18267025149229125715", "5081480 168 17699606655903626734", "508706 21 18333729143609983639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58909, 10, -2 }, { 867, 10, -2 }, { 542, 10, -2 }, { 138, 10, -2 }, { 18, 10, -2 }, { 106, 10, -2 }, { 2, 10, -2 }, { -137, 10, -2 }, { 123, 10, -2 }, { 3, 10, -1 }, { -82, 10, -2 }, { 16, 10, -2 }, { 9, 10, -2 }, { 37, 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 { 1274751, 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 { 3234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 14, 69, 28, 57, 62, 42, 37, 68, 26, 81, 33, 2, 30, 85, 61, 50, 17, 79, 16, 91, 53, 11, 36, 72, 54, 55, 40, 29, 45, 9, 41, 47, 77, 25, 82, 46, 90, 1, 88, 76, 89, 66, 34, 60, 35, 84, 7, 70, 12, 75, 21, 24, 73, 10, 22, 63, 87, 38, 51, 80, 49, 56, 71, 15, 58, 39, 67, 83, 59, 44, 19, 18, 5, 65, 32, 13, 78, 6, 31, 86, 4, 27, 20, 23, 8, 43, 52, 64, 74, 48 } } } } }, 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 { "37", "1 -0.19", "10 0.28", "12 0.14", "13 0.27", "15 0.28", "16 0.28", "17 -0.14", "18 0.27", "2 -0.19", "20 0.08", "21 0.14", "22 -0.14", "23 0.08", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "4 -0.68", "48 0.36", "5 -0.36", "51 0.4", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.45", "6 -0.68", "7 -0.53", "8 -0.9", "9 0.28" } }, { 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 { 76, 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 { "13", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "6 17 20 24 25 26 27 rings", "6 22 23 28 29 30 31 rings", "6 3 9 11 12 17 20 rings", "6 5 15 19 21 22 23 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }