PC-Compounds ::= { { id { id cid 54664483 }, 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 { o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 49, 14, 17, 23, 8, 10, 14, 12, 13, 23, 17, 26, 47, 9, 12, 29, 11, 15, 30, 11, 13, 31, 17, 32, 33, 34, 20, 16, 35, 36, 18, 19, 37, 21, 38, 39, 22, 40, 41, 24, 42, 22, 43, 44, 45, 46, 25, 25, 48, 50, 27, 51, 52, 28, 53, 54, 55, 56, 57 }, order { single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 32, 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 }, conformers { { x { { -11342, 10, -4 }, { -22783, 10, -4 }, { 28331, 10, -4 }, { 4866, 10, -4 }, { -11969, 10, -4 }, { 3206, 10, -4 }, { 29469, 10, -4 }, { -10973, 10, -4 }, { 661, 10, -4 }, { 1692, 10, -4 }, { 8095, 10, -4 }, { -7057, 10, -4 }, { 7139, 10, -4 }, { -23149, 10, -4 }, { -457, 10, -3 }, { -36297, 10, -4 }, { 22958, 10, -4 }, { -40764, 10, -4 }, { -47221, 10, -4 }, { 15615, 10, -4 }, { -54595, 10, -4 }, { -54565, 10, -4 }, { 8039, 10, -4 }, { 20961, 10, -4 }, { 17628, 10, -4 }, { 43841, 10, -4 }, { 48816, 10, -4 }, { 63966, 10, -4 }, { -20175, 10, -4 }, { 6817, 10, -4 }, { 2005, 10, -4 }, { 6033, 10, -4 }, { -3602, 10, -4 }, { -15827, 10, -4 }, { -11552, 10, -4 }, { 3713, 10, -4 }, { -35776, 10, -4 }, { -41176, 10, -4 }, { -33922, 10, -4 }, { -43579, 10, -4 }, { -54177, 10, -4 }, { 18781, 10, -4 }, { -62301, 10, -4 }, { -56566, 10, -4 }, { -49076, 10, -4 }, { -64674, 10, -4 }, { 24029, 10, -4 }, { 27884, 10, -4 }, { -14557, 10, -4 }, { 21635, 10, -4 }, { 48434, 10, -4 }, { 46557, 10, -4 }, { 4558, 10, -3 }, { 44268, 10, -4 }, { 67522, 10, -4 }, { 68822, 10, -4 }, { 67094, 10, -4 } }, y { { -33352, 10, -4 }, { 1652, 10, -4 }, { -16315, 10, -4 }, { 28837, 10, -4 }, { -5132, 10, -4 }, { 13007, 10, -4 }, { -14012, 10, -4 }, { -7963, 10, -4 }, { -18147, 10, -4 }, { -4064, 10, -4 }, { -16499, 10, -4 }, { 5312, 10, -4 }, { 9022, 10, -4 }, { -2208, 10, -4 }, { -32424, 10, -4 }, { -4128, 10, -4 }, { -15556, 10, -4 }, { 8941, 10, -4 }, { -7756, 10, -4 }, { 16615, 10, -4 }, { 11978, 10, -4 }, { 5322, 10, -4 }, { 24763, 10, -4 }, { 28746, 10, -4 }, { 32782, 10, -4 }, { -13078, 10, -4 }, { 13, 10, -2 }, { 2356, 10, -4 }, { -11674, 10, -4 }, { -15896, 10, -4 }, { -4329, 10, -4 }, { -25188, 10, -4 }, { 3732, 10, -4 }, { 11871, 10, -4 }, { -35077, 10, -4 }, { -39585, 10, -4 }, { -12356, 10, -4 }, { 7954, 10, -4 }, { 17212, 10, -4 }, { -12325, 10, -4 }, { -14892, 10, -4 }, { 138, 10, -2 }, { 7469, 10, -4 }, { 2272, 10, -3 }, { 11461, 10, -4 }, { 3706, 10, -4 }, { -13575, 10, -4 }, { 345, 10, -2 }, { -4249, 10, -3 }, { 41887, 10, -4 }, { -19157, 10, -4 }, { -17458, 10, -4 }, { 5767, 10, -4 }, { 726, 10, -3 }, { -1684, 10, -4 }, { -3167, 10, -4 }, { 12823, 10, -4 } }, z { { -25643, 10, -4 }, { 22626, 10, -4 }, { -10814, 10, -4 }, { -27295, 10, -4 }, { 3408, 10, -4 }, { -10175, 10, -4 }, { 12324, 10, -4 }, { -10848, 10, -4 }, { -11663, 10, -4 }, { 8225, 10, -4 }, { 1833, 10, -4 }, { -17499, 10, -4 }, { 2699, 10, -4 }, { 10932, 10, -4 }, { -13255, 10, -4 }, { 4008, 10, -4 }, { 204, 10, -4 }, { -264, 10, -3 }, { 14081, 10, -4 }, { 9829, 10, -4 }, { 3021, 10, -4 }, { 16664, 10, -4 }, { -16124, 10, -4 }, { 429, 10, -3 }, { -8005, 10, -4 }, { 13515, 10, -4 }, { 12637, 10, -4 }, { 13664, 10, -4 }, { -1536, 10, -3 }, { -20451, 10, -4 }, { 19172, 10, -4 }, { 8247, 10, -4 }, { -27787, 10, -4 }, { -18149, 10, -4 }, { -5244, 10, -4 }, { -13253, 10, -4 }, { -3154, 10, -4 }, { -1354, 10, -3 }, { -39, 10, -3 }, { 23336, 10, -4 }, { 9477, 10, -4 }, { 19812, 10, -4 }, { -3346, 10, -4 }, { 3614, 10, -4 }, { 23898, 10, -4 }, { 20514, 10, -4 }, { 20889, 10, -4 }, { 10334, 10, -4 }, { -2648, 10, -3 }, { -123, 10, -2 }, { 5639, 10, -4 }, { 23178, 10, -4 }, { 3159, 10, -4 }, { 20637, 10, -4 }, { 23195, 10, -4 }, { 5556, 10, -4 }, { 13012, 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 "03421D2300000001" }, { 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 { 699483, 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 { 50752, 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 { "10162869 55 18272366465875614281", "11297750 10 17403468372833905439", "12035758 1 18187080650399080912", "12107698 1 18186519908850042809", "12422481 6 18336535067293026408", "12788726 201 17387706998303209044", "13134695 92 18260554377054037101", "13140716 1 18195241342133757210", "133893 2 17754159097182521926", "13583140 156 17968081024402214875", "13681431 1 17978828660252912959", "14170010 4 18340493283530701521", "14840074 17 18408885170505747224", "14955137 171 18341622520521592610", "15163728 17 13901645020942974810", "15849732 13 18343300370817507162", "1601671 61 18339368474091734806", "16945 1 18272095946047107651", "17980427 23 18412543215415616399", "1813 80 18260275113969646350", "18365409 1 17774429586400155711", "18785283 64 18041287680725791564", "20600515 1 17750530497851093547", "20691752 17 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-1 }, { 256, 10, -2 }, { 27, 10, -2 }, { -6, 10, -2 }, { -82, 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 { 1148151, 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 { 2964, 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, 4, 15, 17, 6, 14, 16, 10, 12, 7, 5, 13, 11, 3, 9, 8, 2 } } } } }, 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 { "26", "1 -0.68", "10 0.44", "11 0.06", "12 0.3", "13 -0.03", "14 0.57", "15 0.28", "16 0.06", "17 0.57", "2 -0.57", "20 -0.15", "23 0.62", "24 -0.15", "25 -0.14", "26 0.3", "3 -0.57", "4 -0.57", "42 0.15", "47 0.37", "48 0.15", "49 0.4", "5 -0.66", "50 0.15", "6 -0.47", "7 -0.73", "8 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 { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 16 18 19 21 22 rings", "6 6 13 20 23 24 25 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 2 } } }