PC-Compounds ::= { { id { id cid 71542895 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 15, 25, 7, 10, 11, 11, 18, 17, 18, 18, 23, 24, 7, 8, 26, 27, 28, 29, 9, 30, 31, 10, 12, 13, 14, 15, 32, 16, 33, 17, 19, 16, 34, 20, 21, 35, 22, 36, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -53776, 10, -4 }, { -3144, 10, -4 }, { 11009, 10, -4 }, { 33065, 10, -4 }, { 2514, 10, -3 }, { -14232, 10, -4 }, { -2368, 10, -4 }, { -27134, 10, -4 }, { -27778, 10, -4 }, { -15977, 10, -4 }, { 9324, 10, -4 }, { -40387, 10, -4 }, { -17493, 10, -4 }, { 18976, 10, -4 }, { -41522, 10, -4 }, { -30079, 10, -4 }, { 3105, 10, -3 }, { 22937, 10, -4 }, { 16982, 10, -4 }, { 40954, 10, -4 }, { 27049, 10, -4 }, { 39047, 10, -4 }, { 14809, 10, -4 }, { 37726, 10, -4 }, { -54179, 10, -4 }, { -13353, 10, -4 }, { -14321, 10, -4 }, { 6825, 10, -4 }, { -2068, 10, -4 }, { -2773, 10, -3 }, { -35629, 10, -4 }, { -49376, 10, -4 }, { -8781, 10, -4 }, { -30172, 10, -4 }, { 767, 10, -3 }, { 50436, 10, -4 }, { 25533, 10, -4 }, { 46954, 10, -4 }, { 17948, 10, -4 }, { 12271, 10, -4 }, { 5758, 10, -4 }, { 37988, 10, -4 }, { 3943, 10, -3 }, { 46069, 10, -4 }, { -64705, 10, -4 }, { -50311, 10, -4 }, { -49111, 10, -4 } }, y { { 8773, 10, -4 }, { -7787, 10, -4 }, { 11047, 10, -4 }, { 9816, 10, -4 }, { 29736, 10, -4 }, { -25392, 10, -4 }, { -15942, 10, -4 }, { -17369, 10, -4 }, { -8102, 10, -4 }, { -3684, 10, -4 }, { -1896, 10, -4 }, { -3735, 10, -4 }, { 4553, 10, -4 }, { -9591, 10, -4 }, { 4654, 10, -4 }, { 8715, 10, -4 }, { -3097, 10, -4 }, { 16185, 10, -4 }, { -23097, 10, -4 }, { -10476, 10, -4 }, { -3023, 10, -3 }, { -2391, 10, -3 }, { 37428, 10, -4 }, { 36118, 10, -4 }, { 17282, 10, -4 }, { -31355, 10, -4 }, { -32388, 10, -4 }, { -2191, 10, -3 }, { -9249, 10, -4 }, { -11416, 10, -4 }, { -24298, 10, -4 }, { -7009, 10, -4 }, { 7943, 10, -4 }, { 1513, 10, -3 }, { -28283, 10, -4 }, { -5761, 10, -4 }, { -40651, 10, -4 }, { -29404, 10, -4 }, { 47746, 10, -4 }, { 32982, 10, -4 }, { 37887, 10, -4 }, { 46582, 10, -4 }, { 36024, 10, -4 }, { 31012, 10, -4 }, { 19588, 10, -4 }, { 12219, 10, -4 }, { 26807, 10, -4 } }, z { { -1078, 10, -3 }, { 6923, 10, -4 }, { 6827, 10, -4 }, { -28, 10, -2 }, { 6727, 10, -4 }, { 20444, 10, -4 }, { 192, 10, -2 }, { 20747, 10, -4 }, { 8895, 10, -4 }, { 2483, 10, -4 }, { 3522, 10, -4 }, { 4484, 10, -4 }, { -886, 10, -3 }, { -2911, 10, -4 }, { -6551, 10, -4 }, { -13284, 10, -4 }, { -5958, 10, -4 }, { 342, 10, -3 }, { -6261, 10, -4 }, { -12397, 10, -4 }, { -12692, 10, -4 }, { -15761, 10, -4 }, { 13357, 10, -4 }, { 3458, 10, -4 }, { -22232, 10, -4 }, { 29594, 10, -4 }, { 11986, 10, -4 }, { 19564, 10, -4 }, { 27908, 10, -4 }, { 29937, 10, -4 }, { 20655, 10, -4 }, { 9664, 10, -4 }, { -14429, 10, -4 }, { -22031, 10, -4 }, { -4163, 10, -4 }, { -14913, 10, -4 }, { -15332, 10, -4 }, { -20789, 10, -4 }, { 15263, 10, -4 }, { 23043, 10, -4 }, { 72, 10, -2 }, { 6681, 10, -4 }, { -7364, 10, -4 }, { 8396, 10, -4 }, { -24177, 10, -4 }, { -3114, 10, -3 }, { -20345, 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 "0443A86F00000002" }, { 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 { 1094944, 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 { 30504, 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 17405458940004402168", "10498660 4 17313387777782798383", "11582403 64 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"23526113 38 18337114453854161418", "23536364 44 17832146021915214230", "23557571 272 17823150084244168379", "23559900 14 18410291397788766826", "238 59 18272368719446314110", "3380486 77 17678178179548305290", "46194498 28 18341612650739708415", "495365 180 18272078452713844168", "59025328 239 17559103281566643118", "5969126 39 17842003187552508494", "6049 1 18189355595802028059", "621550 34 17977963593404449707", "633830 44 18335967689607916981", "7399639 24 17834405891946380147", "7471813 234 17417812799129456672", "7808743 9 17313110773434584661", "81228 2 17909558255456619064", "9658208 31 17894916213818051875", "9709674 26 18336833086346578539", "9862522 239 17764020668590975032", "9981440 41 17767944786366395456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 934, 10, -2 }, { 39, 10, -1 }, { 193, 10, -2 }, { 779, 10, -2 }, { 274, 10, -2 }, { -17, 10, -2 }, { 256, 10, -2 }, { 56, 10, -1 }, { -485, 10, -2 }, { -104, 10, -2 }, { 152, 10, -2 }, { -63, 10, -2 }, { 427, 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 { 1070903, 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 { 263, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 1, 3, 4, 5, 6 } } } } }, 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 { "30", "1 -0.36", "10 0.1", "11 0.41", "12 -0.15", "13 -0.15", "15 0.08", "16 -0.15", "17 0.31", "18 0.72", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.37", "24 0.37", "25 0.28", "3 -0.62", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.62", "5 -0.84", "7 0.37", "8 0.14", "9 -0.14" } }, { 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 { 38, 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 { "6", "1 1 acceptor", "4 3 4 5 18 cation", "6 14 17 19 20 21 22 rings", "6 2 6 7 8 9 10 rings", "6 3 4 11 14 17 18 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 } } }