PC-Compounds ::= { { id { id cid 57938798 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 21, 12, 23, 14, 24, 8, 9, 15, 8, 21, 10, 21, 8, 10, 11, 16, 17, 13, 12, 25, 14, 14, 26, 27, 28, 29, 19, 30, 20, 31, 19, 20, 22, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 383, 10, -4 }, { -30545, 10, -4 }, { -4922, 10, -3 }, { 12262, 10, -4 }, { 5989, 10, -4 }, { -16499, 10, -4 }, { -10509, 10, -4 }, { 2302, 10, -4 }, { 24566, 10, -4 }, { -19847, 10, -4 }, { -14122, 10, -4 }, { -27111, 10, -4 }, { -32774, 10, -4 }, { -36445, 10, -4 }, { 10579, 10, -4 }, { 25496, 10, -4 }, { 35725, 10, -4 }, { 48745, 10, -4 }, { 37585, 10, -4 }, { 47815, 10, -4 }, { -3765, 10, -4 }, { 61672, 10, -4 }, { -20351, 10, -4 }, { -51932, 10, -4 }, { -6533, 10, -4 }, { -4022, 10, -3 }, { 28, 10, -3 }, { 13187, 10, -4 }, { 16761, 10, -4 }, { 16931, 10, -4 }, { 35563, 10, -4 }, { 38186, 10, -4 }, { 56455, 10, -4 }, { 67667, 10, -4 }, { 67426, 10, -4 }, { 60008, 10, -4 }, { -24867, 10, -4 }, { -16852, 10, -4 }, { -12158, 10, -4 }, { -62485, 10, -4 }, { -45846, 10, -4 }, { -50032, 10, -4 } }, y { { 46412, 10, -4 }, { -26617, 10, -4 }, { -7832, 10, -4 }, { -351, 10, -4 }, { 2165, 10, -3 }, { 26617, 10, -4 }, { 4057, 10, -4 }, { 8755, 10, -4 }, { -3076, 10, -4 }, { 13658, 10, -4 }, { -9466, 10, -4 }, { -13509, 10, -4 }, { 9335, 10, -4 }, { -4095, 10, -4 }, { -5378, 10, -4 }, { -1957, 10, -4 }, { -6881, 10, -4 }, { -8444, 10, -4 }, { -4641, 10, -4 }, { -9565, 10, -4 }, { 29909, 10, -4 }, { -1132, 10, -3 }, { -35599, 10, -4 }, { -11662, 10, -4 }, { -16587, 10, -4 }, { 16568, 10, -4 }, { -4442, 10, -4 }, { -16005, 10, -4 }, { 369, 10, -4 }, { 906, 10, -4 }, { -7769, 10, -4 }, { -3736, 10, -4 }, { -12477, 10, -4 }, { -2189, 10, -4 }, { -18893, 10, -4 }, { -15204, 10, -4 }, { -45561, 10, -4 }, { -33164, 10, -4 }, { -36229, 10, -4 }, { -1443, 10, -3 }, { -20302, 10, -4 }, { -331, 10, -3 } }, z { { -834, 10, -4 }, { 2952, 10, -4 }, { -5442, 10, -4 }, { 10374, 10, -4 }, { 4882, 10, -4 }, { -2211, 10, -4 }, { 3293, 10, -4 }, { 6053, 10, -4 }, { 384, 10, -3 }, { -935, 10, -4 }, { 4591, 10, -4 }, { 167, 10, -3 }, { -3791, 10, -4 }, { -2525, 10, -4 }, { 24071, 10, -4 }, { -10032, 10, -4 }, { 11295, 10, -4 }, { -8996, 10, -4 }, { -1645, 10, -3 }, { 4877, 10, -4 }, { 767, 10, -4 }, { -15854, 10, -4 }, { 7313, 10, -4 }, { -18909, 10, -4 }, { 7567, 10, -4 }, { -7083, 10, -4 }, { 2772, 10, -3 }, { 24765, 10, -4 }, { 31071, 10, -4 }, { -16078, 10, -4 }, { 22111, 10, -4 }, { -27264, 10, -4 }, { 10792, 10, -4 }, { -16551, 10, -4 }, { -10423, 10, -4 }, { -2596, 10, -3 }, { 785, 10, -3 }, { 17404, 10, -4 }, { 7, 10, -3 }, { -19626, 10, -4 }, { -21762, 10, -4 }, { -25726, 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 "0374136E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1139096, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35698, 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 { "11582403 64 15682435901903949808", "12173636 292 17904757782915220732", "12236239 1 17676207931677674922", "12363563 72 18342744039134414927", "12553582 1 18408603673500332075", "12788726 201 18261393291425174946", "12892183 10 12103579549673955054", "13540713 4 17827067717921646851", "13544653 18 17418098728055818282", "13782708 43 17632295623761748214", "14022347 108 18336813265140677019", "14251757 5 18334581226202618423", "14386348 63 17704073980157904886", "14508225 48 18411698785579016492", "14790565 3 17906735795849754377", "14863182 85 16532300588478313135", "15475509 8 18271530806398785341", "15961568 22 18337105770327659216", "16752209 62 18261939766131896907", "1813 80 18272646870113264301", "19319366 153 17458894985949944363", "19862831 5 17748828522792351658", "20600515 1 18195218179127574289", "20775438 99 17478016794859269455", "20871999 31 18408605837899844927", "21033650 10 17903104169752097644", "21285901 2 18059580131027708143", "21307412 95 18343303682486037823", "23402539 116 18339919320769352333", "23557571 272 18343575231845587456", "23559900 14 18338510975181018000", "238078 22 18409176514789653600", "2838139 119 14345793872612340142", "4280585 95 18410284852696418656", "484985 159 16485023336382771070", "621550 5 17775560918923584848", "9709674 26 18122052380838322627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4691, 10, -1 }, { 1035, 10, -2 }, { 373, 10, -2 }, { 151, 10, -2 }, { 736, 10, -2 }, { 391, 10, -2 }, { 4, 10, -2 }, { -759, 10, -2 }, { -605, 10, -2 }, { -299, 10, -2 }, { 32, 10, -2 }, { 92, 10, -2 }, { -64, 10, -2 }, { 24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1010736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2627, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 1, 6, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.31", "11 -0.15", "12 0.08", "13 -0.15", "14 0.08", "15 0.37", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.8", "22 0.14", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.62", "6 -0.62", "8 0.41", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "3 4 5 8 cation", "3 5 6 21 cation", "6 5 6 7 8 10 21 rings", "6 7 10 11 12 13 14 rings", "6 9 16 17 18 19 20 rings" } } }, count { heavy-atom 24, 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 } } }