PC-Compounds ::= { { id { id cid 54676757 }, 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 }, element { f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 8, 13, 31, 5, 8, 9, 6, 7, 20, 7, 21, 22, 23, 24, 10, 11, 25, 12, 13, 13, 26, 14, 27, 28, 15, 16, 17, 29, 18, 30, 19, 32, 19, 33 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -4864, 10, -3 }, { 8086, 10, -4 }, { 7481, 10, -4 }, { 25371, 10, -4 }, { 32627, 10, -4 }, { 36964, 10, -4 }, { 2615, 10, -3 }, { 13259, 10, -4 }, { 30988, 10, -4 }, { 6414, 10, -4 }, { 2499, 10, -3 }, { -6626, 10, -4 }, { 12394, 10, -4 }, { -17836, 10, -4 }, { -24829, 10, -4 }, { -2125, 10, -3 }, { -35236, 10, -4 }, { -31658, 10, -4 }, { -38651, 10, -4 }, { 39454, 10, -4 }, { 46649, 10, -4 }, { 3402, 10, -3 }, { 16062, 10, -4 }, { 28559, 10, -4 }, { 40502, 10, -4 }, { 29666, 10, -4 }, { -5414, 10, -4 }, { -9492, 10, -4 }, { -22282, 10, -4 }, { -16006, 10, -4 }, { 13554, 10, -4 }, { -40682, 10, -4 }, { -34335, 10, -4 } }, y { { 14646, 10, -4 }, { 10319, 10, -4 }, { -33657, 10, -4 }, { 3361, 10, -4 }, { 15865, 10, -4 }, { 23381, 10, -4 }, { 28954, 10, -4 }, { 1667, 10, -4 }, { -6649, 10, -4 }, { -11736, 10, -4 }, { -18497, 10, -4 }, { -13238, 10, -4 }, { -21057, 10, -4 }, { -58, 10, -2 }, { 4037, 10, -4 }, { -8728, 10, -4 }, { 10943, 10, -4 }, { -1823, 10, -4 }, { 8013, 10, -4 }, { 15909, 10, -4 }, { 28227, 10, -4 }, { 19761, 10, -4 }, { 28957, 10, -4 }, { 37547, 10, -4 }, { -4561, 10, -4 }, { -26188, 10, -4 }, { -10033, 10, -4 }, { -2382, 10, -3 }, { 6432, 10, -4 }, { -16427, 10, -4 }, { -38496, 10, -4 }, { 18603, 10, -4 }, { -4115, 10, -4 } }, z { { -11918, 10, -4 }, { 14632, 10, -4 }, { -4317, 10, -4 }, { 745, 10, -4 }, { 1816, 10, -4 }, { -10426, 10, -4 }, { -164, 10, -3 }, { 7557, 10, -4 }, { -6901, 10, -4 }, { 5877, 10, -4 }, { -832, 10, -3 }, { 13158, 10, -4 }, { -1808, 10, -4 }, { 6466, 10, -4 }, { 1346, 10, -3 }, { -6738, 10, -4 }, { 7253, 10, -4 }, { -12945, 10, -4 }, { -5951, 10, -4 }, { 10264, 10, -4 }, { -10196, 10, -4 }, { -20201, 10, -4 }, { -5583, 10, -4 }, { 4497, 10, -4 }, { -11666, 10, -4 }, { -14373, 10, -4 }, { 23586, 10, -4 }, { 13775, 10, -4 }, { 23749, 10, -4 }, { -12326, 10, -4 }, { -10161, 10, -4 }, { 12693, 10, -4 }, { -23217, 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 "03424D1500000002" }, { 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 { 45424, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20297, 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 { "10498660 4 18333725845164699629", "10764073 3 16970492827176793888", "10871710 139 16459410655443060940", "12730499 353 18335147475244993019", "13134695 92 17971460815655920634", "13464514 151 18408891732751448000", "13583140 156 17604425327310851810", "14250199 8 18339645525468434313", "14508225 48 17908161884495978486", "15163728 17 17752229402889447532", "15342168 16 18262810660903639773", "16752209 62 16128084539257505775", "16945 1 18339089163826397538", "17134986 127 18409728473763651822", "17539 30 16754379307043566414", "18186145 218 18341063981393920062", "18219364 16 18261404385236198561", "18981168 100 18041861595656444229", "19862831 5 17561082509918326919", "21486144 27 18260270733039804991", "21524375 3 18262512736027781002", "2255824 54 18341331080841375630", "22907989 373 17547860010779282948", "23114952 82 18337674117983164324", "231179 274 18113335301859817960", "23557571 272 17241065248703099115", "23598291 2 17702677544339536289", "238 59 18201435934293172268", "25 1 18410865355965011570", "26353 1 17409966564142496262", "27216 239 17532095084348712409", "2748010 2 18195549166629704034", "3060560 45 18341611465170589614", "3082319 5 17775283850582734539", "474 4 18409729568848274545", "8988823 20 8358242745280722593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36702, 10, -2 }, { 752, 10, -2 }, { 291, 10, -2 }, { 131, 10, -2 }, { 41, 10, -1 }, { 43, 10, -2 }, { 8, 10, -2 }, { -539, 10, -2 }, { -265, 10, -2 }, { -272, 10, -2 }, { -59, 10, -2 }, { 72, 10, -2 }, { -11, 10, -2 }, { 25, 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 { 792522, 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 { 2019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 12, 15, 22, 8, 14, 19, 13, 11, 23, 20, 17, 1, 16, 18, 9, 5, 21, 10, 3, 4, 7 } } } } }, 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 { "31", "1 -0.19", "10 -0.12", "11 -0.15", "12 0.28", "13 0.08", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.57", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "25 0.15", "26 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "4 -0.32", "5 0.05", "6 -0.2", "7 -0.2", "8 0.62", "9 -0.04" } }, { 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 { 36, 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 { "4", "1 2 acceptor", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 4 8 9 10 11 13 rings" } } }, count { heavy-atom 19, 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 3 } } }