PC-Compounds ::= { { id { id cid 46907703 }, 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 }, element { s, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 16, 10, 11, 13, 12, 14, 35, 12, 15, 13, 17, 21, 24, 25, 8, 9, 12, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 15, 36, 37, 17, 18, 38, 19, 20, 21, 39, 23, 40, 22, 23, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, 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, 48 }, conformers { { x { { 8898, 10, -4 }, { -16289, 10, -4 }, { -68178, 10, -4 }, { -6205, 10, -3 }, { 161, 10, -3 }, { 60976, 10, -4 }, { -44135, 10, -4 }, { -39928, 10, -4 }, { -33605, 10, -4 }, { -25995, 10, -4 }, { -19676, 10, -4 }, { -58056, 10, -4 }, { -2838, 10, -4 }, { -79339, 10, -4 }, { -75309, 10, -4 }, { 21049, 10, -4 }, { 15306, 10, -4 }, { 34821, 10, -4 }, { 41196, 10, -4 }, { 41778, 10, -4 }, { 54528, 10, -4 }, { 61487, 10, -4 }, { 5511, 10, -3 }, { 74825, 10, -4 }, { 53814, 10, -4 }, { -44297, 10, -4 }, { -47153, 10, -4 }, { -39975, 10, -4 }, { -33415, 10, -4 }, { -3628, 10, -3 }, { -26167, 10, -4 }, { -23232, 10, -4 }, { -19342, 10, -4 }, { -12856, 10, -4 }, { -67559, 10, -4 }, { -88787, 10, -4 }, { -8128, 10, -3 }, { 20656, 10, -4 }, { 35585, 10, -4 }, { 36969, 10, -4 }, { 71861, 10, -4 }, { 60521, 10, -4 }, { 81384, 10, -4 }, { 76131, 10, -4 }, { 78388, 10, -4 }, { 4521, 10, -3 }, { 50458, 10, -4 }, { 60151, 10, -4 } }, y { { 796, 10, -4 }, { -4948, 10, -4 }, { 10133, 10, -4 }, { 1626, 10, -4 }, { -19495, 10, -4 }, { 18014, 10, -4 }, { 292, 10, -3 }, { -1185, 10, -3 }, { 11077, 10, -4 }, { -13492, 10, -4 }, { 9288, 10, -4 }, { 4754, 10, -4 }, { -881, 10, -3 }, { 10457, 10, -4 }, { 5155, 10, -4 }, { -10125, 10, -4 }, { -20233, 10, -4 }, { -7833, 10, -4 }, { 3915, 10, -4 }, { -17364, 10, -4 }, { 6134, 10, -4 }, { -3398, 10, -4 }, { -15146, 10, -4 }, { 2041, 10, -3 }, { 28014, 10, -4 }, { 6583, 10, -4 }, { -1772, 10, -3 }, { -15972, 10, -4 }, { 7956, 10, -4 }, { 21716, 10, -4 }, { -10881, 10, -4 }, { -24079, 10, -4 }, { 13807, 10, -4 }, { 15003, 10, -4 }, { 13302, 10, -4 }, { 14296, 10, -4 }, { 3701, 10, -4 }, { -28478, 10, -4 }, { 11122, 10, -4 }, { -26571, 10, -4 }, { -2144, 10, -4 }, { -22567, 10, -4 }, { 12729, 10, -4 }, { 20755, 10, -4 }, { 30023, 10, -4 }, { 31876, 10, -4 }, { 2398, 10, -3 }, { 36653, 10, -4 } }, z { { -3712, 10, -4 }, { 3898, 10, -4 }, { 6169, 10, -4 }, { -13408, 10, -4 }, { 1055, 10, -3 }, { 2513, 10, -4 }, { 4466, 10, -4 }, { 4815, 10, -4 }, { -3183, 10, -4 }, { 10881, 10, -4 }, { 2874, 10, -4 }, { -1281, 10, -4 }, { 4317, 10, -4 }, { -171, 10, -3 }, { -1374, 10, -3 }, { 1506, 10, -4 }, { 8925, 10, -4 }, { -2055, 10, -4 }, { 1933, 10, -4 }, { -9494, 10, -4 }, { -1517, 10, -4 }, { -8955, 10, -4 }, { -12946, 10, -4 }, { -1024, 10, -4 }, { 10179, 10, -4 }, { 14834, 10, -4 }, { 10617, 10, -4 }, { -5365, 10, -4 }, { -13713, 10, -4 }, { -311, 10, -3 }, { 21535, 10, -4 }, { 10112, 10, -4 }, { 12869, 10, -4 }, { -3485, 10, -4 }, { 15754, 10, -4 }, { 1852, 10, -4 }, { -22624, 10, -4 }, { 13458, 10, -4 }, { 7818, 10, -4 }, { -12714, 10, -4 }, { -11891, 10, -4 }, { -18744, 10, -4 }, { 3225, 10, -4 }, { -11897, 10, -4 }, { 2846, 10, -4 }, { 4599, 10, -4 }, { 19798, 10, -4 }, { 12479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC13700000001" }, { 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 { 689129, 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 { 40598, 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 { "10 15 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"20157964 124 18272091587277593190", "20281389 69 17676767595854371317", "20554085 129 17240478113229795280", "20721686 146 18191312779374408412", "21033648 29 18040718116823083602", "21049683 118 18115572868685025114", "21150785 3 17346597482469226197", "21315759 40 16128379242327416990", "21365058 113 14045736054291706403", "21521721 280 18413394228466774235", "21792934 111 17458613472191231292", "220451 1 12468647144338754642", "221357 26 18202002092977820440", "22224240 67 17821727243236129763", "23081809 10 16630254627365719283", "23198884 109 18060140908492522587", "23522609 53 16844751775597203817", "23559900 14 18410008875462866289", "24771293 8 18042403693955451572", "29717793 49 17775290426251816790", "300161 21 17894629245161691499", "33532 11 9295289434739591433", "34797466 226 18202286870436033774", "3545911 37 18040721333848689547", "3918712 181 18115029718568248228", "4073 2 18334299802866281450", "4340502 62 14779548967432787075", "504579 68 16845296063770107892", "57307002 103 11454734738652861135", "5758199 1 18260832579597990537", "58902169 19 17704066309035162812", "5937810 71 18340485544649324957", "59682541 35 17822301184881254545", "59682541 52 17918002646597465142", "59755656 215 18114182999539263727", "636775 8 14117516592916429693" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49343, 10, -2 }, { 2322, 10, -2 }, { 218, 10, -2 }, { 111, 10, -2 }, { 1666, 10, -2 }, { 5, 10, -1 }, { 15, 10, -2 }, { 1281, 10, -2 }, { 611, 10, -2 }, { -388, 10, -2 }, { -51, 10, -2 }, { 29, 10, -2 }, { -21, 10, -2 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1051332, 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 { 2775, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 42, 28, 71, 9, 24, 18, 52, 23, 19, 62, 48, 61, 43, 31, 35, 59, 56, 58, 33, 2, 46, 45, 44, 70, 5, 13, 41, 60, 21, 26, 47, 51, 4, 69, 53, 54, 11, 10, 37, 67, 25, 40, 49, 66, 55, 27, 20, 15, 65, 8, 39, 32, 17, 36, 57, 38, 22, 6, 30, 34, 64, 16, 68, 50, 29, 12, 63, 3, 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 -0.08", "10 0.37", "11 0.37", "12 0.01", "13 0.46", "14 -0.3", "15 0.08", "16 -0.01", "17 0.08", "18 0.05", "19 -0.15", "2 -0.82", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.37", "25 0.37", "3 0.03", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.84", "7 0.18" } }, { 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 { 52, 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 { "8", "1 3 donor", "1 6 cation", "3 2 5 13 cation", "3 3 4 12 cation", "5 1 5 13 16 17 rings", "5 3 4 12 14 15 rings", "6 18 19 20 21 22 23 rings", "6 2 7 8 9 10 11 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 } } }