PC-Compounds ::= { { id { id cid 71729189 }, 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, 58, 59, 60, 61, 62, 63 }, element { s, o, o, n, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 28, 31, 18, 21, 6, 15, 18, 11, 21, 53, 7, 9, 10, 8, 13, 32, 11, 16, 33, 12, 34, 35, 14, 36, 37, 12, 38, 39, 40, 17, 41, 42, 15, 43, 44, 45, 46, 20, 47, 48, 19, 49, 50, 19, 51, 52, 22, 23, 24, 25, 54, 26, 55, 28, 56, 57, 27, 58, 27, 59, 60, 29, 30, 61, 31, 62, 63 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 16, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 12, bottom 8, below 38, 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, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -21713, 10, -4 }, { -45025, 10, -4 }, { 14921, 10, -4 }, { -23112, 10, -4 }, { 4429, 10, -4 }, { -10619, 10, -4 }, { -2107, 10, -4 }, { 11203, 10, -4 }, { -13332, 10, -4 }, { -2989, 10, -4 }, { 9001, 10, -4 }, { -375, 10, -4 }, { -9376, 10, -4 }, { -8046, 10, -4 }, { -22718, 10, -4 }, { 20521, 10, -4 }, { -22545, 10, -4 }, { -3453, 10, -3 }, { -33787, 10, -4 }, { 34789, 10, -4 }, { 7838, 10, -4 }, { 39815, 10, -4 }, { 43024, 10, -4 }, { 1742, 10, -4 }, { 53077, 10, -4 }, { 56285, 10, -4 }, { 61312, 10, -4 }, { -13316, 10, -4 }, { -21908, 10, -4 }, { -35566, 10, -4 }, { -36893, 10, -4 }, { 729, 10, -4 }, { 16718, 10, -4 }, { -19293, 10, -4 }, { -19337, 10, -4 }, { -5794, 10, -4 }, { 7891, 10, -4 }, { 1862, 10, -3 }, { -2938, 10, -4 }, { 4955, 10, -4 }, { -2756, 10, -4 }, { -11811, 10, -4 }, { -3324, 10, -4 }, { -6226, 10, -4 }, { -27558, 10, -4 }, { -28117, 10, -4 }, { 17514, 10, -4 }, { 19975, 10, -4 }, { -21309, 10, -4 }, { -25245, 10, -4 }, { -43279, 10, -4 }, { -33235, 10, -4 }, { -527, 10, -4 }, { 33605, 10, -4 }, { 39224, 10, -4 }, { 5176, 10, -4 }, { 5845, 10, -4 }, { 57001, 10, -4 }, { 62697, 10, -4 }, { 71639, 10, -4 }, { -18601, 10, -4 }, { -43989, 10, -4 }, { -46049, 10, -4 } }, y { { 37214, 10, -4 }, { -30274, 10, -4 }, { 29542, 10, -4 }, { -2774, 10, -3 }, { 15056, 10, -4 }, { -20171, 10, -4 }, { -15784, 10, -4 }, { -8797, 10, -4 }, { -7922, 10, -4 }, { -30893, 10, -4 }, { 2763, 10, -4 }, { -1307, 10, -4 }, { -677, 10, -3 }, { -44278, 10, -4 }, { -41369, 10, -4 }, { -4822, 10, -4 }, { -11931, 10, -4 }, { -23759, 10, -4 }, { -1111, 10, -3 }, { -3919, 10, -4 }, { 27551, 10, -4 }, { 8159, 10, -4 }, { -15161, 10, -4 }, { 38673, 10, -4 }, { 8995, 10, -4 }, { -14326, 10, -4 }, { -2247, 10, -4 }, { 38544, 10, -4 }, { 39388, 10, -4 }, { 38933, 10, -4 }, { 37762, 10, -4 }, { -24917, 10, -4 }, { -16461, 10, -4 }, { -10916, 10, -4 }, { -4, 10, -2 }, { -29987, 10, -4 }, { -30503, 10, -4 }, { 5017, 10, -4 }, { 741, 10, -3 }, { -8202, 10, -4 }, { -4977, 10, -4 }, { 2919, 10, -4 }, { -46788, 10, -4 }, { -52446, 10, -4 }, { -48386, 10, -4 }, { -4148, 10, -3 }, { 4609, 10, -4 }, { -12355, 10, -4 }, { -22096, 10, -4 }, { -558, 10, -3 }, { -1025, 10, -3 }, { -2349, 10, -4 }, { 14876, 10, -4 }, { 17055, 10, -4 }, { -24637, 10, -4 }, { 48246, 10, -4 }, { 37945, 10, -4 }, { 18408, 10, -4 }, { -2308, 10, -3 }, { -1596, 10, -4 }, { 40288, 10, -4 }, { 39436, 10, -4 }, { 37196, 10, -4 } }, z { { -15653, 10, -4 }, { -3891, 10, -4 }, { 17377, 10, -4 }, { 2818, 10, -4 }, { 2581, 10, -4 }, { 623, 10, -3 }, { -6206, 10, -4 }, { -1476, 10, -4 }, { 15266, 10, -4 }, { 14867, 10, -4 }, { 866, 10, -3 }, { 20112, 10, -4 }, { -16502, 10, -4 }, { 9844, 10, -4 }, { 7988, 10, -4 }, { -13015, 10, -4 }, { -22074, 10, -4 }, { -3878, 10, -4 }, { -11916, 10, -4 }, { -8446, 10, -4 }, { 7541, 10, -4 }, { -3606, 10, -4 }, { -9045, 10, -4 }, { -773, 10, -4 }, { 638, 10, -4 }, { -4802, 10, -4 }, { 39, 10, -4 }, { -79, 10, -3 }, { 9944, 10, -4 }, { 5913, 10, -4 }, { -7747, 10, -4 }, { -1163, 10, -3 }, { 4085, 10, -4 }, { 23984, 10, -4 }, { 10092, 10, -4 }, { 25454, 10, -4 }, { 1448, 10, -3 }, { 13416, 10, -4 }, { 26263, 10, -4 }, { 2677, 10, -3 }, { -25046, 10, -4 }, { -12272, 10, -4 }, { 278, 10, -4 }, { 1688, 10, -3 }, { 1124, 10, -4 }, { 17528, 10, -4 }, { -1773, 10, -3 }, { -20988, 10, -4 }, { -25996, 10, -4 }, { -3061, 10, -3 }, { -17366, 10, -4 }, { -5432, 10, -4 }, { -6205, 10, -4 }, { -3233, 10, -4 }, { -12771, 10, -4 }, { 3339, 10, -4 }, { -1092, 10, -3 }, { 4371, 10, -4 }, { -5263, 10, -4 }, { 3336, 10, -4 }, { 20213, 10, -4 }, { 12689, 10, -4 }, { -13463, 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 "0446802500000001" }, { 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 { 879988, 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 { 4067, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 18262812774454811137", "11045515 52 18271243940626286022", "11578080 2 17274237527398295776", "11991303 11 18044396940921842110", "12156800 1 18124846050399493584", "12293681 4 18337670931112279215", "12608794 3 18269295558850995977", "12788726 201 18408595972787532978", "140371 6 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Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 23, 26, 20, 17, 6, 8, 5, 9, 11, 22, 18, 19, 4, 21, 15, 7, 25, 16, 12, 2, 14, 24, 10, 3, 13 } } } } }, 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 { "32", "1 -0.08", "11 0.3", "15 0.3", "16 0.14", "18 0.57", "19 0.06", "2 -0.57", "20 -0.14", "21 0.57", "22 -0.15", "23 -0.15", "24 0.24", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "4 -0.66", "5 -0.73", "53 0.37", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 0.3", "60 0.15", "61 0.15", "62 0.15", "63 0.15" } }, { 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 { 8, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 5 donor", "5 1 28 29 30 31 rings", "5 4 6 10 14 15 rings", "6 20 22 23 25 26 27 rings", "6 6 7 8 9 11 12 rings", "7 4 6 7 13 17 18 19 rings" } } }, count { heavy-atom 31, 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 4 } } }