PC-Compounds ::= { { id { id cid 46926448 }, 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 { br, br, s, s, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 5, 6, 7, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 24, 8, 9, 11, 19, 19, 24, 30, 30, 30, 18, 16, 17, 18, 20, 40, 14, 15, 18, 31, 16, 32, 33, 17, 34, 35, 36, 37, 38, 39, 21, 22, 41, 42, 23, 43, 25, 26, 24, 27, 44, 28, 45, 29, 46, 29, 47, 30 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, 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 { { -1855, 10, -4 }, { -13782, 10, -4 }, { 38201, 10, -4 }, { 13149, 10, -4 }, { -41947, 10, -4 }, { -45014, 10, -4 }, { -58675, 10, -4 }, { 38058, 10, -4 }, { 4954, 10, -3 }, { 11887, 10, -4 }, { 34668, 10, -4 }, { 1106, 10, -4 }, { 24298, 10, -4 }, { 22104, 10, -4 }, { 36169, 10, -4 }, { 22202, 10, -4 }, { 35759, 10, -4 }, { 11912, 10, -4 }, { 23778, 10, -4 }, { -11933, 10, -4 }, { 19155, 10, -4 }, { -20644, 10, -4 }, { 6722, 10, -4 }, { 2318, 10, -4 }, { -18436, 10, -4 }, { -30937, 10, -4 }, { -26521, 10, -4 }, { -39024, 10, -4 }, { -36817, 10, -4 }, { -45441, 10, -4 }, { 2639, 10, -3 }, { 12882, 10, -4 }, { 30299, 10, -4 }, { 45384, 10, -4 }, { 36861, 10, -4 }, { 13365, 10, -4 }, { 21736, 10, -4 }, { 45017, 10, -4 }, { 27368, 10, -4 }, { 2295, 10, -4 }, { -10803, 10, -4 }, { -16449, 10, -4 }, { 24537, 10, -4 }, { -10557, 10, -4 }, { -32757, 10, -4 }, { -24653, 10, -4 }, { -47013, 10, -4 } }, y { { -29127, 10, -4 }, { -42252, 10, -4 }, { -1399, 10, -3 }, { -28877, 10, -4 }, { -20308, 10, -4 }, { -13316, 10, -4 }, { -7221, 10, -4 }, { -17937, 10, -4 }, { -16948, 10, -4 }, { 24481, 10, -4 }, { 2749, 10, -4 }, { 35213, 10, -4 }, { 29578, 10, -4 }, { 22291, 10, -4 }, { 23836, 10, -4 }, { 7085, 10, -4 }, { 8608, 10, -4 }, { 29313, 10, -4 }, { -20677, 10, -4 }, { 36439, 10, -4 }, { -20714, 10, -4 }, { 24564, 10, -4 }, { -27563, 10, -4 }, { -32502, 10, -4 }, { 12498, 10, -4 }, { 2559, 10, -3 }, { 1462, 10, -4 }, { 14554, 10, -4 }, { 249, 10, -3 }, { -932, 10, -3 }, { 40156, 10, -4 }, { 25326, 10, -4 }, { 25114, 10, -4 }, { 2671, 10, -3 }, { 28185, 10, -4 }, { 3882, 10, -4 }, { 2678, 10, -4 }, { 5291, 10, -4 }, { 5451, 10, -4 }, { 3936, 10, -3 }, { 37643, 10, -4 }, { 45668, 10, -4 }, { -16172, 10, -4 }, { 11518, 10, -4 }, { 34921, 10, -4 }, { -7838, 10, -4 }, { 15446, 10, -4 } }, z { { -30533, 10, -4 }, { 1217, 10, -4 }, { 8101, 10, -4 }, { 11062, 10, -4 }, { -2203, 10, -4 }, { 18156, 10, -4 }, { 2452, 10, -4 }, { 22018, 10, -4 }, { -384, 10, -4 }, { -17677, 10, -4 }, { 7012, 10, -4 }, { -55, 10, -4 }, { 2087, 10, -4 }, { 15359, 10, -4 }, { -5666, 10, -4 }, { 13942, 10, -4 }, { -6653, 10, -4 }, { -6385, 10, -4 }, { 431, 10, -4 }, { -6165, 10, -4 }, { -12545, 10, -4 }, { -3246, 10, -4 }, { -13778, 10, -4 }, { -1695, 10, -4 }, { -9889, 10, -4 }, { 6111, 10, -4 }, { -7177, 10, -4 }, { 8823, 10, -4 }, { 218, 10, -3 }, { 5101, 10, -4 }, { 4188, 10, -4 }, { 20415, 10, -4 }, { 22112, 10, -4 }, { -423, 10, -4 }, { -15709, 10, -4 }, { 8322, 10, -4 }, { 23955, 10, -4 }, { -11461, 10, -4 }, { -12877, 10, -4 }, { 9135, 10, -4 }, { -17005, 10, -4 }, { -2361, 10, -4 }, { -20769, 10, -4 }, { -17291, 10, -4 }, { 11377, 10, -4 }, { -12472, 10, -4 }, { 16136, 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 "02CC0A7000000001" }, { 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 { 4298, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45689, 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 { "10006869 2 18196647630122442663", "10675989 125 16612491257469039999", "10816530 23 16556221404469924180", "10838868 158 17833567695115284562", "11513181 2 17987244523825899358", "12156800 1 16160508281997950134", "12422481 6 17623255331858208314", "12633257 1 18191022309479768297", "12978246 48 18411416232680974339", "13122387 1 17474387976589081145", "13140716 1 18340199679060425208", "13383661 66 17843709706538956526", "13402501 40 18410575050393206499", "1361 2 18265330806189748819", "14117953 113 18340482275614009127", "14251757 17 11455352561050369355", "14251757 5 16683744485114956647", "14725015 67 18263351525929217843", "19301679 30 18335999627412160697", "19311894 1 15167991466809602924", "19930381 70 18408887309014111641", "20764821 26 18264496083100056339", "20775530 9 18336259072414945801", "35225 105 17701825607390199701", "373842 8 18049441741000022683", "392239 28 18408609175654625251", "394071 54 18270978843219627459", "437795 70 17982761819609452198", "445580 102 18267019449374656532", "463206 1 18265617774081503721", "5081480 168 16913999992487497023", "5309563 4 18410291393895102949", "6287921 2 18272095984976139495", "6823239 73 17984152465379239118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58758, 10, -2 }, { 882, 10, -2 }, { 603, 10, -2 }, { 182, 10, -2 }, { 599, 10, -2 }, { 6, 10, -1 }, { -66, 10, -2 }, { 68, 10, -2 }, { 35, 10, -1 }, { -41, 10, -2 }, { -125, 10, -2 }, { -56, 10, -2 }, { 12, 10, -1 }, { -18, 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 { 1192567, 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 { 3473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 100, 86, 85, 95, 11, 96, 56, 109, 89, 15, 67, 46, 78, 112, 58, 62, 16, 98, 81, 34, 57, 65, 82, 75, 94, 52, 41, 103, 60, 90, 47, 39, 59, 64, 87, 49, 102, 108, 25, 88, 36, 113, 97, 69, 72, 71, 93, 5, 24, 66, 106, 51, 32, 53, 18, 74, 42, 54, 92, 13, 35, 79, 12, 10, 111, 80, 45, 44, 2, 70, 105, 63, 84, 43, 26, 110, 107, 40, 104, 99, 91, 83, 77, 8, 7, 76, 73, 21, 28, 68, 14, 31, 48, 17, 114, 6, 38, 22, 61, 30, 55, 20, 19, 50, 29, 4, 101, 115, 9, 37, 3, 27, 23 } } } } }, 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 { "34", "1 -0.06", "10 -0.57", "11 -0.85", "12 -0.73", "13 0.06", "16 0.36", "17 0.36", "18 0.57", "19 -0.02", "2 -0.06", "20 0.44", "21 -0.15", "22 -0.14", "23 0.06", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 1.5", "30 1.16", "4 -0.08", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.65", "9 -0.65" } }, { 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 { 82, 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 { "9", "1 1 hydrophobe", "1 10 acceptor", "1 12 donor", "1 2 hydrophobe", "1 8 acceptor", "1 9 acceptor", "5 4 19 21 23 24 rings", "6 11 13 14 15 16 17 rings", "6 22 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 2 } } }