PC-Compounds ::= { { id { id cid 70869218 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 14, 11, 37, 12, 38, 15, 19, 14, 16, 17, 17, 18, 16, 26, 24, 25, 46, 22, 26, 22, 49, 50, 12, 13, 31, 14, 32, 15, 33, 34, 35, 36, 18, 39, 22, 20, 40, 41, 21, 42, 43, 23, 25, 24, 27, 28, 44, 45, 29, 47, 30, 48, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 5, bottom 12, below 34, parity clockwise, 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 }, conformers { { x { { -17024, 10, -4 }, { -4659, 10, -3 }, { -45327, 10, -4 }, { -2948, 10, -4 }, { -14904, 10, -4 }, { -4572, 10, -4 }, { -4279, 10, -4 }, { 35993, 10, -4 }, { 1203, 10, -3 }, { 16401, 10, -4 }, { -37235, 10, -4 }, { -3392, 10, -3 }, { -23881, 10, -4 }, { -24263, 10, -4 }, { -15099, 10, -4 }, { -6265, 10, -4 }, { -13525, 10, -4 }, { 44, 10, -4 }, { 5784, 10, -4 }, { 20079, 10, -4 }, { 25181, 10, -4 }, { 951, 10, -3 }, { 22006, 10, -4 }, { 28918, 10, -4 }, { 33797, 10, -4 }, { 5082, 10, -4 }, { 1389, 10, -3 }, { 28116, 10, -4 }, { 12994, 10, -4 }, { 20006, 10, -4 }, { -41456, 10, -4 }, { -29133, 10, -4 }, { -25067, 10, -4 }, { -29479, 10, -4 }, { -12948, 10, -4 }, { -20181, 10, -4 }, { -48119, 10, -4 }, { -51449, 10, -4 }, { -19266, 10, -4 }, { 2546, 10, -4 }, { 5385, 10, -4 }, { 2666, 10, -3 }, { 20549, 10, -4 }, { 38558, 10, -4 }, { 7368, 10, -4 }, { 4193, 10, -3 }, { 847, 10, -3 }, { 33555, 10, -4 }, { 14548, 10, -4 }, { 23241, 10, -4 }, { 6767, 10, -4 }, { 19155, 10, -4 } }, y { { -10168, 10, -4 }, { -16611, 10, -4 }, { 9099, 10, -4 }, { -29071, 10, -4 }, { 1405, 10, -3 }, { 33207, 10, -4 }, { 8798, 10, -4 }, { -1341, 10, -4 }, { 25861, 10, -4 }, { 45023, 10, -4 }, { -13947, 10, -4 }, { 835, 10, -4 }, { -20106, 10, -4 }, { 2291, 10, -4 }, { -23541, 10, -4 }, { 16383, 10, -4 }, { 24426, 10, -4 }, { 28305, 10, -4 }, { -3253, 10, -3 }, { -33655, 10, -4 }, { -20617, 10, -4 }, { 33015, 10, -4 }, { -15069, 10, -4 }, { -2978, 10, -4 }, { -1195, 10, -3 }, { 14366, 10, -4 }, { -19184, 10, -4 }, { 5234, 10, -4 }, { -11071, 10, -4 }, { 946, 10, -4 }, { -17762, 10, -4 }, { 3147, 10, -4 }, { -28935, 10, -4 }, { 3859, 10, -4 }, { -14669, 10, -4 }, { -30895, 10, -4 }, { -26214, 10, -4 }, { 6667, 10, -4 }, { 25051, 10, -4 }, { -42109, 10, -4 }, { -24941, 10, -4 }, { -37, 10, -1 }, { -41249, 10, -4 }, { -12356, 10, -4 }, { 8881, 10, -4 }, { 6563, 10, -4 }, { -28589, 10, -4 }, { 14602, 10, -4 }, { 50375, 10, -4 }, { 48231, 10, -4 }, { -14206, 10, -4 }, { 7099, 10, -4 } }, z { { 8481, 10, -4 }, { 7006, 10, -4 }, { -2725, 10, -4 }, { -6675, 10, -4 }, { 6309, 10, -4 }, { 11127, 10, -4 }, { -14893, 10, -4 }, { -4484, 10, -4 }, { -21097, 10, -4 }, { -7448, 10, -4 }, { -3434, 10, -4 }, { -391, 10, -3 }, { 538, 10, -4 }, { 7806, 10, -4 }, { -11416, 10, -4 }, { -4009, 10, -4 }, { 15144, 10, -4 }, { -831, 10, -4 }, { -17363, 10, -4 }, { -1218, 10, -3 }, { -6537, 10, -4 }, { -9873, 10, -4 }, { 6177, 10, -4 }, { 7213, 10, -4 }, { -12854, 10, -4 }, { -22883, 10, -4 }, { 16935, 10, -4 }, { 18515, 10, -4 }, { 28304, 10, -4 }, { 2906, 10, -3 }, { -12776, 10, -4 }, { -13472, 10, -4 }, { 6921, 10, -4 }, { 17325, 10, -4 }, { -17413, 10, -4 }, { -17764, 10, -4 }, { 7159, 10, -4 }, { -9877, 10, -4 }, { 24286, 10, -4 }, { -21578, 10, -4 }, { -25281, 10, -4 }, { -20286, 10, -4 }, { -4276, 10, -4 }, { -22552, 10, -4 }, { -31958, 10, -4 }, { -6585, 10, -4 }, { 16654, 10, -4 }, { 19104, 10, -4 }, { 927, 10, -4 }, { -14165, 10, -4 }, { 36641, 10, -4 }, { 37981, 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 "043960E200000001" }, { 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 { 652058, 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 { 92061, 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 { "10165383 225 16828701912034532184", "10498660 4 18339359673777949059", "12156800 1 15045317278949354586", "12633257 1 17411626791923915707", "128993 33 17764303942931895320", "133893 2 17249733978200894807", "14955137 171 18269006434585392923", "15664445 248 18334857177957225704", "17492 54 17823718532161884916", "20567600 347 17613157790086568345", "20600515 1 18113885079069525482", "20764821 26 16461358341237814676", "20905425 154 17322966997482218514", "21421861 104 18265914608172774337", "23419403 2 16755428683322163557", "23559900 14 18271803458737261869", "35225 105 17768509613262404380", "3524813 1 17988644047598872830", "57527306 92 18187362168731496774", "58250162 1 17696759130982101222", "6287921 2 18200598119560536010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56402, 10, -2 }, { 573, 10, -2 }, { 482, 10, -2 }, { 238, 10, -2 }, { 353, 10, -2 }, { 279, 10, -2 }, { -88, 10, -2 }, { -323, 10, -2 }, { -71, 10, -2 }, { -13, 10, -2 }, { 218, 10, -2 }, { -174, 10, -2 }, { 33, 10, -2 }, { 13, 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 { 1245251, 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 { 3001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 97, 96, 53, 15, 56, 59, 35, 48, 22, 23, 57, 16, 90, 46, 79, 70, 38, 78, 54, 44, 101, 86, 33, 81, 34, 30, 25, 75, 18, 71, 29, 58, 8, 83, 12, 88, 49, 84, 95, 72, 4, 31, 20, 37, 21, 68, 2, 47, 73, 13, 39, 50, 24, 80, 62, 61, 9, 28, 3, 32, 64, 52, 87, 6, 11, 100, 40, 82, 36, 65, 92, 41, 69, 19, 27, 51, 55, 43, 45, 67, 14, 26, 17, 77, 63, 91, 98, 66, 10, 89, 76, 93, 94, 7, 85, 74, 99, 42, 60, 5 } } } } }, 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 { "41", "1 -0.56", "10 -0.9", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.28", "2 -0.68", "20 0.18", "21 -0.18", "22 0.41", "24 -0.15", "25 -0.3", "26 0.47", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.56", "44 0.15", "45 0.15", "46 0.27", "47 0.15", "48 0.15", "49 0.4", "5 0.05", "50 0.4", "51 0.15", "52 0.15", "6 -0.57", "7 -0.57", "8 0.03", "9 -0.62" } }, { 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 { 7, 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 { "18", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 8 cation", "1 8 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 9 26 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "5 8 21 23 24 25 rings", "6 23 24 27 28 29 30 rings", "6 7 9 16 18 22 26 rings" } } }, count { heavy-atom 30, 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 3 } } }