PC-Compounds ::= { { id { id cid 56840754 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 25, 28, 27, 29, 5, 7, 12, 13, 14, 6, 30, 31, 8, 32, 33, 9, 10, 11, 34, 35, 13, 15, 14, 16, 17, 20, 36, 37, 38, 18, 19, 21, 39, 22, 40, 25, 41, 23, 42, 24, 43, 26, 44, 23, 45, 24, 46, 47, 48, 27, 27, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 37766, 10, -4 }, { 4892, 10, -3 }, { -14509, 10, -4 }, { -33485, 10, -4 }, { -524, 10, -4 }, { 7582, 10, -4 }, { -20952, 10, -4 }, { 22593, 10, -4 }, { -21163, 10, -4 }, { -27014, 10, -4 }, { 29608, 10, -4 }, { -21956, 10, -4 }, { -27632, 10, -4 }, { -33253, 10, -4 }, { -15149, 10, -4 }, { -26953, 10, -4 }, { 30501, 10, -4 }, { -27877, 10, -4 }, { -39304, 10, -4 }, { 35197, 10, -4 }, { -15533, 10, -4 }, { -33073, 10, -4 }, { -21912, 10, -4 }, { -39261, 10, -4 }, { 36981, 10, -4 }, { 41679, 10, -4 }, { 42571, 10, -4 }, { 31793, 10, -4 }, { 54359, 10, -4 }, { 592, 10, -4 }, { 334, 10, -3 }, { 6647, 10, -4 }, { 3676, 10, -4 }, { 27389, 10, -4 }, { 24071, 10, -4 }, { -22547, 10, -4 }, { -32178, 10, -4 }, { -1729, 10, -3 }, { -10692, 10, -4 }, { -22213, 10, -4 }, { 26012, 10, -4 }, { -3282, 10, -3 }, { -44218, 10, -4 }, { 34536, 10, -4 }, { -11021, 10, -4 }, { -33013, 10, -4 }, { -22302, 10, -4 }, { -44066, 10, -4 }, { 45774, 10, -4 }, { 33347, 10, -4 }, { 20963, 10, -4 }, { 3671, 10, -3 }, { 59031, 10, -4 }, { 62258, 10, -4 }, { 46532, 10, -4 } }, y { { 23163, 10, -4 }, { 497, 10, -4 }, { 927, 10, -4 }, { -4067, 10, -4 }, { 4488, 10, -4 }, { -6184, 10, -4 }, { -767, 10, -4 }, { -3171, 10, -4 }, { -13381, 10, -4 }, { 10196, 10, -4 }, { -2159, 10, -4 }, { -834, 10, -4 }, { -14593, 10, -4 }, { 8062, 10, -4 }, { -24571, 10, -4 }, { 22985, 10, -4 }, { 10152, 10, -4 }, { -27126, 10, -4 }, { 18938, 10, -4 }, { -13537, 10, -4 }, { -36991, 10, -4 }, { 33692, 10, -4 }, { -38268, 10, -4 }, { 31661, 10, -4 }, { 11086, 10, -4 }, { -12602, 10, -4 }, { -291, 10, -4 }, { 34292, 10, -4 }, { -11595, 10, -4 }, { 14137, 10, -4 }, { 5846, 10, -4 }, { -15825, 10, -4 }, { -757, 10, -3 }, { -1101, 10, -3 }, { 6129, 10, -4 }, { -11426, 10, -4 }, { 2997, 10, -4 }, { 4548, 10, -4 }, { -24223, 10, -4 }, { 24937, 10, -4 }, { 18657, 10, -4 }, { -28386, 10, -4 }, { 17603, 10, -4 }, { -23185, 10, -4 }, { -45652, 10, -4 }, { 4356, 10, -3 }, { -47923, 10, -4 }, { 39949, 10, -4 }, { -21848, 10, -4 }, { 43052, 10, -4 }, { 33024, 10, -4 }, { 36418, 10, -4 }, { -9123, 10, -4 }, { -15605, 10, -4 }, { -18968, 10, -4 } }, z { { 10093, 10, -4 }, { 21684, 10, -4 }, { -193, 10, -2 }, { 17737, 10, -4 }, { -19828, 10, -4 }, { -27184, 10, -4 }, { -6745, 10, -4 }, { -28285, 10, -4 }, { -71, 10, -3 }, { -527, 10, -4 }, { -14976, 10, -4 }, { -31544, 10, -4 }, { 11705, 10, -4 }, { 11881, 10, -4 }, { -6731, 10, -4 }, { -6364, 10, -4 }, { -848, 10, -3 }, { 17764, 10, -4 }, { 18123, 10, -4 }, { -9155, 10, -4 }, { -465, 10, -4 }, { 82, 10, -4 }, { 11808, 10, -4 }, { 12351, 10, -4 }, { 3838, 10, -4 }, { 3161, 10, -4 }, { 9657, 10, -4 }, { 3465, 10, -4 }, { 26943, 10, -4 }, { -24921, 10, -4 }, { -9669, 10, -4 }, { -22144, 10, -4 }, { -37335, 10, -4 }, { -3429, 10, -3 }, { -33926, 10, -4 }, { -34246, 10, -4 }, { -30591, 10, -4 }, { -39868, 10, -4 }, { -16574, 10, -4 }, { -15946, 10, -4 }, { -13498, 10, -4 }, { 27381, 10, -4 }, { 27744, 10, -4 }, { -14117, 10, -4 }, { -5208, 10, -4 }, { -4446, 10, -4 }, { 16765, 10, -4 }, { 17466, 10, -4 }, { 7082, 10, -4 }, { 9849, 10, -4 }, { 2403, 10, -4 }, { -6089, 10, -4 }, { 36533, 10, -4 }, { 20501, 10, -4 }, { 2903, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363523200000001" }, { 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 { 1297077, 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 { 40663, 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 { "10673678 19 15696322751390989777", "10764073 3 14852730160150585343", "10842051 180 17178834247812531964", "10928967 22 15574715768556799688", "11070050 100 17619390561191499441", "11477941 20 10087343600044656610", "11552529 35 18191299584237296326", "11578080 2 17389946991774427909", "11582403 64 17913213057840116909", "11607047 403 7922019375352225463", "11640471 11 13541642863541551839", "11672396 43 14835835124138379732", "11725454 13 17772208422455693487", "12422481 6 17315080943647454907", "12633257 1 18335974295077551300", "12788726 201 17683564914398366799", "12925494 130 17691416213600559657", "13004483 165 18195529427139632235", "13103583 49 18261382326932681368", "13583140 156 18201170879071614006", "14468879 13 17489869310724725847", "14932701 244 13613378455238382582", "14950920 106 18262509403449774480", "150020 26 17462854172639393386", "15274700 34 18187649167611266699", "15537594 2 16660658310650330646", "16110190 28 17823426994214637926", "16728300 4 17023480681064311643", "16994733 274 17059491817347196097", "17809404 112 14130445814461284336", "17974551 9 18188784863568618778", "19315092 285 17247200673794147674", "20554085 129 18046919186637765065", "21033648 29 18268720402321333445", "212916 134 18193293909493796517", "21475661 188 17914628158958930501", "238918 7 16882713324984668173", "345986 75 17681295548263471187", "469060 322 16844154860847440655", "508180 173 15693248464780970508", "5309563 4 17548417463143072649", "9981440 41 17560787819174506534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57511, 10, -2 }, { 1021, 10, -2 }, { 422, 10, -2 }, { 291, 10, -2 }, { 1049, 10, -2 }, { 49, 10, -2 }, { 128, 10, -2 }, { -325, 10, -2 }, { -712, 10, -2 }, { -416, 10, -2 }, { -193, 10, -2 }, { 118, 10, -2 }, { 5, 10, -1 }, { -2, 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 { 125854, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 82, 34, 115, 118, 62, 109, 66, 46, 140, 117, 14, 49, 59, 85, 119, 80, 81, 4, 137, 104, 65, 67, 30, 87, 61, 142, 20, 133, 129, 135, 114, 40, 50, 130, 55, 70, 107, 43, 83, 18, 16, 139, 72, 33, 26, 17, 58, 92, 124, 27, 113, 125, 120, 52, 21, 37, 122, 54, 90, 69, 103, 99, 11, 10, 63, 15, 9, 22, 101, 131, 102, 3, 41, 126, 75, 136, 88, 73, 127, 68, 32, 79, 5, 64, 23, 91, 128, 76, 121, 105, 57, 56, 29, 53, 89, 100, 19, 51, 77, 134, 95, 108, 78, 45, 48, 28, 60, 2, 13, 106, 132, 94, 74, 12, 39, 138, 110, 84, 44, 123, 111, 25, 93, 47, 96, 42, 71, 141, 86, 31, 38, 112, 97, 24, 36, 35, 6, 7, 8, 116, 98 } } } } }, 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 { "37", "1 -0.36", "11 -0.14", "12 0.37", "13 0.31", "14 0.31", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.28", "29 0.28", "3 -0.84", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.37", "7 0.1", "8 0.14" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 10 14 16 19 22 24 rings", "6 11 17 20 25 26 27 rings", "6 4 7 9 10 13 14 rings", "6 9 13 15 18 21 23 rings" } } }, count { heavy-atom 29, 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 } } }