PC-Compounds ::= { { id { id cid 56697297 }, 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 { o, o, o, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 10, 15, 25, 13, 8, 9, 10, 11, 13, 34, 7, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 12, 15, 35, 14, 17, 19, 22, 17, 18, 21, 36, 20, 23, 20, 37, 38, 39, 40, 41, 24, 45, 42, 43, 44, 25, 46, 47 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 5, lbottom 10, right 12, rtop 15, rbottom 35, parity same, type planar } }, 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 { { -2435, 10, -3 }, { -3702, 10, -4 }, { -243, 10, -4 }, { -27799, 10, -4 }, { -1939, 10, -4 }, { -31511, 10, -4 }, { -41756, 10, -4 }, { -26485, 10, -4 }, { -35357, 10, -4 }, { -22884, 10, -4 }, { -15423, 10, -4 }, { -22436, 10, -4 }, { 489, 10, -3 }, { 19554, 10, -4 }, { -16916, 10, -4 }, { 38648, 10, -4 }, { 24882, 10, -4 }, { 47087, 10, -4 }, { 27992, 10, -4 }, { 41758, 10, -4 }, { 44122, 10, -4 }, { -2376, 10, -3 }, { 61857, 10, -4 }, { -14134, 10, -4 }, { -2092, 10, -4 }, { -23293, 10, -4 }, { -35713, 10, -4 }, { -51167, 10, -4 }, { -43851, 10, -4 }, { -32852, 10, -4 }, { -16146, 10, -4 }, { -28244, 10, -4 }, { -42664, 10, -4 }, { 3164, 10, -4 }, { -332, 10, -2 }, { 18502, 10, -4 }, { 24033, 10, -4 }, { 4819, 10, -3 }, { 51127, 10, -4 }, { 4921, 10, -3 }, { 36219, 10, -4 }, { 64246, 10, -4 }, { 65984, 10, -4 }, { 67001, 10, -4 }, { -34357, 10, -4 }, { -15765, 10, -4 }, { 8, 10, -1 } }, y { { 11804, 10, -4 }, { -2998, 10, -3 }, { 20591, 10, -4 }, { 16147, 10, -4 }, { -2305, 10, -4 }, { 25776, 10, -4 }, { 31291, 10, -4 }, { 13213, 10, -4 }, { 28426, 10, -4 }, { 8806, 10, -4 }, { -3483, 10, -4 }, { -14874, 10, -4 }, { 9729, 10, -4 }, { 9075, 10, -4 }, { -28101, 10, -4 }, { -145, 10, -3 }, { -835, 10, -4 }, { 7847, 10, -4 }, { 18372, 10, -4 }, { 17759, 10, -4 }, { -12158, 10, -4 }, { -39996, 10, -4 }, { 7381, 10, -4 }, { -49815, 10, -4 }, { -43221, 10, -4 }, { 32941, 10, -4 }, { 23711, 10, -4 }, { 25743, 10, -4 }, { 41915, 10, -4 }, { 4587, 10, -4 }, { 10798, 10, -4 }, { 36268, 10, -4 }, { 27219, 10, -4 }, { -10883, 10, -4 }, { -14611, 10, -4 }, { -7978, 10, -4 }, { 26136, 10, -4 }, { 25072, 10, -4 }, { -18516, 10, -4 }, { -7775, 10, -4 }, { -18686, 10, -4 }, { 8586, 10, -4 }, { -2094, 10, -4 }, { 15413, 10, -4 }, { -41495, 10, -4 }, { -60377, 10, -4 }, { -46344, 10, -4 } }, z { { -21554, 10, -4 }, { 507, 10, -4 }, { -8492, 10, -4 }, { 908, 10, -4 }, { -4747, 10, -4 }, { 22152, 10, -4 }, { 12331, 10, -4 }, { 1517, 10, -3 }, { -116, 10, -3 }, { -9708, 10, -4 }, { -6356, 10, -4 }, { -5321, 10, -4 }, { -5917, 10, -4 }, { -3593, 10, -4 }, { -2052, 10, -4 }, { 6817, 10, -4 }, { 4651, 10, -4 }, { 74, 10, -3 }, { -967, 10, -3 }, { -7502, 10, -4 }, { 15675, 10, -4 }, { -1117, 10, -4 }, { 2901, 10, -4 }, { 2233, 10, -4 }, { 3104, 10, -4 }, { 23337, 10, -4 }, { 32031, 10, -4 }, { 1329, 10, -3 }, { 13837, 10, -4 }, { 17412, 10, -4 }, { 17778, 10, -4 }, { -3983, 10, -4 }, { -9212, 10, -4 }, { -2914, 10, -4 }, { -6933, 10, -4 }, { 9779, 10, -4 }, { -16164, 10, -4 }, { -12325, 10, -4 }, { 10164, 10, -4 }, { 24322, 10, -4 }, { 19545, 10, -4 }, { 13517, 10, -4 }, { -711, 10, -4 }, { -2492, 10, -4 }, { -2644, 10, -4 }, { 3814, 10, -4 }, { 5355, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036121D100000001" }, { 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 { 66409, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35525, 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 { "10616163 171 18263638636373025542", "11036077 51 18412546509217585051", "11552529 35 18267301117872724386", "12549972 3 17344659013747577942", "12553582 1 17758387861600108446", "12788726 201 18270109244806041983", "12839892 36 18337124380187980809", "12969540 37 16464453037042359423", "13004483 165 17979920737076437227", "13140716 1 18194970642935086511", "133893 2 17764287458979256463", "13583140 156 16950279581453099284", "13631057 29 17976537535998246732", "138480 1 17185027267961110879", "14081887 123 17979902032620061336", "14363568 33 17689725155678413194", "14866123 147 18410857702339181859", "15842332 3 17897461698805143636", "15927050 60 18269559351458476183", "17138139 8 17913170348727666607", "18785283 64 17976547104827004547", "20602899 9 18190997124145031461", "20739085 24 17903364710493789512", "21033650 10 17632031757892766904", "21120745 212 17761798529415455421", "23558518 356 18342459214410826551", "23559900 14 17976523233367033820", "3091708 16 9124849752245751031", "394222 165 17126221070324830009", "4616759 239 18200013171533861336", "463206 1 17325487104425708682", "5104073 3 18338505440012971232", "58807428 26 18267587901202192033", "59755656 520 18341334400819154692", "79837 15 18411424994482914403", "9981440 41 17418093191647580828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 95, 10, -1 }, { 568, 10, -2 }, { 143, 10, -2 }, { 139, 10, -1 }, { 846, 10, -2 }, { -3, 10, -1 }, { -658, 10, -2 }, { -251, 10, -2 }, { -774, 10, -2 }, { -107, 10, -2 }, { -79, 10, -2 }, { -102, 10, -2 }, { -215, 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 { 1047606, 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 { 2687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 82, 71, 83, 57, 39, 78, 81, 84, 32, 72, 75, 52, 62, 74, 69, 21, 66, 68, 61, 65, 59, 56, 51, 76, 64, 58, 31, 38, 43, 50, 7, 67, 54, 63, 48, 79, 17, 36, 34, 18, 77, 23, 45, 55, 27, 24, 37, 16, 9, 70, 8, 6, 41, 20, 19, 30, 28, 47, 33, 22, 46, 5, 26, 73, 40, 29, 11, 25, 49, 4, 80, 44, 2, 12, 42, 15, 10, 60, 13, 85, 35, 14, 3 } } } } }, 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 -0.57", "10 0.62", "11 0.12", "12 -0.11", "13 0.54", "14 0.09", "15 0.09", "16 -0.14", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.14", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.01", "3 -0.57", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "5 -0.54", "8 0.3", "9 0.3" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 2 15 22 24 25 rings", "5 4 6 7 8 9 rings", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }