PC-Compounds ::= { { id { id cid 68240909 }, 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, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 27, 9, 11, 12, 10, 13, 16, 17, 19, 21, 13, 17, 13, 20, 18, 21, 27, 51, 52, 10, 28, 29, 30, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 18, 20, 22, 23, 45, 46, 24, 47, 25, 48, 26, 49, 26, 50, 27 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, double, double, single, single, single, 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, 48, 49, 50, 51, 52 }, conformers { { x { { -58861, 10, -4 }, { 7431, 10, -4 }, { 33073, 10, -4 }, { 1938, 10, -4 }, { 1622, 10, -3 }, { 39821, 10, -4 }, { 17449, 10, -4 }, { -50617, 10, -4 }, { 17942, 10, -4 }, { 22841, 10, -4 }, { 6107, 10, -4 }, { -5325, 10, -4 }, { 29483, 10, -4 }, { 1953, 10, -4 }, { -16226, 10, -4 }, { 47015, 10, -4 }, { 13992, 10, -4 }, { 23478, 10, -4 }, { -10678, 10, -4 }, { 36827, 10, -4 }, { 4535, 10, -4 }, { -12672, 10, -4 }, { -21327, 10, -4 }, { -25315, 10, -4 }, { -3397, 10, -3 }, { -35964, 10, -4 }, { -49149, 10, -4 }, { 26589, 10, -4 }, { 14655, 10, -4 }, { 14797, 10, -4 }, { 2689, 10, -3 }, { -825, 10, -4 }, { 15729, 10, -4 }, { -8573, 10, -4 }, { -4329, 10, -4 }, { 8897, 10, -4 }, { -8162, 10, -4 }, { 1847, 10, -4 }, { -12908, 10, -4 }, { -19791, 10, -4 }, { -24895, 10, -4 }, { 51924, 10, -4 }, { 52316, 10, -4 }, { 48212, 10, -4 }, { 4515, 10, -3 }, { -3184, 10, -4 }, { -4841, 10, -4 }, { -20102, 10, -4 }, { -26168, 10, -4 }, { -42101, 10, -4 }, { -43286, 10, -4 }, { -59739, 10, -4 } }, y { { 4853, 10, -4 }, { -36068, 10, -4 }, { -10599, 10, -4 }, { 23932, 10, -4 }, { 5019, 10, -4 }, { 11091, 10, -4 }, { 3944, 10, -3 }, { -96, 10, -2 }, { -2623, 10, -3 }, { -20539, 10, -4 }, { -44971, 10, -4 }, { -2944, 10, -3 }, { 26, 10, -2 }, { -37273, 10, -4 }, { -39573, 10, -4 }, { -14315, 10, -4 }, { 1778, 10, -3 }, { 27562, 10, -4 }, { 18201, 10, -4 }, { 23834, 10, -4 }, { 36924, 10, -4 }, { 7775, 10, -4 }, { 22893, 10, -4 }, { 2043, 10, -4 }, { 17161, 10, -4 }, { 6734, 10, -4 }, { 767, 10, -4 }, { -3094, 10, -3 }, { -1818, 10, -3 }, { -16201, 10, -4 }, { -28683, 10, -4 }, { -53225, 10, -4 }, { -4991, 10, -3 }, { -22507, 10, -4 }, { -23382, 10, -4 }, { -29286, 10, -4 }, { -33166, 10, -4 }, { -44208, 10, -4 }, { -47022, 10, -4 }, { -44743, 10, -4 }, { -34434, 10, -4 }, { -8564, 10, -4 }, { -12602, 10, -4 }, { -24925, 10, -4 }, { 30538, 10, -4 }, { 44261, 10, -4 }, { 4101, 10, -4 }, { 30872, 10, -4 }, { -5926, 10, -4 }, { 20961, 10, -4 }, { -1352, 10, -3 }, { -13886, 10, -4 } }, z { { 3196, 10, -4 }, { 849, 10, -4 }, { -7667, 10, -4 }, { 2079, 10, -4 }, { -3244, 10, -4 }, { -1936, 10, -4 }, { 6055, 10, -4 }, { -12583, 10, -4 }, { 3125, 10, -4 }, { -10128, 10, -4 }, { 12396, 10, -4 }, { -1934, 10, -4 }, { -4088, 10, -4 }, { 24817, 10, -4 }, { -4983, 10, -4 }, { -8829, 10, -4 }, { 241, 10, -4 }, { 2755, 10, -4 }, { 722, 10, -4 }, { 1556, 10, -4 }, { 5558, 10, -4 }, { -8328, 10, -4 }, { 8413, 10, -4 }, { -9687, 10, -4 }, { 7053, 10, -4 }, { -1996, 10, -4 }, { -3412, 10, -4 }, { 8006, 10, -4 }, { 9808, 10, -4 }, { -16165, 10, -4 }, { -16285, 10, -4 }, { 10458, 10, -4 }, { 14285, 10, -4 }, { 5903, 10, -4 }, { -11004, 10, -4 }, { 27565, 10, -4 }, { 24211, 10, -4 }, { 33315, 10, -4 }, { -12297, 10, -4 }, { 3975, 10, -4 }, { -929, 10, -3 }, { -16755, 10, -4 }, { 606, 10, -4 }, { -11279, 10, -4 }, { 3252, 10, -4 }, { 7481, 10, -4 }, { -14881, 10, -4 }, { 15689, 10, -4 }, { -16977, 10, -4 }, { 13184, 10, -4 }, { -18349, 10, -4 }, { -13812, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0411460D00000001" }, { 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 { 830133, 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 { 4073, 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 { "10316853 100 18263652925544362603", "1100329 8 18411415133238288454", "11014199 57 17402048894774813571", "114674 6 18410011039572313520", "12107183 9 17914067404214073265", "12156800 1 17693903664851397346", "12553582 1 17691407412578631223", "13140716 1 18053933237140280824", "138480 1 18122904231281547743", "14844126 61 16532849695351421466", "14931854 50 18338524032076933382", "15110567 62 18409172078120026835", "15483637 11 18051412070142325679", "15927050 60 18198061589374983455", "19026451 147 17975113371903482227", "19591789 44 18411983520493381148", "19930381 70 18339081463118437947", "20028762 73 18273210872434212182", "20764821 26 18337956799888253242", "21197605 99 17981610678191061247", "21421861 104 17616266783868351256", "23558518 356 17831290971214834039", "23559900 14 18342451569495685097", "338550 245 18118969341432965087", "3882209 13 17109563417582652687", "392239 28 18411428306193220195", "4283 87 18342449314663670135", "437795 70 18057625187049616542", "463206 1 18411985762745871479", "5309563 4 18195247715733368355", "7097593 13 17473552343525738228", "86090 222 17896628179087100955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51491, 10, -2 }, { 84, 10, -1 }, { 631, 10, -2 }, { 121, 10, -2 }, { 769, 10, -2 }, { 428, 10, -2 }, { 49, 10, -2 }, { -142, 10, -2 }, { -228, 10, -2 }, { -305, 10, -2 }, { 27, 10, -1 }, { 8, 10, -2 }, { 116, 10, -2 }, { -28, 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 { 1100341, 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 { 2883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 12, 17, 34, 15, 30, 19, 49, 5, 38, 25, 4, 50, 11, 35, 41, 48, 13, 6, 29, 42, 28, 44, 21, 46, 33, 8, 40, 14, 32, 45, 31, 39, 47, 10, 27, 36, 24, 22, 9, 43, 7, 37, 23, 3, 2, 16, 26, 20 } } } } }, 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 { "33", "1 -0.57", "10 0.37", "11 0.27", "12 0.27", "13 0.72", "16 0.37", "17 0.11", "18 0.23", "19 -0.02", "2 -0.81", "20 0.16", "21 0.04", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 0.54", "3 -0.84", "4 0.33", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "52 0.37", "6 -0.62", "7 -0.57", "8 -0.8", "9 0.27" } }, { 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 1 acceptor", "1 2 cation", "1 8 donor", "3 4 7 21 cation", "4 3 5 6 13 cation", "5 4 7 17 18 21 rings", "6 19 22 23 24 25 26 rings", "6 5 6 13 17 18 20 rings" } } }, count { heavy-atom 27, 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 } } }