PC-Compounds ::= { { id { id cid 69325064 }, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 12, 9, 10, 13, 5, 19, 26, 13, 25, 14, 20, 22, 43, 16, 22, 22, 24, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 16, 17, 18, 36, 19, 21, 37, 38, 20, 23, 24, 39, 40, 27, 41, 42, 25, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -51103, 10, -4 }, { -34324, 10, -4 }, { 43361, 10, -4 }, { -30233, 10, -4 }, { 35934, 10, -4 }, { 13613, 10, -4 }, { 17246, 10, -4 }, { 33317, 10, -4 }, { -3989, 10, -3 }, { -41799, 10, -4 }, { -42742, 10, -4 }, { -44539, 10, -4 }, { -27126, 10, -4 }, { 25198, 10, -4 }, { -17155, 10, -4 }, { 25763, 10, -4 }, { 14549, 10, -4 }, { -9908, 10, -4 }, { 37761, 10, -4 }, { 93, 10, -3 }, { 2176, 10, -4 }, { 21806, 10, -4 }, { -12812, 10, -4 }, { 41606, 10, -4 }, { -22976, 10, -4 }, { 55989, 10, -4 }, { 5361, 10, -4 }, { -49182, 10, -4 }, { -32912, 10, -4 }, { -36453, 10, -4 }, { -51295, 10, -4 }, { -3346, 10, -3 }, { -47951, 10, -4 }, { -51094, 10, -4 }, { -35269, 10, -4 }, { -14846, 10, -4 }, { 11403, 10, -4 }, { 18323, 10, -4 }, { 1681, 10, -4 }, { -1657, 10, -4 }, { -2174, 10, -4 }, { -5442, 10, -4 }, { 16716, 10, -4 }, { -7409, 10, -4 }, { 50798, 10, -4 }, { -2564, 10, -3 }, { 54132, 10, -4 }, { 60203, 10, -4 }, { 62873, 10, -4 }, { -3865, 10, -4 }, { 11989, 10, -4 }, { 10087, 10, -4 } }, y { { -24339, 10, -4 }, { -2063, 10, -4 }, { -133, 10, -2 }, { 17789, 10, -4 }, { -23453, 10, -4 }, { 29366, 10, -4 }, { 6508, 10, -4 }, { 21994, 10, -4 }, { -904, 10, -3 }, { -3844, 10, -4 }, { -23583, 10, -4 }, { -18663, 10, -4 }, { 98, 10, -2 }, { -1733, 10, -3 }, { 12598, 10, -4 }, { -3369, 10, -4 }, { -25309, 10, -4 }, { 24353, 10, -4 }, { -1004, 10, -4 }, { 27862, 10, -4 }, { -27021, 10, -4 }, { 18733, 10, -4 }, { 32831, 10, -4 }, { 11886, 10, -4 }, { 29127, 10, -4 }, { -16181, 10, -4 }, { -34347, 10, -4 }, { -4057, 10, -4 }, { -8751, 10, -4 }, { 118, 10, -4 }, { 1588, 10, -4 }, { -29127, 10, -4 }, { -28515, 10, -4 }, { -1995, 10, -3 }, { -24178, 10, -4 }, { 5807, 10, -4 }, { -20447, 10, -4 }, { -35211, 10, -4 }, { 20661, 10, -4 }, { 37423, 10, -4 }, { -17239, 10, -4 }, { -32654, 10, -4 }, { 38652, 10, -4 }, { 42106, 10, -4 }, { 14446, 10, -4 }, { 35397, 10, -4 }, { -17591, 10, -4 }, { -25276, 10, -4 }, { -7857, 10, -4 }, { -36201, 10, -4 }, { -28501, 10, -4 }, { -44016, 10, -4 } }, z { { -2311, 10, -4 }, { 1175, 10, -4 }, { 4402, 10, -4 }, { 13392, 10, -4 }, { -41, 10, -3 }, { -7454, 10, -4 }, { -7573, 10, -4 }, { 2254, 10, -4 }, { 12818, 10, -4 }, { -11349, 10, -4 }, { 9231, 10, -4 }, { -13645, 10, -4 }, { 2938, 10, -4 }, { -5509, 10, -4 }, { -6268, 10, -4 }, { -3971, 10, -4 }, { -11819, 10, -4 }, { -4641, 10, -4 }, { 2547, 10, -4 }, { -14259, 10, -4 }, { -2771, 10, -4 }, { -4089, 10, -4 }, { 5991, 10, -4 }, { 5716, 10, -4 }, { 14649, 10, -4 }, { 10792, 10, -4 }, { 10165, 10, -4 }, { 1584, 10, -3 }, { 21268, 10, -4 }, { -20047, 10, -4 }, { -10514, 10, -4 }, { 7375, 10, -4 }, { 17498, 10, -4 }, { -22317, 10, -4 }, { -15634, 10, -4 }, { -14419, 10, -4 }, { -21138, 10, -4 }, { -14675, 10, -4 }, { -22503, 10, -4 }, { -18984, 10, -4 }, { -399, 10, -4 }, { -8289, 10, -4 }, { -484, 10, -3 }, { 7553, 10, -4 }, { 10794, 10, -4 }, { 23094, 10, -4 }, { 21466, 10, -4 }, { 6427, 10, -4 }, { 9158, 10, -4 }, { 15764, 10, -4 }, { 16615, 10, -4 }, { 8163, 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 "0421D10800000001" }, { 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 { 719467, 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 { 55934, 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 { "11552529 35 18129379306596908664", "12166972 35 17676769859302760303", "12553582 1 18191324696615618757", "12596599 1 17987252031306710785", "12633257 1 18122348982273086120", "12838863 1 18265595749220912042", "13122387 1 16895962336967203879", "13140716 1 18339081476130434008", "13544653 18 18411419561608007437", "14117953 113 18339640023810605215", "14178342 30 18268997479446562440", "14790565 3 17396704663079583548", "15475509 84 16963510310155769050", "19026451 147 18198613514342911607", "19141452 34 18194125122841385881", "19611394 137 17118032925956788686", "20028762 73 18272079513756091030", "20764821 26 18189078480222508323", "20775530 9 18408890628670520545", "21673915 165 18413387627049194916", "22113638 7 18052536865825153479", "22907989 373 11603113850460090081", "25265897 201 17412492159594683047", "3680242 22 18265063586209837763", "392239 28 18411140242457031235", "463206 1 18125720330164504471", "57527585 103 17605586317143090731", "6287921 2 18201173060835892071" } }, { 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 }, { 1032, 10, -2 }, { 476, 10, -2 }, { 131, 10, -2 }, { 35, 10, -2 }, { 49, 10, -2 }, { 4, 10, -2 }, { -639, 10, -2 }, { 192, 10, -2 }, { -93, 10, -2 }, { 26, 10, -2 }, { -81, 10, -2 }, { 5, 10, -2 }, { -93, 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 { 11045, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2825, 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, 62, 79, 14, 61, 98, 43, 63, 93, 115, 95, 82, 44, 76, 48, 4, 68, 118, 80, 38, 75, 27, 18, 110, 12, 60, 88, 46, 116, 29, 28, 5, 73, 55, 58, 31, 89, 85, 24, 36, 117, 57, 86, 102, 23, 13, 39, 22, 105, 25, 41, 112, 37, 35, 33, 19, 53, 10, 106, 90, 70, 97, 74, 30, 16, 9, 42, 71, 84, 6, 92, 72, 66, 3, 69, 108, 20, 113, 2, 51, 52, 103, 64, 104, 83, 11, 67, 47, 17, 109, 78, 49, 34, 87, 59, 107, 100, 54, 50, 111, 96, 40, 56, 81, 101, 99, 21, 114, 26, 7, 32, 91, 45, 94, 65, 77, 15, 8 } } } } }, 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 { "30", "1 -0.56", "10 0.37", "11 0.28", "12 0.28", "13 0.41", "14 0.11", "15 -0.15", "16 0.26", "17 0.18", "18 -0.14", "19 -0.15", "2 -0.84", "20 0.51", "22 0.72", "23 -0.15", "24 0.16", "25 0.16", "26 0.26", "3 0.31", "36 0.15", "4 -0.62", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "5 -0.71", "6 -0.87", "7 -0.57", "8 -0.62", "9 0.37" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 27 hydrophobe", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "3 2 4 13 cation", "4 6 7 8 22 cation", "5 3 5 14 16 19 rings", "6 1 2 9 10 11 12 rings", "6 4 13 15 18 23 25 rings", "6 7 8 16 19 22 24 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 3 } } }