PC-Compounds ::= { { id { id cid 18710570 }, 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, 56, 57, 58 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 23, 24, 24, 24 }, aid2 { 6, 43, 22, 24, 22, 5, 6, 25, 26, 7, 27, 28, 8, 29, 9, 30, 31, 10, 32, 33, 34, 35, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 22, 44, 45, 18, 46, 20, 47, 18, 21, 48, 49, 50, 20, 23, 51, 52, 53, 23, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 8, below 29, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 10, rtop 36, rbottom 13, parity opposite, type planar }, planar { left 15, ltop 12, lbottom 46, right 18, rtop 50, rbottom 17, parity opposite, type planar }, planar { left 16, ltop 13, lbottom 47, right 20, rtop 53, rbottom 19, parity opposite, type planar }, planar { left 21, ltop 17, lbottom 54, right 23, rtop 55, rbottom 19, parity opposite, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -5294, 10, -3 }, { 20674, 10, -4 }, { 30073, 10, -4 }, { -36789, 10, -4 }, { -22799, 10, -4 }, { -40229, 10, -4 }, { -19893, 10, -4 }, { -40303, 10, -4 }, { -6159, 10, -4 }, { -32754, 10, -4 }, { 5062, 10, -3 }, { 41388, 10, -4 }, { -3339, 10, -3 }, { 4391, 10, -3 }, { 3782, 10, -3 }, { -20027, 10, -4 }, { 21975, 10, -4 }, { 25549, 10, -4 }, { -4686, 10, -4 }, { -18018, 10, -4 }, { 1478, 10, -3 }, { 31024, 10, -4 }, { 2482, 10, -4 }, { 7691, 10, -4 }, { -44322, 10, -4 }, { -37725, 10, -4 }, { -21884, 10, -4 }, { -15303, 10, -4 }, { -32955, 10, -4 }, { -20444, 10, -4 }, { -2749, 10, -3 }, { -47215, 10, -4 }, { -5392, 10, -4 }, { -4288, 10, -4 }, { 1711, 10, -4 }, { -25905, 10, -4 }, { 53525, 10, -4 }, { 59851, 10, -4 }, { 32397, 10, -4 }, { 4663, 10, -3 }, { -36128, 10, -4 }, { -41213, 10, -4 }, { -55231, 10, -4 }, { 50629, 10, -4 }, { 42096, 10, -4 }, { 46297, 10, -4 }, { -11688, 10, -4 }, { 30996, 10, -4 }, { 15786, 10, -4 }, { 17068, 10, -4 }, { 1431, 10, -4 }, { -6225, 10, -4 }, { -26323, 10, -4 }, { 20306, 10, -4 }, { -2951, 10, -4 }, { 5302, 10, -4 }, { 7209, 10, -4 }, { 398, 10, -4 } }, y { { -23221, 10, -4 }, { -3799, 10, -4 }, { -239, 10, -2 }, { -21991, 10, -4 }, { -1784, 10, -3 }, { -17574, 10, -4 }, { -22958, 10, -4 }, { -2592, 10, -4 }, { -18565, 10, -4 }, { 4527, 10, -4 }, { -12787, 10, -4 }, { -13766, 10, -4 }, { 195, 10, -2 }, { -5825, 10, -4 }, { -116, 10, -4 }, { 25529, 10, -4 }, { 18686, 10, -4 }, { 504, 10, -3 }, { 40101, 10, -4 }, { 34048, 10, -4 }, { 26739, 10, -4 }, { -12491, 10, -4 }, { 32052, 10, -4 }, { -8796, 10, -4 }, { -1806, 10, -3 }, { -32917, 10, -4 }, { -6916, 10, -4 }, { -21786, 10, -4 }, { -22033, 10, -4 }, { -33905, 10, -4 }, { -1921, 10, -3 }, { 2739, 10, -4 }, { -7647, 10, -4 }, { -22339, 10, -4 }, { -22401, 10, -4 }, { -661, 10, -4 }, { -22945, 10, -4 }, { -7463, 10, -4 }, { -19578, 10, -4 }, { -19174, 10, -4 }, { 22265, 10, -4 }, { 2355, 10, -3 }, { -20347, 10, -4 }, { -5914, 10, -4 }, { 4754, 10, -4 }, { 6174, 10, -4 }, { 229, 10, -2 }, { 24138, 10, -4 }, { 1755, 10, -3 }, { -1314, 10, -4 }, { 40974, 10, -4 }, { 50301, 10, -4 }, { 3669, 10, -3 }, { 28414, 10, -4 }, { 30558, 10, -4 }, { -17552, 10, -4 }, { -11246, 10, -4 }, { -948, 10, -4 } }, z { { 8114, 10, -4 }, { 17572, 10, -4 }, { 23863, 10, -4 }, { -9407, 10, -4 }, { -14039, 10, -4 }, { 4891, 10, -4 }, { -28152, 10, -4 }, { 6403, 10, -4 }, { -32963, 10, -4 }, { 1492, 10, -3 }, { 3419, 10, -4 }, { -8769, 10, -4 }, { 15852, 10, -4 }, { 15265, 10, -4 }, { -13904, 10, -4 }, { 12649, 10, -4 }, { -20754, 10, -4 }, { -15621, 10, -4 }, { -766, 10, -4 }, { 248, 10, -3 }, { -10319, 10, -4 }, { 19556, 10, -4 }, { -11222, 10, -4 }, { 20932, 10, -4 }, { -16371, 10, -4 }, { -10013, 10, -4 }, { -13931, 10, -4 }, { -7074, 10, -4 }, { 11784, 10, -4 }, { -28329, 10, -4 }, { -35111, 10, -4 }, { -101, 10, -4 }, { -33217, 10, -4 }, { -43065, 10, -4 }, { -2639, 10, -3 }, { 21581, 10, -4 }, { 6373, 10, -4 }, { 823, 10, -4 }, { -6438, 10, -4 }, { -16738, 10, -4 }, { 26101, 10, -4 }, { 9319, 10, -4 }, { 17119, 10, -4 }, { 23929, 10, -4 }, { 13031, 10, -4 }, { -16592, 10, -4 }, { 19119, 10, -4 }, { -23769, 10, -4 }, { -29731, 10, -4 }, { -13081, 10, -4 }, { 8298, 10, -4 }, { -447, 10, -3 }, { -4024, 10, -4 }, { -108, 10, -3 }, { -20546, 10, -4 }, { 14819, 10, -4 }, { 31583, 10, -4 }, { 1879, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "011D802A00000001" }, { 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 { 116852, 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 { 25372, 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 { "11427363 43 16376585114315403907", "11595378 159 18341605993202938714", "12717326 25 16762493802079047770", "13615921 28 18187091693034214203", "14251757 17 14923933518909654402", "15403338 16 18188215402877280247", "19026451 147 18189616210122614787", "19734167 9 17702396043424444060", "208703 8 18336838557850116063", "3459 110 15410601606116799165", "35225 105 17625783164122491388", "6422251 121 17256820417006058947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4763, 10, -1 }, { 988, 10, -2 }, { 465, 10, -2 }, { 309, 10, -2 }, { 147, 10, -2 }, { 413, 10, -2 }, { -76, 10, -2 }, { -698, 10, -2 }, { 383, 10, -2 }, { -359, 10, -2 }, { -16, 10, -1 }, { 125, 10, -2 }, { -185, 10, -2 }, { -308, 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 { 898218, 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 { 2937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 101, 38, 41, 31, 29, 91, 6, 27, 60, 57, 70, 75, 35, 99, 52, 80, 104, 78, 2, 95, 23, 19, 13, 54, 14, 5, 81, 85, 98, 109, 47, 17, 67, 8, 9, 107, 21, 114, 93, 28, 61, 48, 103, 49, 63, 88, 77, 94, 20, 87, 11, 92, 110, 90, 68, 36, 74, 73, 25, 97, 46, 44, 83, 56, 115, 112, 16, 59, 66, 30, 58, 108, 45, 86, 84, 100, 71, 37, 51, 33, 62, 111, 113, 40, 4, 32, 24, 53, 39, 55, 7, 69, 64, 42, 26, 15, 43, 102, 72, 10, 82, 3, 79, 18, 96, 34, 106, 50, 65, 22, 105, 76, 12 } } } } }, 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 { "28", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.43", "20 -0.29", "21 -0.29", "22 0.66", "23 -0.29", "24 0.28", "3 -0.57", "32 0.15", "36 0.15", "43 0.4", "46 0.15", "47 0.15", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.42", "8 -0.29" } }, { 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 { 15, 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 { "5", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 9 hydrophobe", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }