PC-Compounds ::= { { id { id cid 53303471 }, 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, 59, 60 }, element { o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 22, 25, 23, 26, 24, 27, 6, 7, 12, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 16, 46, 17, 47, 19, 48, 19, 20, 21, 49, 23, 50, 22, 51, 24, 24, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 46, right 16, rtop 47, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 48, right 19, rtop 49, rbottom 18, 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, 59, 60 }, conformers { { x { { -36573, 10, -4 }, { 45201, 10, -4 }, { 60958, 10, -4 }, { 66221, 10, -4 }, { -46008, 10, -4 }, { -59625, 10, -4 }, { -44777, 10, -4 }, { -64255, 10, -4 }, { -45356, 10, -4 }, { -78454, 10, -4 }, { -43796, 10, -4 }, { -35319, 10, -4 }, { -82571, 10, -4 }, { -43808, 10, -4 }, { -21742, 10, -4 }, { -11079, 10, -4 }, { 2404, 10, -4 }, { 27003, 10, -4 }, { 13091, 10, -4 }, { 37563, 10, -4 }, { 29615, 10, -4 }, { 42787, 10, -4 }, { 50735, 10, -4 }, { 53347, 10, -4 }, { 46292, 10, -4 }, { 65767, 10, -4 }, { 72377, 10, -4 }, { -60054, 10, -4 }, { -66368, 10, -4 }, { -35433, 10, -4 }, { -52826, 10, -4 }, { -63788, 10, -4 }, { -5732, 10, -3 }, { -54902, 10, -4 }, { -3755, 10, -3 }, { -79053, 10, -4 }, { -85509, 10, -4 }, { -34407, 10, -4 }, { -51953, 10, -4 }, { -75887, 10, -4 }, { -92747, 10, -4 }, { -82345, 10, -4 }, { -5318, 10, -3 }, { -42705, 10, -4 }, { -35535, 10, -4 }, { -20605, 10, -4 }, { -12303, 10, -4 }, { 341, 10, -3 }, { 11754, 10, -4 }, { 35639, 10, -4 }, { 2167, 10, -3 }, { 54565, 10, -4 }, { 36929, 10, -4 }, { 48299, 10, -4 }, { 57828, 10, -4 }, { 69592, 10, -4 }, { 7394, 10, -3 }, { 66933, 10, -4 }, { 72837, 10, -4 }, { 82576, 10, -4 } }, y { { 18882, 10, -4 }, { -22373, 10, -4 }, { 21025, 10, -4 }, { -5086, 10, -4 }, { 287, 10, -4 }, { 5175, 10, -4 }, { -1274, 10, -3 }, { 13781, 10, -4 }, { -24294, 10, -4 }, { 19161, 10, -4 }, { -3794, 10, -3 }, { 7913, 10, -4 }, { 28184, 10, -4 }, { -49215, 10, -4 }, { 1917, 10, -4 }, { 9897, 10, -4 }, { 4779, 10, -4 }, { 808, 10, -3 }, { 12755, 10, -4 }, { 16815, 10, -4 }, { -5077, 10, -4 }, { -9498, 10, -4 }, { 12394, 10, -4 }, { -763, 10, -4 }, { -32051, 10, -4 }, { 21571, 10, -4 }, { -3578, 10, -4 }, { 11129, 10, -4 }, { -3344, 10, -4 }, { -13131, 10, -4 }, { -13709, 10, -4 }, { 7949, 10, -4 }, { 22187, 10, -4 }, { -2402, 10, -3 }, { -23086, 10, -4 }, { 24817, 10, -4 }, { 1081, 10, -3 }, { -38232, 10, -4 }, { -39495, 10, -4 }, { 36816, 10, -4 }, { 31903, 10, -4 }, { 22754, 10, -4 }, { -49376, 10, -4 }, { -58874, 10, -4 }, { -48109, 10, -4 }, { -8847, 10, -4 }, { 20694, 10, -4 }, { -602, 10, -3 }, { 23553, 10, -4 }, { 27096, 10, -4 }, { -12115, 10, -4 }, { -29562, 10, -4 }, { -32686, 10, -4 }, { -41784, 10, -4 }, { 24848, 10, -4 }, { 11804, 10, -4 }, { 28823, 10, -4 }, { -9271, 10, -4 }, { 6984, 10, -4 }, { -7469, 10, -4 } }, z { { 12427, 10, -4 }, { -9049, 10, -4 }, { 3674, 10, -4 }, { -3924, 10, -4 }, { 2172, 10, -4 }, { 391, 10, -3 }, { -4343, 10, -4 }, { -7799, 10, -4 }, { 5596, 10, -4 }, { -5886, 10, -4 }, { -1154, 10, -4 }, { 6959, 10, -4 }, { -17415, 10, -4 }, { 905, 10, -3 }, { 5423, 10, -4 }, { 3881, 10, -4 }, { 258, 10, -3 }, { -254, 10, -4 }, { 1037, 10, -4 }, { 2341, 10, -4 }, { -4079, 10, -4 }, { -5311, 10, -4 }, { 1111, 10, -4 }, { -2716, 10, -4 }, { 1373, 10, -4 }, { 17092, 10, -4 }, { -16696, 10, -4 }, { 1311, 10, -3 }, { 5363, 10, -4 }, { -10036, 10, -4 }, { -11731, 10, -4 }, { -17079, 10, -4 }, { -9094, 10, -4 }, { 10997, 10, -4 }, { 132, 10, -2 }, { 3485, 10, -4 }, { -5105, 10, -4 }, { -6804, 10, -4 }, { -8307, 10, -4 }, { -18225, 10, -4 }, { -15867, 10, -4 }, { -26917, 10, -4 }, { 14704, 10, -4 }, { 4023, 10, -4 }, { 16133, 10, -4 }, { 5811, 10, -4 }, { 3538, 10, -4 }, { 3136, 10, -4 }, { 789, 10, -4 }, { 5333, 10, -4 }, { -6396, 10, -4 }, { 8095, 10, -4 }, { 7008, 10, -4 }, { -3187, 10, -4 }, { 23878, 10, -4 }, { 20218, 10, -4 }, { 17508, 10, -4 }, { -24296, 10, -4 }, { -19531, 10, -4 }, { -1606, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D58AF00000001" }, { 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 { 834902, 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 { 35531, 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 { "10391435 84 18342735247579096216", "10835480 77 18343298188816475969", "11315181 36 17489588987548596961", "11796584 16 18410011043930727339", "12107183 9 17623866625567270488", "14461889 52 18200307853334338698", "15183329 4 18341051822315410817", "15361156 5 17895770580801031964", "15419008 91 18340190981788899049", "19958102 18 18337672984866380141", "21315759 40 14117518727077286700", "21315764 119 18335702720027013605", "23559900 14 18272645801167788929", "249057 3 18407479960333502469", "4073 2 18410578426284954538", "4403749 210 18128245877649000894", "4874694 18 18341884199561356746", "5104073 3 18130795546640783330", "6009941 240 18411417328119174239", "6431902 208 18269274749766750679", "6698420 124 18342465790791350577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52719, 10, -2 }, { 2493, 10, -2 }, { 427, 10, -2 }, { 117, 10, -2 }, { 7, 10, 0 }, { 636, 10, -2 }, { -11, 10, -2 }, { -931, 10, -2 }, { -621, 10, -2 }, { 697, 10, -2 }, { 54, 10, -2 }, { -28, 10, -2 }, { -44, 10, -2 }, { 415, 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 { 1048994, 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 { 3142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 15, 40, 31, 25, 5, 48, 3, 22, 27, 2, 46, 32, 45, 39, 37, 47, 8, 41, 14, 33, 36, 9, 38, 18, 28, 16, 6, 29, 51, 12, 53, 24, 21, 30, 17, 35, 34, 42, 20, 44, 19, 26, 23, 50, 11, 13, 10, 52, 43, 49, 4 } } } } }, 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 { "27", "1 -0.57", "12 0.62", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.03", "19 -0.18", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "3 -0.36", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "6 0.3", "7 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 { 13, 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 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 18 20 21 22 23 24 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }