PC-Compounds ::= { { id { id cid 54687819 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 5, 6, 26, 19, 47, 15, 22, 9, 11, 13, 15, 22, 25, 46, 52, 53, 11, 12, 31, 32, 33, 34, 16, 17, 35, 14, 20, 19, 21, 18, 36, 37, 38, 39, 40, 41, 19, 22, 23, 42, 24, 43, 24, 44, 45, 26, 27, 28, 29, 48, 30, 49, 30, 50, 51 }, order { single, double, single, single, single, double, 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, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 5, top 6, bottom 26, below -1, parity any, type tetrahedral } }, 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 }, conformers { { x { { -36214, 10, -4 }, { -6851, 10, -4 }, { 1242, 10, -3 }, { -12547, 10, -4 }, { -3525, 10, -3 }, { -47835, 10, -4 }, { 26314, 10, -4 }, { -20329, 10, -4 }, { -26392, 10, -4 }, { 42317, 10, -4 }, { 38103, 10, -4 }, { 54881, 10, -4 }, { 27778, 10, -4 }, { 16509, 10, -4 }, { 14007, 10, -4 }, { 52466, 10, -4 }, { 58906, 10, -4 }, { 2081, 10, -4 }, { 3389, 10, -4 }, { 40246, 10, -4 }, { 17983, 10, -4 }, { -11075, 10, -4 }, { 41531, 10, -4 }, { 30398, 10, -4 }, { -33858, 10, -4 }, { -42173, 10, -4 }, { -38823, 10, -4 }, { -55455, 10, -4 }, { -52105, 10, -4 }, { -60421, 10, -4 }, { 33924, 10, -4 }, { 44007, 10, -4 }, { 46265, 10, -4 }, { 35784, 10, -4 }, { 63233, 10, -4 }, { 60913, 10, -4 }, { 51485, 10, -4 }, { 43439, 10, -4 }, { 68007, 10, -4 }, { 60872, 10, -4 }, { 50983, 10, -4 }, { 49375, 10, -4 }, { 9561, 10, -4 }, { 5124, 10, -3 }, { 31337, 10, -4 }, { -17136, 10, -4 }, { -388, 10, -3 }, { -33113, 10, -4 }, { -62211, 10, -4 }, { -55987, 10, -4 }, { -70761, 10, -4 }, { -19823, 10, -4 }, { -32499, 10, -4 } }, y { { -675, 10, -3 }, { -21294, 10, -4 }, { 22288, 10, -4 }, { 14468, 10, -4 }, { -1953, 10, -3 }, { -8972, 10, -4 }, { 4001, 10, -4 }, { 4036, 10, -4 }, { -2961, 10, -3 }, { 1336, 10, -3 }, { 12436, 10, -4 }, { 21893, 10, -4 }, { -10192, 10, -4 }, { -18353, 10, -4 }, { 10078, 10, -4 }, { 36251, 10, -4 }, { 21948, 10, -4 }, { 1173, 10, -4 }, { -12206, 10, -4 }, { -16214, 10, -4 }, { -32341, 10, -4 }, { 7377, 10, -4 }, { -30087, 10, -4 }, { -38156, 10, -4 }, { 8155, 10, -4 }, { 4038, 10, -4 }, { 16517, 10, -4 }, { 8282, 10, -4 }, { 20761, 10, -4 }, { 16644, 10, -4 }, { 17512, 10, -4 }, { 3434, 10, -4 }, { 8841, 10, -4 }, { 22458, 10, -4 }, { 17702, 10, -4 }, { 42678, 10, -4 }, { 36802, 10, -4 }, { 40504, 10, -4 }, { 27837, 10, -4 }, { 11759, 10, -4 }, { 26202, 10, -4 }, { -10491, 10, -4 }, { -39109, 10, -4 }, { -34554, 10, -4 }, { -4896, 10, -3 }, { -1985, 10, -4 }, { -28133, 10, -4 }, { 20178, 10, -4 }, { 5272, 10, -4 }, { 27273, 10, -4 }, { 1995, 10, -3 }, { -30758, 10, -4 }, { -37764, 10, -4 } }, z { { -21001, 10, -4 }, { 11528, 10, -4 }, { 9236, 10, -4 }, { 22908, 10, -4 }, { -11244, 10, -4 }, { -30255, 10, -4 }, { 6044, 10, -4 }, { 3282, 10, -4 }, { -1676, 10, -3 }, { -10509, 10, -4 }, { 4137, 10, -4 }, { -13154, 10, -4 }, { 5293, 10, -4 }, { 7141, 10, -4 }, { 8538, 10, -4 }, { -8413, 10, -4 }, { -27908, 10, -4 }, { 10456, 10, -4 }, { 9818, 10, -4 }, { 2749, 10, -4 }, { 6402, 10, -4 }, { 13025, 10, -4 }, { 2048, 10, -4 }, { 3876, 10, -4 }, { 2542, 10, -4 }, { -7872, 10, -4 }, { 12541, 10, -4 }, { -8288, 10, -4 }, { 12126, 10, -4 }, { 1713, 10, -4 }, { -16265, 10, -4 }, { -14803, 10, -4 }, { 10513, 10, -4 }, { 7875, 10, -4 }, { -7404, 10, -4 }, { -11132, 10, -4 }, { 2469, 10, -4 }, { -1293, 10, -3 }, { -29462, 10, -4 }, { -31405, 10, -4 }, { -34161, 10, -4 }, { 147, 10, -3 }, { 7578, 10, -4 }, { 12, 10, -3 }, { 3313, 10, -4 }, { -4257, 10, -4 }, { 17762, 10, -4 }, { 20943, 10, -4 }, { -16242, 10, -4 }, { 19906, 10, -4 }, { 1394, 10, -4 }, { -9055, 10, -4 }, { -16614, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342784B00000001" }, { 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 { 904651, 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 { 40621, 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 { "10369192 42 17678198163371874004", "105312 117 17896892139070860188", "11049842 53 16410440099516036233", "11578080 2 17749689453398139082", "11796584 16 16845564323032170005", "12236239 1 17916016863777332545", "12788726 201 17561089047101411729", "13257819 101 16950563333004803700", "13540713 4 17824009838303230538", "13690498 29 17701257168980407823", "13726171 33 17702960243434739009", "15163728 17 17968386761759749406", "15250474 111 18130770257995059615", "15537594 2 18131069351095890563", "20554085 129 18272925069042947664", "20612939 158 18336549304850935609", "21033648 144 17677327358942643956", "21033648 29 16009028359059993109", "21781055 127 16414369853786305945", "22393880 68 17988641955891446056", "23522609 53 17986976089008410601", "23559900 14 18336268947183089098", "23569914 2 16808098455974566429", "24771293 8 18341317909342191754", "25147074 1 17985560956907089704", "2838139 119 17386277813871834396", "3004659 81 18129373804770195675", "338550 245 17772184211498757327", "44880168 125 15697435676043071159", "46194498 28 18041841697009658668", "463206 1 18342450413742989091", "6034566 193 17823995630319007612", "633830 44 18041277656424668713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57695, 10, -2 }, { 1416, 10, -2 }, { 419, 10, -2 }, { 21, 10, -1 }, { 487, 10, -2 }, { 194, 10, -2 }, { -143, 10, -2 }, { -996, 10, -2 }, { -701, 10, -2 }, { -675, 10, -2 }, { -56, 10, -2 }, { 141, 10, -2 }, { -45, 10, -2 }, { -447, 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 { 1218585, 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 { 3249, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 13, 45, 70, 37, 67, 62, 51, 4, 30, 57, 43, 18, 42, 55, 59, 14, 11, 36, 3, 40, 68, 60, 15, 54, 31, 10, 53, 52, 41, 38, 61, 16, 58, 33, 50, 56, 23, 25, 47, 9, 35, 28, 24, 26, 20, 5, 69, 66, 12, 29, 32, 64, 22, 34, 6, 21, 8, 63, 27, 49, 71, 17, 44, 39, 19, 2, 48, 46, 7 } } } } }, 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 { "38", "1 0.49", "11 0.3", "13 0.12", "14 0.03", "15 0.62", "18 0.03", "19 0.05", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.62", "23 -0.15", "24 -0.15", "25 0.12", "26 0.06", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.45", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.36", "53 0.36", "6 -0.5", "7 -0.48", "8 -0.55", "9 -0.82" } }, { 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "3 12 16 17 hydrophobe", "6 13 14 20 21 23 24 rings", "6 25 26 27 28 29 30 rings", "6 7 13 14 15 18 19 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }