PC-Compounds ::= { { id { id cid 24792386 }, 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 }, element { s, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 20, 23, 16, 27, 28, 24, 11, 13, 29, 13, 20, 9, 12, 18, 24, 35, 20, 11, 12, 14, 15, 13, 16, 30, 17, 31, 17, 32, 19, 33, 34, 21, 22, 25, 36, 26, 37, 24, 38, 39, 27, 40, 27, 41, 42, 43, 44 }, order { single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 37279, 10, -4 }, { -54564, 10, -4 }, { -22884, 10, -4 }, { 43886, 10, -4 }, { -5011, 10, -4 }, { 15843, 10, -4 }, { -567, 10, -4 }, { 33818, 10, -4 }, { 12378, 10, -4 }, { -18835, 10, -4 }, { -18169, 10, -4 }, { -5643, 10, -4 }, { 2632, 10, -4 }, { -31318, 10, -4 }, { -2944, 10, -3 }, { -42657, 10, -4 }, { -41709, 10, -4 }, { 29075, 10, -4 }, { 15275, 10, -4 }, { 19865, 10, -4 }, { 4323, 10, -4 }, { 13402, 10, -4 }, { 44528, 10, -4 }, { 40865, 10, -4 }, { -8502, 10, -4 }, { 58, 10, -3 }, { -10371, 10, -4 }, { -24079, 10, -4 }, { -1561, 10, -4 }, { -32208, 10, -4 }, { -28721, 10, -4 }, { -50648, 10, -4 }, { 29296, 10, -4 }, { 36026, 10, -4 }, { 31571, 10, -4 }, { 5627, 10, -4 }, { 21807, 10, -4 }, { 55432, 10, -4 }, { 41288, 10, -4 }, { -16998, 10, -4 }, { -157, 10, -4 }, { -18854, 10, -4 }, { -20887, 10, -4 }, { -3471, 10, -3 } }, y { { -23817, 10, -4 }, { -7474, 10, -4 }, { 24344, 10, -4 }, { 6599, 10, -4 }, { -11246, 10, -4 }, { -17115, 10, -4 }, { -19092, 10, -4 }, { 7141, 10, -4 }, { -21461, 10, -4 }, { -12547, 10, -4 }, { -9794, 10, -4 }, { -15689, 10, -4 }, { -14814, 10, -4 }, { -11753, 10, -4 }, { -6278, 10, -4 }, { -8251, 10, -4 }, { -5561, 10, -4 }, { 20785, 10, -4 }, { 21719, 10, -4 }, { -20406, 10, -4 }, { 23986, 10, -4 }, { 20334, 10, -4 }, { -13191, 10, -4 }, { 1174, 10, -4 }, { 2487, 10, -3 }, { 21218, 10, -4 }, { 23487, 10, -4 }, { 2283, 10, -3 }, { -9848, 10, -4 }, { -13806, 10, -4 }, { -4168, 10, -4 }, { -2852, 10, -4 }, { 24679, 10, -4 }, { 26867, 10, -4 }, { 1732, 10, -4 }, { 25052, 10, -4 }, { 18687, 10, -4 }, { -14067, 10, -4 }, { -16436, 10, -4 }, { 26623, 10, -4 }, { 20062, 10, -4 }, { 30828, 10, -4 }, { 12875, 10, -4 }, { 2374, 10, -3 } }, z { { -8102, 10, -4 }, { -5713, 10, -4 }, { -10354, 10, -4 }, { -8823, 10, -4 }, { 1706, 10, -3 }, { 6251, 10, -4 }, { -16802, 10, -4 }, { 12119, 10, -4 }, { -17447, 10, -4 }, { -545, 10, -4 }, { 13164, 10, -4 }, { -471, 10, -3 }, { 6317, 10, -4 }, { -7029, 10, -4 }, { 20683, 10, -4 }, { 388, 10, -4 }, { 14027, 10, -4 }, { 11603, 10, -4 }, { 5767, 10, -4 }, { -618, 10, -3 }, { 14103, 10, -4 }, { -7987, 10, -4 }, { 4696, 10, -4 }, { 1794, 10, -4 }, { 8685, 10, -4 }, { -13404, 10, -4 }, { -5069, 10, -4 }, { -24492, 10, -4 }, { 26456, 10, -4 }, { -17657, 10, -4 }, { 313, 10, -2 }, { 19587, 10, -4 }, { 21841, 10, -4 }, { 5694, 10, -4 }, { 20416, 10, -4 }, { 24838, 10, -4 }, { -14655, 10, -4 }, { 4326, 10, -4 }, { 14627, 10, -4 }, { 15228, 10, -4 }, { -24162, 10, -4 }, { -29847, 10, -4 }, { -27763, 10, -4 }, { -2695, 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 "017A4D4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631414, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5097, 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 { "104564 63 18409170999893688928", "10708813 3 17843399832763360110", "1100329 8 17177695763239945107", "12422481 6 18266197070955027129", "12788726 201 18040434408363645792", "13140716 1 18124031497367766530", "13149001 5 17976529525536456885", "13402501 40 18335977597569967293", "14251757 17 18264474110105632853", "14840074 17 18046064032837097208", "17357779 13 18408322172484519057", "20905425 154 18336536127796247637", "21285901 2 18260822730821405477", "22121540 332 17249222298011486369", "22182313 1 18340195298625682912", "23184049 59 18269838777592562634", "23419403 2 18339357474585810637", "238 59 18056449825971909652", "3052486 1 17313377864755867861", "4112364 45 17417830434861286809", "469060 322 17461473271960022241", "508706 21 18040992896125316317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53616, 10, -2 }, { 779, 10, -2 }, { 357, 10, -2 }, { 187, 10, -2 }, { 31, 10, -2 }, { 163, 10, -2 }, { 22, 10, -2 }, { -3, 10, 0 }, { -41, 10, -2 }, { -92, 10, -2 }, { 81, 10, -2 }, { 94, 10, -2 }, { 4, 10, -1 }, { 157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1166885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2976, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 9, 82, 111, 132, 46, 5, 18, 13, 55, 19, 99, 88, 6, 142, 3, 67, 26, 47, 91, 34, 139, 169, 77, 4, 112, 79, 140, 50, 72, 23, 116, 168, 39, 160, 110, 161, 81, 98, 171, 71, 167, 51, 17, 154, 2, 21, 80, 36, 144, 149, 158, 29, 141, 48, 20, 106, 66, 134, 60, 117, 38, 145, 89, 137, 166, 53, 115, 92, 22, 97, 114, 157, 105, 84, 131, 108, 90, 73, 15, 57, 162, 44, 11, 118, 58, 147, 125, 59, 8, 78, 7, 129, 31, 164, 100, 45, 122, 10, 103, 121, 63, 49, 70, 28, 68, 27, 127, 126, 119, 24, 41, 69, 152, 150, 101, 43, 16, 75, 14, 135, 130, 128, 56, 146, 136, 62, 61, 30, 153, 124, 155, 96, 74, 107, 151, 54, 123, 52, 37, 76, 42, 102, 163, 12, 156, 113, 64, 87, 32, 170, 138, 104, 95, 109, 143, 120, 25, 35, 86, 133, 159, 148, 33, 85, 40, 65, 165, 94, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.33", "11 -0.15", "12 0.26", "13 0.11", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 0.44", "19 -0.14", "2 -0.19", "20 0.72", "21 -0.15", "22 -0.15", "23 0.29", "24 0.57", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "29 0.27", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "35 0.37", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.03", "6 -0.57", "7 -0.26", "8 -0.73", "9 -0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 8 donor", "3 6 9 20 cation", "5 5 10 11 12 13 rings", "6 10 11 14 15 16 17 rings", "6 19 21 22 25 26 27 rings", "6 6 7 9 12 13 20 rings" } } }, count { heavy-atom 28, 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 8 } } }