PC-Compounds ::= { { id { id cid 24866842 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 12, 18, 7, 19, 13, 20, 9, 30, 6, 8, 11, 7, 21, 10, 9, 22, 10, 23, 18, 24, 14, 15, 16, 17, 16, 25, 17, 26, 27, 28, 29, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 24, right 18, rtop 29, rbottom 1, 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 }, conformers { { x { { -11929, 10, -4 }, { 38391, 10, -4 }, { -59884, 10, -4 }, { 58265, 10, -4 }, { 24415, 10, -4 }, { 25399, 10, -4 }, { 37428, 10, -4 }, { 35458, 10, -4 }, { 47487, 10, -4 }, { 48472, 10, -4 }, { 11873, 10, -4 }, { -23839, 10, -4 }, { -48067, 10, -4 }, { -30262, 10, -4 }, { -29532, 10, -4 }, { -42375, 10, -4 }, { -41648, 10, -4 }, { -469, 10, -4 }, { 26717, 10, -4 }, { -65899, 10, -4 }, { 1668, 10, -3 }, { 34733, 10, -4 }, { 57847, 10, -4 }, { 12715, 10, -4 }, { -25879, 10, -4 }, { -2459, 10, -3 }, { -46821, 10, -4 }, { -46034, 10, -4 }, { -2249, 10, -4 }, { 55813, 10, -4 }, { 29273, 10, -4 }, { 23801, 10, -4 }, { 18502, 10, -4 }, { -75204, 10, -4 }, { -68621, 10, -4 }, { -59603, 10, -4 } }, y { { -15355, 10, -4 }, { 2634, 10, -3 }, { 9941, 10, -4 }, { -16431, 10, -4 }, { -7329, 10, -4 }, { 6585, 10, -4 }, { 12764, 10, -4 }, { -15063, 10, -4 }, { -8886, 10, -4 }, { 5028, 10, -4 }, { -13771, 10, -4 }, { -909, 10, -3 }, { 3692, 10, -4 }, { -11082, 10, -4 }, { -708, 10, -4 }, { -4692, 10, -4 }, { 5684, 10, -4 }, { -8736, 10, -4 }, { 33637, 10, -4 }, { 7471, 10, -4 }, { 12282, 10, -4 }, { -25919, 10, -4 }, { 9843, 10, -4 }, { -23655, 10, -4 }, { -17608, 10, -4 }, { 884, 10, -4 }, { -6681, 10, -4 }, { 12203, 10, -4 }, { 886, 10, -4 }, { -25832, 10, -4 }, { 44274, 10, -4 }, { 31535, 10, -4 }, { 32019, 10, -4 }, { 13231, 10, -4 }, { -3073, 10, -4 }, { 11077, 10, -4 } }, z { { 7471, 10, -4 }, { -763, 10, -4 }, { -2962, 10, -4 }, { -8118, 10, -4 }, { 2366, 10, -4 }, { 2513, 10, -4 }, { -909, 10, -4 }, { -1206, 10, -4 }, { -463, 10, -3 }, { -4483, 10, -4 }, { 5935, 10, -4 }, { 4888, 10, -4 }, { -385, 10, -4 }, { -7334, 10, -4 }, { 14475, 10, -4 }, { -997, 10, -3 }, { 11838, 10, -4 }, { 395, 10, -3 }, { 2987, 10, -4 }, { -15661, 10, -4 }, { 553, 10, -3 }, { -1351, 10, -4 }, { -7151, 10, -4 }, { 10406, 10, -4 }, { -14837, 10, -4 }, { 24021, 10, -4 }, { -19661, 10, -4 }, { 19343, 10, -4 }, { -682, 10, -4 }, { -7679, 10, -4 }, { 2504, 10, -4 }, { 13334, 10, -4 }, { -4075, 10, -4 }, { -16006, 10, -4 }, { -16842, 10, -4 }, { -23866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017B701A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 775417, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10014705 185 18261110803184478099", "10763959 59 18259987050160072429", "11089746 13 18334853905086430115", "11595378 159 14056987313348711431", "12403259 415 18040724700717921643", "12616971 3 17917445227928788355", "13402501 40 18113613469785992869", "1420 369 10303818695951843465", "14252887 29 10519993660167736226", "14528608 73 18409724080354953927", "14848178 96 18337391672571165760", "14863182 85 10087640421107755440", "15003188 100 18334852857515278301", "15183329 4 18201160962208502670", "17844677 252 18340216275035278371", "17959699 21 18410571795140376921", "18186145 218 18040999578814854114", "18335252 114 18338790114238864909", "193927 3 12895074063275410483", "19489759 90 16128374840091485299", "20554085 129 16009015187028675697", "20612939 158 18412548721320849896", "20645477 56 17821728321652988963", "21033648 29 17603585261302954753", "212916 134 16153421749584883137", "21315763 76 18413105078235994464", "21478907 32 18050293557969466282", "21503847 285 18408042922722984472", "21860390 5 18270691969020886348", "221357 26 18409728418076815684", "22224240 67 8646474195232508190", "22289505 5 18409451388781542460", "23402655 69 18341898532474047286", "23559900 14 18272366494795816338", "2838139 119 18337387142003037269", "29717793 49 17632581526422095878", "3004659 81 17988639670942574762", "4340502 62 7997680983800269902", "44317340 157 18201155572261591689", "465052 167 12247682630933095358", "474 4 18410856585478379867", "54076057 255 16153723020007871862", "5758199 1 10881697818925543950", "633830 44 18262230122837686050", "9971528 1 18272933813347928594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38811, 10, -2 }, { 1547, 10, -2 }, { 232, 10, -2 }, { 112, 10, -2 }, { 984, 10, -2 }, { 206, 10, -2 }, { 0, 10, 0 }, { 286, 10, -2 }, { 551, 10, -2 }, { -353, 10, -2 }, { -7, 10, -2 }, { 152, 10, -2 }, { -3, 10, -2 }, { 62, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 824269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2166, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 27, 26, 18, 11, 4, 25, 8, 15, 16, 9, 24, 17, 3, 7, 22, 6, 5, 23, 2, 13, 10, 14, 19, 12, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.16", "10 -0.15", "11 -0.18", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.07", "19 0.28", "2 -0.36", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.45", "4 -0.53", "5 0.03", "6 -0.15", "7 0.08", "8 -0.15", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 12 13 14 15 16 17 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }