PC-Compound ::= { id { id cid 3047717 }, 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 }, element { o, o, n, 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, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 11, 19, 11, 6, 9, 13, 5, 7, 10, 11, 6, 20, 21, 12, 22, 8, 23, 24, 9, 25, 26, 27, 28, 14, 15, 29, 30, 31, 32, 33, 34, 16, 35, 17, 36, 18, 37, 18, 38, 39, 40, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 12, below 22, 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 }, conformers { { x { { -11389, 10, -4 }, { -3285, 10, -4 }, { 32125, 10, -4 }, { -687, 10, -4 }, { 9524, 10, -4 }, { 19935, 10, -4 }, { 5528, 10, -4 }, { 19689, 10, -4 }, { 30468, 10, -4 }, { -13263, 10, -4 }, { -5145, 10, -4 }, { 22844, 10, -4 }, { 43947, 10, -4 }, { -23433, 10, -4 }, { -14306, 10, -4 }, { -34808, 10, -4 }, { -25682, 10, -4 }, { -35933, 10, -4 }, { -16129, 10, -4 }, { 15246, 10, -4 }, { 4283, 10, -4 }, { 15647, 10, -4 }, { 5531, 10, -4 }, { -698, 10, -4 }, { 21013, 10, -4 }, { 21274, 10, -4 }, { 39907, 10, -4 }, { 2879, 10, -3 }, { 2786, 10, -3 }, { 29058, 10, -4 }, { 13599, 10, -4 }, { 42201, 10, -4 }, { 52584, 10, -4 }, { 47084, 10, -4 }, { -22849, 10, -4 }, { -6653, 10, -4 }, { -42801, 10, -4 }, { -26552, 10, -4 }, { -44789, 10, -4 }, { -23551, 10, -4 }, { -20881, 10, -4 }, { -7769, 10, -4 } }, y { { 1877, 10, -3 }, { 28445, 10, -4 }, { -4038, 10, -4 }, { 4612, 10, -4 }, { 1053, 10, -4 }, { -10022, 10, -4 }, { 4708, 10, -4 }, { 10339, 10, -4 }, { -102, 10, -4 }, { -4302, 10, -4 }, { 18749, 10, -4 }, { -17405, 10, -4 }, { -12714, 10, -4 }, { -1404, 10, -4 }, { -15151, 10, -4 }, { -9469, 10, -4 }, { -23214, 10, -4 }, { -20373, 10, -4 }, { 31517, 10, -4 }, { 10117, 10, -4 }, { -1063, 10, -4 }, { -17472, 10, -4 }, { -5443, 10, -4 }, { 10612, 10, -4 }, { 19148, 10, -4 }, { 13829, 10, -4 }, { 4342, 10, -4 }, { -8959, 10, -4 }, { -10847, 10, -4 }, { -2628, 10, -3 }, { -2098, 10, -3 }, { -22516, 10, -4 }, { -8132, 10, -4 }, { -14104, 10, -4 }, { 7086, 10, -4 }, { -17949, 10, -4 }, { -7245, 10, -4 }, { -31727, 10, -4 }, { -26652, 10, -4 }, { 35452, 10, -4 }, { 30159, 10, -4 }, { 38489, 10, -4 } }, z { { -13714, 10, -4 }, { 5635, 10, -4 }, { -208, 10, -4 }, { 1807, 10, -4 }, { -9379, 10, -4 }, { -6213, 10, -4 }, { 15958, 10, -4 }, { 16757, 10, -4 }, { 13872, 10, -4 }, { 2246, 10, -4 }, { -1593, 10, -4 }, { -19468, 10, -4 }, { -1135, 10, -4 }, { 11267, 10, -4 }, { -6382, 10, -4 }, { 11664, 10, -4 }, { -5984, 10, -4 }, { 3038, 10, -4 }, { -18167, 10, -4 }, { -11977, 10, -4 }, { -18797, 10, -4 }, { 611, 10, -4 }, { 20171, 10, -4 }, { 22822, 10, -4 }, { 10378, 10, -4 }, { 27049, 10, -4 }, { 17313, 10, -4 }, { 20149, 10, -4 }, { -26674, 10, -4 }, { -17882, 10, -4 }, { -24126, 10, -4 }, { 3445, 10, -4 }, { 3832, 10, -4 }, { -1153, 10, -3 }, { 18011, 10, -4 }, { -13483, 10, -4 }, { 18673, 10, -4 }, { -12675, 10, -4 }, { 335, 10, -3 }, { -11158, 10, -4 }, { -27918, 10, -4 }, { -19272, 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 "002E812500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623269, 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 { 20297, 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 { "11322862 65 18053677879769370189", "11578080 2 18342178847409155152", "12138202 97 18120924023814502548", "12251169 10 17418381315186660330", "12326174 3 17610338612361238353", "12423570 1 12303154799796810985", "12633257 1 17703799097745185786", "12714826 92 18339368461428528310", "12716301 132 18192973959656586609", "13538477 17 17313658231430562093", "13583140 156 18124564571892732554", "13681431 1 17971760127436295037", "14004458 79 18041271089340798621", "14181834 199 17979638154187678557", "14817 1 14717702422049980233", "15501101 241 17988085607212919210", "15906896 17 17605270671306066169", "16752209 62 17968087573921009203", "16945 1 17917159397849899419", "17357779 13 18341032091383021669", "17804303 29 17845670229806860971", "1813 80 18262243325492911355", "18186145 218 14562816581319405526", "18534176 82 18196643013174374516", "200 152 16660649565774993706", "20361792 2 18115586088193245995", "20559304 39 17840884180672257259", "20600515 1 18188504578060212174", "20711985 344 18041269985528804937", "21285901 2 18339365158930987919", "21330990 113 17909857365257778153", "22112679 90 18042425606593771493", "22182313 1 18129922552068525160", "23402539 116 18040436590364878458", "23419403 2 17987779900083712537", "23526113 38 17698712606736174694", "23557571 272 18409731733838865340", "23559900 14 17130174011757180684", "23598288 3 17533213064045503401", "2748010 2 18272083855624174037", "5845 1 8172331640666234025", "6049 1 18342727508354113824", "6442390 28 17690291408688772345", "68419 9 17096365034051439712", "6992083 37 18271263689255002995", "7364860 26 17910120444810451593", "81228 2 18263092045527567257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 585, 10, -2 }, { 29, 10, -1 }, { 175, 10, -2 }, { 207, 10, -2 }, { 194, 10, -2 }, { -16, 10, -2 }, { -44, 10, -1 }, { 102, 10, -2 }, { -184, 10, -2 }, { -152, 10, -2 }, { 36, 10, -2 }, { 52, 10, -2 }, { 139, 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 { 775457, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2123, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 132, 55, 42, 118, 89, 91, 129, 139, 123, 35, 151, 28, 40, 92, 18, 142, 145, 60, 6, 4, 97, 133, 146, 33, 138, 150, 103, 130, 43, 3, 70, 79, 14, 36, 69, 46, 63, 11, 125, 56, 25, 38, 23, 153, 140, 99, 126, 30, 80, 137, 54, 124, 67, 82, 116, 78, 110, 84, 143, 114, 24, 95, 105, 7, 93, 112, 117, 148, 121, 12, 111, 85, 32, 71, 57, 61, 106, 52, 108, 113, 59, 77, 149, 39, 81, 88, 86, 20, 141, 131, 76, 152, 26, 98, 104, 73, 13, 115, 51, 68, 65, 100, 5, 8, 119, 128, 16, 94, 102, 62, 122, 64, 147, 10, 144, 109, 87, 90, 37, 44, 31, 75, 15, 17, 83, 134, 101, 107, 21, 136, 135, 96, 72, 19, 45, 22, 48, 47, 49, 127, 120, 53, 27, 74, 2, 50, 41, 34, 58, 66, 29, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.43", "10 -0.14", "11 0.66", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.57", "3 -0.81", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.2", "6 0.27", "9 0.27" } }, { 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 { 44, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 2 acceptor", "1 3 cation", "6 10 14 15 16 17 18 rings", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }