PC-Compounds ::= { { id { id cid 49789556 }, 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 }, element { f, 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, 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, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 22, 14, 25, 16, 26, 21, 27, 15, 8, 11, 30, 13, 15, 29, 9, 10, 12, 14, 17, 12, 15, 28, 16, 18, 19, 20, 22, 31, 23, 32, 24, 33, 21, 34, 23, 24, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, 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, 45 }, conformers { { x { { -46531, 10, -4 }, { -49689, 10, -4 }, { 30201, 10, -4 }, { 73233, 10, -4 }, { 14841, 10, -4 }, { -1331, 10, -3 }, { 17823, 10, -4 }, { -26094, 10, -4 }, { -24975, 10, -4 }, { -36694, 10, -4 }, { -4229, 10, -4 }, { -11583, 10, -4 }, { 31911, 10, -4 }, { -48681, 10, -4 }, { 9922, 10, -4 }, { 37818, 10, -4 }, { -35968, 10, -4 }, { 39891, 10, -4 }, { -59942, 10, -4 }, { 51704, 10, -4 }, { 59684, 10, -4 }, { -47228, 10, -4 }, { 53777, 10, -4 }, { -59215, 10, -4 }, { -62375, 10, -4 }, { 27103, 10, -4 }, { 78606, 10, -4 }, { -7869, 10, -4 }, { 12922, 10, -4 }, { -11506, 10, -4 }, { -26825, 10, -4 }, { 36114, 10, -4 }, { -69594, 10, -4 }, { 5571, 10, -3 }, { 59955, 10, -4 }, { -67974, 10, -4 }, { -65227, 10, -4 }, { -61355, 10, -4 }, { -70092, 10, -4 }, { 36242, 10, -4 }, { 2179, 10, -3 }, { 20634, 10, -4 }, { 76241, 10, -4 }, { 75518, 10, -4 }, { 89506, 10, -4 } }, y { { 36532, 10, -4 }, { -16803, 10, -4 }, { 20579, 10, -4 }, { 356, 10, -4 }, { -26699, 10, -4 }, { -23443, 10, -4 }, { -3939, 10, -4 }, { -19334, 10, -4 }, { -6344, 10, -4 }, { 1853, 10, -4 }, { -13557, 10, -4 }, { -2191, 10, -4 }, { -2728, 10, -4 }, { -3589, 10, -4 }, { -15351, 10, -4 }, { 9512, 10, -4 }, { 15407, 10, -4 }, { -13931, 10, -4 }, { 4524, 10, -4 }, { 10549, 10, -4 }, { -653, 10, -4 }, { 23519, 10, -4 }, { -12893, 10, -4 }, { 18079, 10, -4 }, { -21382, 10, -4 }, { 28757, 10, -4 }, { 13169, 10, -4 }, { 7684, 10, -4 }, { 4783, 10, -4 }, { -33181, 10, -4 }, { 19948, 10, -4 }, { -23727, 10, -4 }, { 1048, 10, -4 }, { 20321, 10, -4 }, { -21644, 10, -4 }, { 2441, 10, -3 }, { -16592, 10, -4 }, { -32084, 10, -4 }, { -20398, 10, -4 }, { 33061, 10, -4 }, { 23013, 10, -4 }, { 36905, 10, -4 }, { 206, 10, -2 }, { 16406, 10, -4 }, { 12143, 10, -4 } }, z { { -5848, 10, -4 }, { 6908, 10, -4 }, { 5482, 10, -4 }, { 2474, 10, -4 }, { -5694, 10, -4 }, { -5927, 10, -4 }, { -82, 10, -3 }, { -5348, 10, -4 }, { -2449, 10, -4 }, { -925, 10, -4 }, { -3507, 10, -4 }, { -1188, 10, -4 }, { 4, 10, -3 }, { 3686, 10, -4 }, { -3539, 10, -4 }, { 3182, 10, -4 }, { -4138, 10, -4 }, { -2283, 10, -4 }, { 5082, 10, -4 }, { 4, 10, -1 }, { 1675, 10, -4 }, { -2741, 10, -4 }, { -1468, 10, -4 }, { 1872, 10, -4 }, { 11525, 10, -4 }, { -5782, 10, -4 }, { 573, 10, -3 }, { 1161, 10, -4 }, { 976, 10, -4 }, { -8032, 10, -4 }, { -7872, 10, -4 }, { -4818, 10, -4 }, { 8594, 10, -4 }, { 6492, 10, -4 }, { -33, 10, -2 }, { 2951, 10, -4 }, { 20955, 10, -4 }, { 13612, 10, -4 }, { 3813, 10, -4 }, { -9998, 10, -4 }, { -13437, 10, -4 }, { -2419, 10, -4 }, { -1962, 10, -4 }, { 15728, 10, -4 }, { 5932, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BA7400000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1006221, 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 { 50757, 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 { "10 15 18409167722722800898", "100830 39 18410855438711834896", "10100884 174 17606966371460970315", "10319926 262 18336818753824317731", "10411042 1 17907294704893051903", "10939801 23 18409164450944554464", "11646440 116 17846503659900069792", "12925494 130 18339358540603435017", "13073987 5 18333730195834838026", "13402501 40 18411135801344854388", "13785724 45 17763461712968669234", "13911987 19 17346312658093335911", "14251764 18 18261391187365985582", "14341114 176 18413111666984676038", "14849402 71 18042974349244102300", "14933364 13 18411421708927839290", "15183329 4 18343576348320416300", "15238133 3 18334581270106969852", "15419008 145 18188759571054929888", "17844677 252 18409175423883732683", "18608769 82 18340207496132681491", "19611394 137 18043261339053279723", "20281389 69 18410572873266579026", "21033648 29 18272357685622551152", "21279426 13 18270402668449867998", "21298829 104 18201441333352524000", "21315763 129 18408605881123778955", "21756936 100 18412256255423089311", "24771293 8 18127114494361917880", "2838139 119 18272643567452024004", "335352 9 18413669115570086902", "350125 39 18411982477196350596", "3545911 37 18273216417584689170", "3663271 9 18040149600465628482", "4073 2 18186809070985270403", "4144715 1 18263937557090076803", "4325135 7 18059852892243950567", "5104073 3 18262807250931806843", "5969126 39 18341043121624513359", "6328613 192 18336829784181593804", "9995097 60 18342176648142715350", "9996256 80 18342457084070104447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50995, 10, -2 }, { 1991, 10, -2 }, { 31, 10, -1 }, { 79, 10, -2 }, { 1173, 10, -2 }, { 133, 10, -2 }, { 6, 10, -2 }, { 579, 10, -2 }, { 475, 10, -2 }, { -281, 10, -2 }, { -46, 10, -2 }, { -32, 10, -2 }, { -8, 10, -2 }, { 145, 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 { 1109261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 44, 68, 63, 4, 40, 53, 89, 65, 85, 29, 37, 86, 46, 25, 102, 73, 84, 18, 27, 67, 3, 62, 98, 47, 38, 8, 35, 71, 42, 69, 28, 79, 101, 52, 15, 104, 97, 56, 13, 50, 36, 43, 17, 59, 11, 87, 78, 10, 34, 24, 64, 49, 93, 58, 72, 31, 70, 2, 9, 33, 96, 60, 5, 61, 95, 100, 75, 76, 1, 57, 41, 83, 99, 66, 91, 39, 26, 92, 48, 22, 32, 74, 20, 77, 88, 45, 82, 103, 80, 54, 14, 12, 21, 90, 94, 7, 19, 51, 30, 23, 81, 55, 16 } } } } }, 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 -0.19", "10 0.05", "11 -0.24", "12 -0.15", "13 0.12", "14 0.08", "15 0.71", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.19", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "27 0.28", "28 0.15", "29 0.37", "3 -0.36", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.57", "6 0.3", "7 -0.55", "8 -0.71", "9 0.23" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 6 8 9 11 12 rings", "6 10 14 17 19 22 24 rings", "6 13 16 18 20 21 23 rings" } } }, count { heavy-atom 27, 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 7 } } }