PC-Compounds ::= { { id { id cid 3676 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17 }, aid2 { 8, 4, 5, 6, 7, 8, 24, 8, 18, 19, 11, 20, 21, 12, 22, 23, 9, 10, 13, 15, 14, 16, 25, 26, 27, 28, 29, 30, 17, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6658, 10, -4 }, { 30943, 10, -4 }, { -3988, 10, -4 }, { 19647, 10, -4 }, { 29035, 10, -4 }, { 43466, 10, -4 }, { -17556, 10, -4 }, { 6855, 10, -4 }, { -25858, 10, -4 }, { -22323, 10, -4 }, { 40688, 10, -4 }, { 45916, 10, -4 }, { -39233, 10, -4 }, { -35698, 10, -4 }, { -20884, 10, -4 }, { -13515, 10, -4 }, { -44152, 10, -4 }, { 18847, 10, -4 }, { 20397, 10, -4 }, { 27853, 10, -4 }, { 20086, 10, -4 }, { 43689, 10, -4 }, { 52034, 10, -4 }, { -2548, 10, -4 }, { 4324, 10, -3 }, { 49621, 10, -4 }, { 37962, 10, -4 }, { 44517, 10, -4 }, { 39507, 10, -4 }, { 56255, 10, -4 }, { -45959, 10, -4 }, { -39698, 10, -4 }, { -16513, 10, -4 }, { -13364, 10, -4 }, { -2895, 10, -3 }, { -8715, 10, -4 }, { -19161, 10, -4 }, { -5811, 10, -4 }, { -54566, 10, -4 } }, y { { -1341, 10, -4 }, { -513, 10, -4 }, { -3956, 10, -4 }, { -7259, 10, -4 }, { 13985, 10, -4 }, { -413, 10, -3 }, { -1301, 10, -4 }, { -3834, 10, -4 }, { -11738, 10, -4 }, { 11693, 10, -4 }, { 21164, 10, -4 }, { -19108, 10, -4 }, { -9124, 10, -4 }, { 14306, 10, -4 }, { -25795, 10, -4 }, { 23053, 10, -4 }, { 3898, 10, -4 }, { -4518, 10, -4 }, { -18162, 10, -4 }, { 17718, 10, -4 }, { 17019, 10, -4 }, { -807, 10, -4 }, { 4, 10, -2 }, { -8084, 10, -4 }, { 16745, 10, -4 }, { 21381, 10, -4 }, { 31622, 10, -4 }, { -22992, 10, -4 }, { -24717, 10, -4 }, { -21273, 10, -4 }, { -1711, 10, -3 }, { 24393, 10, -4 }, { -29034, 10, -4 }, { -26621, 10, -4 }, { -32811, 10, -4 }, { 20953, 10, -4 }, { 32364, 10, -4 }, { 24817, 10, -4 }, { 5935, 10, -4 } }, z { { 14612, 10, -4 }, { 1541, 10, -4 }, { -615, 10, -3 }, { -4841, 10, -4 }, { 1306, 10, -4 }, { -509, 10, -3 }, { -3123, 10, -4 }, { 26, 10, -2 }, { 688, 10, -4 }, { -4028, 10, -4 }, { 7901, 10, -4 }, { -4404, 10, -4 }, { 366, 10, -3 }, { -1054, 10, -4 }, { 1705, 10, -4 }, { -8116, 10, -4 }, { 279, 10, -3 }, { -15436, 10, -4 }, { -4137, 10, -4 }, { -8951, 10, -4 }, { 6821, 10, -4 }, { -15546, 10, -4 }, { -4, 10, -4 }, { -15341, 10, -4 }, { 17594, 10, -4 }, { 1583, 10, -4 }, { 9729, 10, -4 }, { 5743, 10, -4 }, { -11274, 10, -4 }, { -7326, 10, -4 }, { 6676, 10, -4 }, { -1669, 10, -4 }, { -7798, 10, -4 }, { 9619, 10, -4 }, { 4096, 10, -4 }, { -17733, 10, -4 }, { -9311, 10, -4 }, { -539, 10, -4 }, { 511, 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 "00000E5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 60931, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "10608611 8 18412259545299069852", "11132069 177 18261107517128399133", "11405975 8 18413108359849328442", "11715629 250 18334285479213197740", "12173636 292 18336540543397135677", "12186901 62 18188208697984509757", "12969540 114 18115848760288347733", "13081056 2 18411700980343753428", "14341114 176 18411144623550084492", "14866123 147 16686550443632406430", "15196674 1 18411138047686395269", "15219456 202 18342737442222884068", "15536298 74 18411138060666301252", "17804303 29 18410016498618067718", "17834074 16 18411702071413276102", "18186145 218 18114175333233500390", "20510252 161 18341050731741968273", "20645477 56 18408885143886403044", "20645477 70 17704078391300171822", "21065198 57 18412263939098008486", "21065199 12 18411701027767585914", "21267235 1 18334024886620720263", "21652331 79 18408884061607872756", "221490 88 18411706517147513130", "2297311 6 18336842904362002398", "23175994 123 17417816110369763761", "23402539 116 18411695470454536087", "23557571 272 18339934830038598548", "23559900 14 18413669102474318002", "2838139 119 15912487867040736041", "3004659 81 18116725011290971062", "3545911 37 18412828018854818344", "4214541 1 18411420583493413910", "474 4 17313672688570114268", "5104073 3 18411139147044757258", "5281201 14 18413392029686209004", "58051976 100 18413672404882565494", "633830 44 17313388954387552654", "77779 3 18412265047104566814", "9709674 26 18411421747498577678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 957, 10, -2 }, { 238, 10, -2 }, { 87, 10, -2 }, { 528, 10, -2 }, { 8, 10, -2 }, { 1, 10, -1 }, { -23, 10, -2 }, { 27, 10, -2 }, { 29, 10, -2 }, { -8, 10, -2 }, { 22, 10, -2 }, { 12, 10, -2 }, { 114, 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 { 672764, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1985, 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 "2010.05.05" }, value ivec { 1, 5, 3, 6, 2, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 -0.14", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 -0.15", "2 -0.81", "24 0.37", "3 -0.55", "31 0.15", "32 0.15", "39 0.15", "4 0.33", "5 0.27", "6 0.27", "7 0.12", "8 0.57", "9 -0.14" } }, { 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 { 6, 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 { "4", "1 1 acceptor", "1 2 cation", "1 3 donor", "6 7 9 10 13 14 17 rings" } } }, count { heavy-atom 17, 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 2 } } }