PC-Compounds ::= { { id { id cid 3035211 }, 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 }, element { s, s, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15 }, aid2 { 14, 15, 14, 7, 9, 19, 8, 14, 23, 6, 8, 9, 7, 10, 11, 16, 17, 18, 12, 20, 13, 21, 13, 22, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 40792, 10, -4 }, { 41403, 10, -4 }, { -21173, 10, -4 }, { 19549, 10, -4 }, { -3329, 10, -4 }, { -13296, 10, -4 }, { -24389, 10, -4 }, { 10139, 10, -4 }, { -8467, 10, -4 }, { -13949, 10, -4 }, { -36148, 10, -4 }, { -25646, 10, -4 }, { -36563, 10, -4 }, { 32963, 10, -4 }, { 38113, 10, -4 }, { 13605, 10, -4 }, { 10159, 10, -4 }, { -4238, 10, -4 }, { -27311, 10, -4 }, { -5527, 10, -4 }, { -44651, 10, -4 }, { -26205, 10, -4 }, { 16171, 10, -4 }, { -45549, 10, -4 }, { 27425, 10, -4 }, { 43135, 10, -4 }, { 42206, 10, -4 } }, y { { 4116, 10, -4 }, { -4211, 10, -4 }, { -18102, 10, -4 }, { -4445, 10, -4 }, { -10484, 10, -4 }, { -33, 10, -3 }, { -5364, 10, -4 }, { -9692, 10, -4 }, { -21285, 10, -4 }, { 12702, 10, -4 }, { 2011, 10, -4 }, { 20195, 10, -4 }, { 14912, 10, -4 }, { -1877, 10, -4 }, { 21854, 10, -4 }, { -19604, 10, -4 }, { -3243, 10, -4 }, { -30948, 10, -4 }, { -24212, 10, -4 }, { 16979, 10, -4 }, { -2093, 10, -4 }, { 30253, 10, -4 }, { -252, 10, -3 }, { 20908, 10, -4 }, { 24038, 10, -4 }, { 25368, 10, -4 }, { 2726, 10, -3 } }, z { { 13159, 10, -4 }, { -15708, 10, -4 }, { 7982, 10, -4 }, { 778, 10, -4 }, { -2799, 10, -4 }, { -2963, 10, -4 }, { 3867, 10, -4 }, { -8813, 10, -4 }, { 4001, 10, -4 }, { -8284, 10, -4 }, { 5649, 10, -4 }, { -6577, 10, -4 }, { 285, 10, -4 }, { -1446, 10, -4 }, { 1087, 10, -3 }, { -11955, 10, -4 }, { -17668, 10, -4 }, { 6374, 10, -4 }, { 1319, 10, -3 }, { -13648, 10, -4 }, { 1099, 10, -3 }, { -10655, 10, -4 }, { 1017, 10, -3 }, { 1494, 10, -4 }, { 10146, 10, -4 }, { 1818, 10, -4 }, { 19444, 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 "002E504B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 229205, 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 { 30537, 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 18413670218859736340", "10764073 3 9937108688576314141", "11132069 177 18408324380366793117", "11543360 7 16845277333417671853", "11615756 256 18272939336212167384", "122479 349 18341888597745063304", "12824470 246 14997707596780384291", "13897977 58 17895492378710454004", "14178342 30 18114456877130732850", "14420673 8 17753319877980496570", "15806764 133 18129123219736016748", "16945 1 17969806123949694999", "17846911 113 18335137553564389021", "18186145 218 17988927738873108034", "20645477 56 18411984667439533630", "20645477 70 17131843036560258958", "20671657 53 12895058600939601026", "21486144 27 18131633387454511268", "21524375 3 18264203604412176927", "23402539 116 18336541703413248103", "23500284 214 18341891874662685544", "23503958 25 18410020957047432264", "23557571 272 18339943574724297871", "23559900 14 18336276626400049886", "27216 239 18269826674322105000", "2748010 2 17681850505461686871", "3082319 5 14117517649435763702", "6049 1 18271820055055181678", "633830 44 17703510995459408836", "7097593 13 17604414212019944122", "7364860 26 17904481801207060175", "90316 7 17458054945949020212" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30643, 10, -2 }, { 842, 10, -2 }, { 214, 10, -2 }, { 124, 10, -2 }, { 58, 10, -1 }, { 4, 10, -1 }, { -11, 10, -2 }, { 349, 10, -2 }, { 89, 10, -2 }, { -57, 10, -2 }, { 3, 10, -1 }, { 124, 10, -2 }, { 9, 10, -2 }, { 167, 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 { 624224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 181, 10, 0 } } } } }, 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 { 2, 76, 106, 137, 54, 4, 143, 103, 132, 111, 25, 93, 28, 8, 57, 130, 108, 51, 44, 65, 75, 102, 53, 121, 43, 58, 113, 85, 71, 73, 136, 9, 127, 101, 18, 109, 89, 83, 24, 63, 21, 140, 38, 17, 56, 82, 92, 116, 129, 118, 32, 119, 40, 34, 123, 146, 99, 95, 114, 27, 36, 145, 117, 142, 15, 16, 84, 144, 94, 110, 52, 100, 135, 107, 14, 33, 81, 22, 122, 74, 29, 112, 69, 104, 12, 88, 42, 50, 19, 6, 30, 97, 80, 90, 20, 66, 87, 60, 133, 126, 105, 49, 41, 124, 148, 55, 26, 11, 59, 62, 141, 98, 138, 139, 115, 47, 1, 31, 10, 13, 3, 79, 5, 7, 45, 67, 125, 78, 86, 68, 72, 37, 35, 128, 64, 39, 70, 134, 120, 91, 23, 96, 147, 131, 46, 48, 61, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.37", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.58", "15 0.23", "18 0.15", "19 0.27", "2 -0.38", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "3 0.03", "4 -0.73", "5 -0.18", "7 -0.15", "8 0.48", "9 -0.3" } }, { 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 { 4, 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 15 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 3 5 6 7 9 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }