PC-Compounds ::= { { id { id cid 66881350 }, 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 }, element { o, o, o, o, o, o, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 15, 16, 24, 16, 22, 8, 8, 9, 22, 28, 19, 10, 13, 12, 16, 12, 14, 25, 14, 26, 27, 17, 18, 20, 29, 21, 30, 20, 21, 31, 32, 23, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 8493, 10, -4 }, { -792, 10, -3 }, { -30476, 10, -4 }, { -53123, 10, -4 }, { 55093, 10, -4 }, { 64173, 10, -4 }, { -40647, 10, -4 }, { 5462, 10, -3 }, { -28209, 10, -4 }, { -17898, 10, -4 }, { -354, 10, -3 }, { -5566, 10, -4 }, { -26185, 10, -4 }, { -1385, 10, -3 }, { 1991, 10, -3 }, { -19686, 10, -4 }, { 20668, 10, -4 }, { 30653, 10, -4 }, { 42913, 10, -4 }, { 32169, 10, -4 }, { 42156, 10, -4 }, { -51938, 10, -4 }, { -63423, 10, -4 }, { -8385, 10, -4 }, { 2369, 10, -4 }, { -33611, 10, -4 }, { -12315, 10, -4 }, { -41602, 10, -4 }, { 12536, 10, -4 }, { 30109, 10, -4 }, { 32425, 10, -4 }, { 50327, 10, -4 }, { -72011, 10, -4 }, { -66286, 10, -4 }, { -60478, 10, -4 }, { 1684, 10, -4 }, { -11583, 10, -4 }, { -15128, 10, -4 } }, y { { 19917, 10, -4 }, { -25839, 10, -4 }, { -24666, 10, -4 }, { 17086, 10, -4 }, { -9571, 10, -4 }, { -7595, 10, -4 }, { -1814, 10, -4 }, { -579, 10, -3 }, { 3496, 10, -4 }, { -4747, 10, -4 }, { 14534, 10, -4 }, { 772, 10, -4 }, { 17258, 10, -4 }, { 22777, 10, -4 }, { 13544, 10, -4 }, { -19164, 10, -4 }, { 925, 10, -3 }, { 11431, 10, -4 }, { 729, 10, -4 }, { 2841, 10, -4 }, { 5024, 10, -4 }, { 5021, 10, -4 }, { -4377, 10, -4 }, { -40118, 10, -4 }, { -5552, 10, -4 }, { 2433, 10, -3 }, { 33503, 10, -4 }, { -11895, 10, -4 }, { 10966, 10, -4 }, { 14756, 10, -4 }, { -326, 10, -4 }, { 3549, 10, -4 }, { 1247, 10, -4 }, { -946, 10, -3 }, { -11787, 10, -4 }, { -43975, 10, -4 }, { -43142, 10, -4 }, { -44173, 10, -4 } }, z { { -10352, 10, -4 }, { -3782, 10, -4 }, { -8225, 10, -4 }, { 10026, 10, -4 }, { 20081, 10, -4 }, { 192, 10, -4 }, { 3487, 10, -4 }, { 8125, 10, -4 }, { -39, 10, -4 }, { -4548, 10, -4 }, { -6964, 10, -4 }, { -8011, 10, -4 }, { 1008, 10, -4 }, { -2453, 10, -4 }, { -5787, 10, -4 }, { -5745, 10, -4 }, { 7463, 10, -4 }, { -14429, 10, -4 }, { 3428, 10, -4 }, { 12069, 10, -4 }, { -9822, 10, -4 }, { 8149, 10, -4 }, { 1084, 10, -3 }, { -471, 10, -3 }, { -11923, 10, -4 }, { 4403, 10, -4 }, { -1618, 10, -4 }, { 2584, 10, -4 }, { 14465, 10, -4 }, { -24759, 10, -4 }, { 22465, 10, -4 }, { -16836, 10, -4 }, { 14609, 10, -4 }, { 1589, 10, -4 }, { 18325, 10, -4 }, { -291, 10, -3 }, { -14726, 10, -4 }, { 2891, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FC874600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88495, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45755, 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 { "12236239 1 18040442091696122029", "12403259 327 17917987304583847808", "12553582 1 17968362516426562064", "12592029 89 18336275569737517155", "12633257 1 18272933842737700120", "12839892 36 18410014308706901553", "13140716 1 18268993266067632413", "13551218 46 18335137540505667274", "13583140 156 14548730754945925599", "13726171 33 17909019782232297468", "13862211 1 18410576223647064069", "14341114 176 18272085007451473728", "14466204 15 18270407083793111441", "14617045 38 18410579444825582838", "14866123 147 18340768238752954959", "15042514 8 18338238279755906655", "15295992 7 17131824421454534192", "15420108 30 18129662981604105639", "15439362 3 17183331829648129653", "15537594 2 18040431088601508338", "16110190 28 18410008884042056176", "16728300 4 17823402800104281643", "1813 80 17458352896905198340", "19141452 34 18413106186463929702", "20028762 73 18058736943934945879", "20261772 1 18407761451592887129", "20600515 1 18131078146868094753", "21033648 29 17131536333119809098", "21267235 1 18113907035364348264", "212916 134 18202565077353926211", "21403212 168 18271241626108067427", "221357 26 11458422436480704398", "22956985 138 17974297521280364339", "23402539 116 18202561783367731197", "235170 7 13190611699432325866", "23559900 14 17988096581171326764", "23569917 315 18341898515532510407", "23728640 28 18411982498402259147", "2838139 119 14836119923314528761", "338550 245 18335144167798395758", "3472631 163 11023817392816588448", "351380 3 17894909616378948624", "46194498 28 13695878030192024030", "465052 167 17895207635696381329", "5104073 3 18270120256764189545", "5385378 56 18126578825676322289", "54039377 194 17531525370481332778", "559249 180 18041553629321789628", "56633871 153 18336822005225758722", "58807428 26 18413113844675662831", "602551 16 18341322354237424258", "7226269 152 17775287144823099361", "9953998 17 18270664455945327616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44873, 10, -2 }, { 1298, 10, -2 }, { 29, 10, -1 }, { 126, 10, -2 }, { 358, 10, -2 }, { 303, 10, -2 }, { -25, 10, -2 }, { 82, 10, -2 }, { -626, 10, -2 }, { -206, 10, -2 }, { 81, 10, -2 }, { 99, 10, -2 }, { -1, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 962402, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2478, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 34, 24, 6, 21, 32, 31, 10, 25, 41, 36, 5, 4, 14, 27, 35, 18, 30, 7, 23, 13, 2, 26, 38, 44, 22, 19, 33, 39, 3, 12, 42, 20, 37, 43, 15, 17, 40, 11, 16, 9, 29, 45, 46, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.17", "10 0.09", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.63", "17 -0.15", "18 -0.15", "19 0.13", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.57", "23 0.06", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 15 17 18 19 20 21 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 9 } } }