PC-Compounds ::= { { id { id cid 681 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 9, 21, 11, 22, 6, 19, 20, 5, 6, 12, 13, 7, 8, 14, 15, 9, 16, 10, 17, 11, 11, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -22392, 10, -4 }, { -33557, 10, -4 }, { 44081, 10, -4 }, { 21628, 10, -4 }, { 704, 10, -3 }, { 29862, 10, -4 }, { -999, 10, -4 }, { 1434, 10, -4 }, { -14642, 10, -4 }, { -12209, 10, -4 }, { -20247, 10, -4 }, { 25111, 10, -4 }, { 23332, 10, -4 }, { 2849, 10, -3 }, { 26457, 10, -4 }, { 3315, 10, -4 }, { 7594, 10, -4 }, { -16445, 10, -4 }, { 45468, 10, -4 }, { 47362, 10, -4 }, { -31541, 10, -4 }, { -35639, 10, -4 } }, y { { 19626, 10, -4 }, { -5612, 10, -4 }, { 2624, 10, -4 }, { -212, 10, -4 }, { -1603, 10, -4 }, { 1008, 10, -4 }, { 9759, 10, -4 }, { -14267, 10, -4 }, { 8456, 10, -4 }, { -1557, 10, -3 }, { -4208, 10, -4 }, { -8817, 10, -4 }, { 8564, 10, -4 }, { -7888, 10, -4 }, { 9593, 10, -4 }, { 19659, 10, -4 }, { -23195, 10, -4 }, { -25496, 10, -4 }, { 10868, 10, -4 }, { -5285, 10, -4 }, { 16866, 10, -4 }, { -15074, 10, -4 } }, z { { 548, 10, -4 }, { 3868, 10, -4 }, { 3445, 10, -4 }, { -6613, 10, -4 }, { -385, 10, -3 }, { 6289, 10, -4 }, { -2919, 10, -4 }, { -2187, 10, -4 }, { -326, 10, -4 }, { 407, 10, -4 }, { 1336, 10, -4 }, { -12481, 10, -4 }, { -12993, 10, -4 }, { 12541, 10, -4 }, { 12192, 10, -4 }, { -4187, 10, -4 }, { -2869, 10, -4 }, { 1686, 10, -4 }, { -2388, 10, -4 }, { -2089, 10, -4 }, { 2377, 10, -4 }, { 4721, 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 "000002A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1863, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25376, 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 { "10857977 72 18411698815616744384", "12251169 10 18336262431474704496", "12932764 1 17632570557228583102", "13024252 1 13406787813918322623", "14325111 11 18411418367538085596", "15219456 202 18059298656393979366", "15310529 11 14620526583701806095", "16945 1 18337965561795389591", "17846911 113 18342737420610839217", "20510252 161 18343586217817938648", "20645464 45 18060422412943193102", "20871998 184 18200316644330923263", "21040471 1 18265343815144450351", "22445834 79 17895183390516357346", "23402539 116 18341321275794639815", "23402655 69 18267570318598203973", "2748010 2 18193570960474824879", "369184 2 18201997733353704774", "53812653 166 18271524200074478465", "6333449 129 18341609295963879597", "75552 356 18408602586868045176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 532, 10, -2 }, { 151, 10, -2 }, { 72, 10, -2 }, { 461, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { 59, 10, -2 }, { 119, 10, -2 }, { -11, 10, -1 }, { -3, 10, -2 }, { 22, 10, -2 }, { -1, 10, -2 }, { 11, 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 { 430729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 11, 6, 2, 9, 4, 8, 12, 7, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.53", "10 -0.15", "11 0.08", "16 0.15", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "20 0.36", "21 0.45", "22 0.45", "3 -0.99", "4 0.14", "5 -0.14", "6 0.27", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 2, 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 { "5", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 18 } } }