PC-Compounds ::= { { id { id cid 1549520 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12 }, aid2 { 3, 3, 6, 5, 7, 8, 6, 13, 11, 9, 14, 10, 15, 12, 16, 12, 17, 18, 19, 20, 21 }, order { single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 13, right 6, rtop 3, rbottom 11, parity same, type planar } }, 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 }, conformers { { x { { 30494, 10, -4 }, { 37508, 10, -4 }, { 28784, 10, -4 }, { -8478, 10, -4 }, { 5801, 10, -4 }, { 15484, 10, -4 }, { -15364, 10, -4 }, { -15284, 10, -4 }, { -29055, 10, -4 }, { -28975, 10, -4 }, { 14948, 10, -4 }, { -35861, 10, -4 }, { 7967, 10, -4 }, { -10201, 10, -4 }, { -10059, 10, -4 }, { -34418, 10, -4 }, { -34276, 10, -4 }, { 1871, 10, -3 }, { 20779, 10, -4 }, { 4686, 10, -4 }, { -46522, 10, -4 } }, y { { 12256, 10, -4 }, { -7144, 10, -4 }, { 132, 10, -3 }, { 2018, 10, -4 }, { 3728, 10, -4 }, { -1829, 10, -4 }, { 10762, 10, -4 }, { -8386, 10, -4 }, { 9099, 10, -4 }, { -10049, 10, -4 }, { -10467, 10, -4 }, { -1307, 10, -4 }, { 9813, 10, -4 }, { 1892, 10, -3 }, { -15286, 10, -4 }, { 15906, 10, -4 }, { -18151, 10, -4 }, { -20534, 10, -4 }, { -6168, 10, -4 }, { -11599, 10, -4 }, { -2602, 10, -4 } }, z { { 7082, 10, -4 }, { -635, 10, -4 }, { 1589, 10, -4 }, { 2794, 10, -4 }, { 496, 10, -3 }, { -2582, 10, -4 }, { -5613, 10, -4 }, { 9118, 10, -4 }, { -77, 10, -2 }, { 7032, 10, -4 }, { -14668, 10, -4 }, { -1378, 10, -4 }, { 13722, 10, -4 }, { -10614, 10, -4 }, { 15701, 10, -4 }, { -14248, 10, -4 }, { 11953, 10, -4 }, { -12553, 10, -4 }, { -22888, 10, -4 }, { -18316, 10, -4 }, { -3003, 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 "0017A4D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 36483, 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 { 20376, 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 { "10219947 1 17989487437457171480", "10608611 8 18408598162772688100", "11062470 55 18272651251148366905", "124424 183 18335977584816752290", "12716758 59 18113337479455638451", "12932764 1 18334861614563191682", "13024252 1 15936412243454232449", "13296908 3 18408888446753242002", "14144814 61 15068339012277805328", "14325111 11 18113897152095857144", "15219456 202 18412261752738154264", "15775835 57 17023181578961783013", "16945 1 17749399161000807881", "18175812 5 18411417332213688036", "18186145 218 18335983073484471001", "19422 9 15051739689507139556", "200 152 17346591954951817773", "20201158 50 18342460317953235199", "20279233 1 18413393120396866583", "204376 136 17559946787938275768", "20645464 45 18410577271265649811", "20645476 183 16081088195166152603", "20645477 70 17631732643336997167", "20653085 51 13118282616042563767", "21061003 4 18059863882379432697", "23402539 116 18261098665390407661", "23557571 272 18334582334520530181", "23559900 14 18187077335364530632", "3248919 1 17988931049976271891", "369184 2 18408885131302162153", "57812782 119 18408600353432368698", "581208 293 17418375787769147510", "6333449 129 18261109664901879085", "74978 22 14490486312655475850", "77492 1 15554448500343650065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 618, 10, -2 }, { 118, 10, -2 }, { 105, 10, -2 }, { 198, 10, -2 }, { 5, 10, -2 }, { -28, 10, -2 }, { -18, 10, -2 }, { 5, 10, -2 }, { -47, 10, -2 }, { 2, 10, -2 }, { 36, 10, -2 }, { -12, 10, -2 }, { 85, 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 { 478083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1319, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, 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 -0.52", "10 -0.15", "11 0.14", "12 -0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.52", "21 0.15", "3 0.84", "4 0.03", "5 -0.18", "6 0.07", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "6 4 7 8 9 10 12 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }