PC-Compounds ::= { { id { id cid 5284459 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, n, c, c, c, c, c, c, c, c, 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, 6, 7, 7, 8, 8, 9, 9, 10, 11 }, aid2 { 3, 3, 11, 5, 6, 7, 8, 12, 9, 13, 11, 14, 10, 15, 10, 16, 17, 18 }, order { single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 4, lbottom 14, right 11, rtop 18, rbottom 3, parity opposite, 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 }, conformers { { x { { 38497, 10, -4 }, { 32693, 10, -4 }, { 30164, 10, -4 }, { -7119, 10, -4 }, { -15714, 10, -4 }, { -1228, 10, -3 }, { 7226, 10, -4 }, { -2947, 10, -3 }, { -26036, 10, -4 }, { -3463, 10, -3 }, { 16669, 10, -4 }, { -11868, 10, -4 }, { -5872, 10, -4 }, { 9904, 10, -4 }, { -36163, 10, -4 }, { -30061, 10, -4 }, { -45342, 10, -4 }, { 15484, 10, -4 } }, y { { -5901, 10, -4 }, { 803, 10, -3 }, { -621, 10, -4 }, { 2032, 10, -4 }, { 12554, 10, -4 }, { -10692, 10, -4 }, { 4328, 10, -4 }, { 10353, 10, -4 }, { -12895, 10, -4 }, { -2372, 10, -4 }, { -4816, 10, -4 }, { 22535, 10, -4 }, { -19077, 10, -4 }, { 14439, 10, -4 }, { 18544, 10, -4 }, { -22795, 10, -4 }, { -4085, 10, -4 }, { -14893, 10, -4 } }, z { { -7775, 10, -4 }, { 8266, 10, -4 }, { -256, 10, -4 }, { 681, 10, -4 }, { -2477, 10, -4 }, { 3133, 10, -4 }, { 1412, 10, -4 }, { -3183, 10, -4 }, { 2427, 10, -4 }, { -732, 10, -4 }, { -1496, 10, -4 }, { -4436, 10, -4 }, { 5741, 10, -4 }, { 4435, 10, -4 }, { -5644, 10, -4 }, { 4363, 10, -4 }, { -1275, 10, -4 }, { -5186, 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 "0050A26B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31769, 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 { "10608611 8 18413101766821581104", "11062470 55 18410855468728645893", "12032990 46 18337397135948589363", "12932764 1 17385435518823000308", "13024252 1 16370446657505114681", "13296908 3 18272652359197188174", "14144814 61 18187359913419907640", "14325111 11 18409728439245430424", "18186145 218 18341894052274524936", "20201158 50 18272371953445970151", "20279233 1 18272931626682131926", "20281407 28 18411422838235284339", "20645464 45 18201726137028517879", "20645477 70 17561083558117324598", "20871998 184 18270403909722218871", "23402539 116 18343575245020236821", "23552423 10 17896320388476053221", "23559900 14 18411696557212941954", "3248919 1 16732986418385833202", "369184 2 16774078475241028635", "6333449 129 18410853252889498581" } }, { 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 }, { 644, 10, -2 }, { 125, 10, -2 }, { 72, 10, -2 }, { 457, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { 2, 10, -1 }, { 46, 10, -2 }, { -82, 10, -2 }, { -2, 10, -2 }, { 26, 10, -2 }, { -1, 10, -2 }, { 48, 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 { 435234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1199, 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 "2010.05.05" }, value ivec { 1, 2, 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 -0.52", "10 -0.15", "11 0.05", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.52", "3 0.84", "4 0.03", "5 -0.15", "6 -0.15", "7 -0.18", "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 5 6 8 9 10 rings" } } }, count { heavy-atom 11, 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 2 } } }