PC-Compounds ::= { { id { id cid 32739 }, 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 }, element { cl, s, s, p, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 11, 4, 11, 4, 5, 6, 7, 8, 9, 12, 13, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 10155, 10, -4 }, { 2188, 10, -4 }, { -4549, 10, -4 }, { -1765, 10, -4 }, { -14155, 10, -4 }, { 10034, 10, -4 }, { -27213, 10, -4 }, { 2334, 10, -3 }, { -36595, 10, -4 }, { 32066, 10, -4 }, { 6494, 10, -4 }, { -30621, 10, -4 }, { -27105, 10, -4 }, { 27014, 10, -4 }, { 23632, 10, -4 }, { -46784, 10, -4 }, { -33275, 10, -4 }, { -36689, 10, -4 }, { 42427, 10, -4 }, { 28407, 10, -4 }, { 31815, 10, -4 }, { 15294, 10, -4 }, { -1852, 10, -4 } }, y { { 39466, 10, -4 }, { 13494, 10, -4 }, { -20267, 10, -4 }, { -6419, 10, -4 }, { -5576, 10, -4 }, { -10395, 10, -4 }, { -2291, 10, -4 }, { -12361, 10, -4 }, { -2239, 10, -4 }, { -15915, 10, -4 }, { 22503, 10, -4 }, { -9665, 10, -4 }, { 7575, 10, -4 }, { -3217, 10, -4 }, { -20482, 10, -4 }, { 274, 10, -4 }, { 502, 10, -3 }, { -1204, 10, -3 }, { -17509, 10, -4 }, { -25, 10, -1 }, { -7936, 10, -4 }, { 18027, 10, -4 }, { 2219, 10, -3 } }, z { { 666, 10, -4 }, { 12133, 10, -4 }, { 19374, 10, -4 }, { 5759, 10, -4 }, { -4881, 10, -4 }, { -4842, 10, -4 }, { -439, 10, -4 }, { -354, 10, -4 }, { -1232, 10, -3 }, { -12203, 10, -4 }, { -2894, 10, -4 }, { 6881, 10, -4 }, { 4281, 10, -4 }, { 439, 10, -3 }, { 6964, 10, -4 }, { -9245, 10, -4 }, { -19817, 10, -4 }, { -17203, 10, -4 }, { -909, 10, -3 }, { -17101, 10, -4 }, { -19698, 10, -4 }, { -7574, 10, -4 }, { -9942, 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 "00007FE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -678, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "13380536 261 17900534571400185547", "14120999 15 18338801100279930585", "14648413 74 18191584374543468865", "14817 1 8532911204632784352", "17041 50 18268130003838117653", "187816 3 18188778245018799070", "20511035 2 17617349107010823608", "20671657 53 18273215266100892111", "20711985 344 17980193080757049619", "21524375 3 17615096207822796353", "228727 97 18045224847012328666", "23402539 116 18269557130991792078", "23418878 81 17983573301707860592", "23419403 2 17827110533701301019", "23526113 38 18334579070113523410", "3250762 1 17974015242748617563", "68419 9 16197937732097392203", "76951 1 17822838819157898314", "81228 2 18124046636990204888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22805, 10, -2 }, { 43, 10, -1 }, { 376, 10, -2 }, { 152, 10, -2 }, { 281, 10, -2 }, { 421, 10, -2 }, { -43, 10, -2 }, { -127, 10, -2 }, { 285, 10, -2 }, { -363, 10, -2 }, { -52, 10, -2 }, { 32, 10, -2 }, { -83, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 363792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1624, 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, 47, 34, 48, 29, 8, 40, 44, 42, 31, 16, 56, 58, 21, 55, 26, 41, 32, 45, 24, 53, 49, 9, 20, 18, 37, 36, 51, 59, 15, 5, 23, 7, 28, 33, 35, 54, 38, 25, 39, 46, 50, 19, 57, 12, 4, 27, 17, 10, 43, 52, 22, 30, 13, 6, 14, 11, 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 { "9", "1 -0.29", "11 0.52", "2 -0.48", "3 -0.68", "4 1.47", "5 -0.55", "6 -0.55", "7 0.28", "8 0.28" } }, { 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 { 6, 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 { "0" } } }, 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 1 } } }