PC-Compounds ::= { { id { id cid 638011 }, 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 }, element { o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11 }, aid2 { 11, 3, 4, 12, 13, 5, 14, 15, 7, 8, 6, 16, 9, 10, 17, 18, 19, 11, 26, 20, 21, 22, 23, 24, 25, 27 }, order { double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 2, lbottom 7, right 8, rtop 26, rbottom 11, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { -39102, 10, -4 }, { -2255, 10, -4 }, { 12716, 10, -4 }, { -11145, 10, -4 }, { 17628, 10, -4 }, { 24207, 10, -4 }, { -10442, 10, -4 }, { -19511, 10, -4 }, { 28424, 10, -4 }, { 27849, 10, -4 }, { -28368, 10, -4 }, { -5156, 10, -4 }, { -4034, 10, -4 }, { 14821, 10, -4 }, { 18269, 10, -4 }, { 15675, 10, -4 }, { -19846, 10, -4 }, { -2507, 10, -4 }, { -8236, 10, -4 }, { 39302, 10, -4 }, { 23782, 10, -4 }, { 25555, 10, -4 }, { 38691, 10, -4 }, { 24905, 10, -4 }, { 23045, 10, -4 }, { -20507, 10, -4 }, { -24954, 10, -4 } }, y { { -13533, 10, -4 }, { 18055, 10, -4 }, { 16169, 10, -4 }, { 832, 10, -3 }, { 2455, 10, -4 }, { -64, 10, -2 }, { 9377, 10, -4 }, { -609, 10, -4 }, { -1972, 10, -3 }, { -4332, 10, -4 }, { -9782, 10, -4 }, { 28297, 10, -4 }, { 17117, 10, -4 }, { 18708, 10, -4 }, { 23458, 10, -4 }, { -304, 10, -4 }, { 6847, 10, -4 }, { 2947, 10, -4 }, { 19688, 10, -4 }, { -20815, 10, -4 }, { -27858, 10, -4 }, { -20935, 10, -4 }, { -5197, 10, -4 }, { 5393, 10, -4 }, { -11975, 10, -4 }, { -994, 10, -4 }, { -1287, 10, -3 } }, z { { 2222, 10, -4 }, { 7006, 10, -4 }, { 421, 10, -3 }, { -468, 10, -4 }, { 7937, 10, -4 }, { 216, 10, -4 }, { -155, 10, -2 }, { 5124, 10, -4 }, { 5828, 10, -4 }, { -14212, 10, -4 }, { -2363, 10, -4 }, { 4348, 10, -4 }, { 17801, 10, -4 }, { -6208, 10, -4 }, { 10246, 10, -4 }, { 18297, 10, -4 }, { -20481, 10, -4 }, { -19429, 10, -4 }, { -18495, 10, -4 }, { 5214, 10, -4 }, { 161, 10, -4 }, { 16327, 10, -4 }, { -15492, 10, -4 }, { -18187, 10, -4 }, { -20414, 10, -4 }, { 15935, 10, -4 }, { -12366, 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 "0009BC3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 132141, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20317, 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 { "12897270 3 16298395647140465504", "14115302 16 18046345223807376684", "14252887 29 17917438665213562858", "15276787 5 13182747987563794326", "18186145 218 13840268069908732045", "18522851 12 18194705703460944994", "18522851 268 17531806844687676022", "19766037 51 18337122231849919783", "20201158 50 18335415815626072170", "20281407 28 18334858324855444251", "20645477 70 18200308961235525063", "20711978 78 18057872726851040289", "20711983 138 18200022928728703617", "20820808 20 11891599257078783405", "20871998 22 18202569470862922288", "23500284 5 18269556052690821707", "23557571 272 17458888405875221964", "528862 383 18057882639619592308", "58734985 102 17313950860537541829", "59915604 170 15575009406490709748", "81228 2 17413303564690091040", "94968 8 18337677519650367307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 542, 10, -2 }, { 193, 10, -2 }, { 121, 10, -2 }, { 177, 10, -2 }, { 2, 10, -2 }, { 51, 10, -2 }, { -401, 10, -2 }, { 13, 10, -2 }, { -12, 10, -2 }, { -4, 10, -1 }, { -38, 10, -2 }, { 17, 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 { 411401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1386, 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 "2012.02.08" }, value ivec { 1, 39, 42, 26, 33, 22, 14, 16, 35, 6, 32, 34, 23, 3, 41, 20, 15, 8, 38, 49, 7, 5, 48, 44, 17, 2, 19, 25, 40, 18, 46, 13, 31, 10, 9, 27, 4, 45, 12, 11, 36, 47, 24, 29, 37, 28, 43, 30, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "10 0.14", "11 0.5", "16 0.15", "2 0.14", "26 0.15", "27 0.06", "3 0.14", "4 -0.28", "5 -0.29", "6 -0.28", "7 0.14", "8 -0.14", "9 0.14" } }, { 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 { 4, 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 7 hydrophobe", "3 6 9 10 hydrophobe", "4 2 3 4 5 hydrophobe" } } }, 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 1 } } }