PC-Compounds ::= { { id { id cid 5389617 }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { s, s, o, o, o, o, o, c, c, c, c, c, c, 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, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 3, 4, 8, 10, 5, 6, 9, 11, 17, 39, 9, 24, 25, 12, 13, 14, 15, 16, 17, 26, 18, 27, 19, 28, 20, 29, 21, 30, 31, 32, 22, 33, 22, 34, 23, 35, 23, 36, 37, 38 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 2, lbottom 8, right 12, rtop 17, rbottom 26, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 8769, 10, -4 }, { -2657, 10, -3 }, { 8423, 10, -4 }, { 4996, 10, -4 }, { -30785, 10, -4 }, { -36383, 10, -4 }, { -35385, 10, -4 }, { -1062, 10, -4 }, { -15283, 10, -4 }, { 25249, 10, -4 }, { -16315, 10, -4 }, { -20437, 10, -4 }, { 30026, 10, -4 }, { 33043, 10, -4 }, { -15092, 10, -4 }, { -9695, 10, -4 }, { -34737, 10, -4 }, { 43021, 10, -4 }, { 46038, 10, -4 }, { -6995, 10, -4 }, { -1601, 10, -4 }, { 51026, 10, -4 }, { -25, 10, -3 }, { 2069, 10, -4 }, { 1892, 10, -4 }, { -13976, 10, -4 }, { 23919, 10, -4 }, { 29314, 10, -4 }, { -20193, 10, -4 }, { -1058, 10, -3 }, { -41929, 10, -4 }, { -38288, 10, -4 }, { 46898, 10, -4 }, { 52267, 10, -4 }, { -5923, 10, -4 }, { 3672, 10, -4 }, { 6114, 10, -3 }, { 6065, 10, -4 }, { -32852, 10, -4 } }, y { { 14575, 10, -4 }, { -2786, 10, -4 }, { 28625, 10, -4 }, { 10486, 10, -4 }, { -123, 10, -4 }, { -4721, 10, -4 }, { 3515, 10, -3 }, { 5426, 10, -4 }, { 947, 10, -3 }, { 8882, 10, -4 }, { -17184, 10, -4 }, { 21834, 10, -4 }, { -1973, 10, -4 }, { 15391, 10, -4 }, { -24794, 10, -4 }, { -20578, 10, -4 }, { 25729, 10, -4 }, { -6467, 10, -4 }, { 10897, 10, -4 }, { -3615, 10, -3 }, { -31935, 10, -4 }, { -31, 10, -4 }, { -39722, 10, -4 }, { 8481, 10, -4 }, { -4923, 10, -4 }, { 29984, 10, -4 }, { -7156, 10, -4 }, { 23858, 10, -4 }, { -22138, 10, -4 }, { -14627, 10, -4 }, { 17852, 10, -4 }, { 30774, 10, -4 }, { -1499, 10, -3 }, { 15893, 10, -4 }, { -422, 10, -2 }, { -34703, 10, -4 }, { -3537, 10, -4 }, { -48556, 10, -4 }, { 30517, 10, -4 } }, z { { -4134, 10, -4 }, { 431, 10, -4 }, { -422, 10, -4 }, { -17563, 10, -4 }, { -13168, 10, -4 }, { 10905, 10, -4 }, { -6329, 10, -4 }, { 7278, 10, -4 }, { 5288, 10, -4 }, { -116, 10, -3 }, { 2, 10, -2 }, { 6337, 10, -4 }, { -8287, 10, -4 }, { 8239, 10, -4 }, { 11697, 10, -4 }, { -11473, 10, -4 }, { 4308, 10, -4 }, { -5937, 10, -4 }, { 10587, 10, -4 }, { 11516, 10, -4 }, { -11653, 10, -4 }, { 3498, 10, -4 }, { -157, 10, -4 }, { 17337, 10, -4 }, { 6242, 10, -4 }, { 9481, 10, -4 }, { -15614, 10, -4 }, { 13916, 10, -4 }, { 20904, 10, -4 }, { -20507, 10, -4 }, { 2149, 10, -4 }, { 13358, 10, -4 }, { -1144, 10, -3 }, { 17949, 10, -4 }, { 20472, 10, -4 }, { -20735, 10, -4 }, { 5334, 10, -4 }, { -295, 10, -4 }, { -14499, 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 "00523D3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 471825, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40634, 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 { "10366900 7 17774436230508495752", "11370993 70 18342173332733787952", "12500047 106 18413386527822741608", "12553582 1 17403467762932393486", "12592029 89 18265906752524271401", "12788726 201 18045513163987785226", "13140716 1 18050007997491920106", "14081887 123 18055623160994881672", "14251751 93 18341611495197975755", "14251757 5 18192731126943749772", "15042514 8 18193843862797429315", "16752209 62 18411408518919691121", "167882 2 17832419800711755309", "20197701 30 18340199700761523877", "20554085 129 17913743069030501473", "20905425 154 17692546510962302775", "21033648 29 18272923921400644584", "21452121 199 17545028764084990296", "23184049 29 17978231891589859050", "23559900 14 18197774617088411056", "23728640 28 18339642355566753642", "3298306 158 18122627154251063044", "5265222 85 18191605081451254428", "532947 4 17979638935449681183", "5385378 56 18050294665649146401", "58807428 26 18267596718717446529", "59755656 215 18264492798115102901", "7097593 13 17329726820919027979", "9709674 26 18200597011759459022", "9862522 239 18262512590046709757" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45168, 10, -2 }, { 753, 10, -2 }, { 46, 10, -1 }, { 126, 10, -2 }, { 847, 10, -2 }, { 25, 10, -1 }, { 15, 10, -2 }, { -383, 10, -2 }, { -109, 10, -2 }, { -404, 10, -2 }, { -16, 10, -2 }, { -13, 10, -2 }, { 35, 10, -2 }, { 67, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 934135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2559, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 15, 19, 11, 9, 18, 22, 16, 20, 14, 5, 21, 3, 17, 2, 6, 10, 12, 7, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.2", "10 -0.01", "11 -0.01", "12 -0.29", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.42", "18 -0.15", "19 -0.15", "2 1.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.65", "5 -0.65", "6 -0.65", "7 -0.68", "8 0.24", "9 -0.16" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "6 10 13 14 18 19 22 rings", "6 11 15 16 20 21 23 rings" } } }, count { heavy-atom 23, 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 } } }