PC-Compounds ::= { { id { id cid 44142637 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 14, 30, 25, 33, 26, 34, 7, 8, 15, 22, 32, 49, 7, 9, 10, 13, 9, 12, 14, 11, 35, 16, 17, 18, 19, 16, 36, 21, 37, 38, 39, 40, 20, 23, 26, 41, 25, 42, 22, 43, 29, 44, 24, 27, 45, 27, 31, 28, 28, 46, 47, 30, 48, 50, 32, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -18561, 10, -4 }, { -63356, 10, -4 }, { -58086, 10, -4 }, { -13812, 10, -4 }, { 65663, 10, -4 }, { 342, 10, -3 }, { -66, 10, -4 }, { -19121, 10, -4 }, { -8704, 10, -4 }, { 17067, 10, -4 }, { 26697, 10, -4 }, { -33399, 10, -4 }, { 9451, 10, -4 }, { -10152, 10, -4 }, { -2145, 10, -3 }, { 22925, 10, -4 }, { 40739, 10, -4 }, { -38936, 10, -4 }, { -41605, 10, -4 }, { 45038, 10, -4 }, { -4958, 10, -4 }, { 58692, 10, -4 }, { 49755, 10, -4 }, { 67953, 10, -4 }, { -55347, 10, -4 }, { -52678, 10, -4 }, { 63385, 10, -4 }, { -60884, 10, -4 }, { -7924, 10, -4 }, { -1527, 10, -3 }, { 80706, 10, -4 }, { 78973, 10, -4 }, { -57035, 10, -4 }, { -4912, 10, -3 }, { 19679, 10, -4 }, { 6653, 10, -4 }, { -30462, 10, -4 }, { -23948, 10, -4 }, { -15508, 10, -4 }, { 30192, 10, -4 }, { -32168, 10, -4 }, { -36832, 10, -4 }, { 38411, 10, -4 }, { 694, 10, -4 }, { 46626, 10, -4 }, { 70298, 10, -4 }, { -71593, 10, -4 }, { -4833, 10, -4 }, { 61542, 10, -4 }, { -18863, 10, -4 }, { 90141, 10, -4 }, { 86019, 10, -4 }, { -64893, 10, -4 }, { -52337, 10, -4 }, { -50039, 10, -4 }, { -55112, 10, -4 }, { -41864, 10, -4 }, { -44295, 10, -4 } }, y { { -20631, 10, -4 }, { 16691, 10, -4 }, { -18535, 10, -4 }, { 1827, 10, -3 }, { -19233, 10, -4 }, { 4991, 10, -4 }, { 17801, 10, -4 }, { 6234, 10, -4 }, { -2195, 10, -4 }, { 1817, 10, -4 }, { 11553, 10, -4 }, { 3791, 10, -4 }, { 27635, 10, -4 }, { -16133, 10, -4 }, { 29895, 10, -4 }, { 24257, 10, -4 }, { 8372, 10, -4 }, { -6307, 10, -4 }, { 11524, 10, -4 }, { -4786, 10, -4 }, { -27049, 10, -4 }, { -7429, 10, -4 }, { 18455, 10, -4 }, { 2471, 10, -4 }, { 9161, 10, -4 }, { -8669, 10, -4 }, { 15663, 10, -4 }, { -936, 10, -4 }, { -39266, 10, -4 }, { -37224, 10, -4 }, { -3804, 10, -4 }, { -17142, 10, -4 }, { 26832, 10, -4 }, { -26077, 10, -4 }, { -8046, 10, -4 }, { 3755, 10, -3 }, { 26769, 10, -4 }, { 35669, 10, -4 }, { 35983, 10, -4 }, { 31902, 10, -4 }, { -11987, 10, -4 }, { 1913, 10, -3 }, { -12859, 10, -4 }, { -26428, 10, -4 }, { 28691, 10, -4 }, { 23598, 10, -4 }, { -2783, 10, -4 }, { -49056, 10, -4 }, { -28148, 10, -4 }, { -44682, 10, -4 }, { 921, 10, -4 }, { -2532, 10, -3 }, { 31861, 10, -4 }, { 34441, 10, -4 }, { 22552, 10, -4 }, { -33501, 10, -4 }, { -31615, 10, -4 }, { -19792, 10, -4 } }, z { { 19838, 10, -4 }, { 14871, 10, -4 }, { -16901, 10, -4 }, { -5839, 10, -4 }, { -245, 10, -3 }, { -895, 10, -4 }, { -5229, 10, -4 }, { -2047, 10, -4 }, { 1075, 10, -4 }, { 6, 10, -2 }, { -229, 10, -3 }, { -1708, 10, -4 }, { -8154, 10, -4 }, { 5617, 10, -4 }, { -992, 10, -3 }, { -6597, 10, -4 }, { -786, 10, -4 }, { -9578, 10, -4 }, { 6503, 10, -4 }, { -2728, 10, -4 }, { -989, 10, -4 }, { -1179, 10, -4 }, { 2567, 10, -4 }, { 2176, 10, -4 }, { 6844, 10, -4 }, { -9238, 10, -4 }, { 4083, 10, -4 }, { -1028, 10, -4 }, { 5714, 10, -4 }, { 17186, 10, -4 }, { 2875, 10, -4 }, { -18, 10, -4 }, { 22669, 10, -4 }, { -25046, 10, -4 }, { 4308, 10, -4 }, { -11543, 10, -4 }, { -15246, 10, -4 }, { -986, 10, -4 }, { -16773, 10, -4 }, { -9239, 10, -4 }, { -15883, 10, -4 }, { 12598, 10, -4 }, { -5658, 10, -4 }, { -10208, 10, -4 }, { 4474, 10, -4 }, { 6776, 10, -4 }, { -758, 10, -4 }, { 2291, 10, -4 }, { -4833, 10, -4 }, { 24135, 10, -4 }, { 5239, 10, -4 }, { -561, 10, -4 }, { 28401, 10, -4 }, { 16344, 10, -4 }, { 29929, 10, -4 }, { -3042, 10, -3 }, { -18989, 10, -4 }, { -32608, 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 "02A1902D00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1082632, 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 { 56007, 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 { "10119406 146 18260552191048370754", "10906281 52 18339096959286803556", "11007060 377 18113892797278678505", "11135926 11 18335697205642147895", "11443803 9 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"23569917 315 18336271231995576387", "23569943 247 18264764359880507826", "23576562 1 17023744679313030663", "3178227 256 18114478789811082689", "335352 9 18334015008021652180", "3383291 50 18261392299056407266", "340366 18 17531531004660221388", "3504750 166 18201434753499432949", "4015057 19 18268142243914987000", "404807 14 16766227747381602398", "4073 2 18263082283799918896", "4408954 64 15144946514744714825", "444769 64 18408608058683150627", "6138700 20 18335417958835916647", "6376802 137 17917714647074795649", "70251023 43 17254278337395446027", "9896288 288 18201168685419323307", "99344 41 18059856134490883742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68185, 10, -2 }, { 1951, 10, -2 }, { 392, 10, -2 }, { 149, 10, -2 }, { 2564, 10, -2 }, { 204, 10, -2 }, { -11, 10, -2 }, { 11, 10, -1 }, { -69, 10, -2 }, { -255, 10, -2 }, { -57, 10, -2 }, { -336, 10, -2 }, { 53, 10, -2 }, { -216, 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 { 1533375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3662, 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 { 9, 14, 5, 4, 12, 16, 8, 13, 11, 15, 2, 6, 10, 1, 7, 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 { "44", "1 -0.08", "10 -0.15", "12 0.05", "13 -0.15", "14 0.04", "15 0.26", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.11", "31 -0.15", "32 -0.3", "33 0.28", "34 0.28", "35 0.15", "36 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.27", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "7 -0.15", "8 -0.2" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "5 1 14 21 29 30 rings", "5 4 6 7 8 9 rings", "5 5 22 24 31 32 rings", "6 12 18 19 25 26 28 rings", "6 17 20 22 23 24 27 rings", "6 6 7 10 11 13 16 rings" } } }, count { heavy-atom 34, 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 } } }