PC-Compounds ::= { { id { id cid 56700244 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 7, 9, 10, 5, 10, 25, 5, 6, 11, 12, 13, 22, 23, 15, 16, 24, 9, 10, 14, 17, 18, 26, 19, 27, 34, 35, 36, 20, 37, 28, 29, 30, 31, 32, 33, 21, 38, 19, 39, 40, 21, 41, 42 }, order { single, single, double, single, single, single, single, single, double, 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, single, single, double, single, single, double, 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 }, conformers { { x { { -16426, 10, -4 }, { -256, 10, -4 }, { 7124, 10, -4 }, { 29334, 10, -4 }, { 21066, 10, -4 }, { 23785, 10, -4 }, { -22532, 10, -4 }, { -16159, 10, -4 }, { -22664, 10, -4 }, { -2529, 10, -4 }, { 4304, 10, -3 }, { 26503, 10, -4 }, { 1674, 10, -3 }, { -22707, 10, -4 }, { -2632, 10, -3 }, { -12947, 10, -4 }, { -35716, 10, -4 }, { 48478, 10, -4 }, { 4021, 10, -3 }, { -3576, 10, -3 }, { -42265, 10, -4 }, { 17028, 10, -4 }, { 3186, 10, -3 }, { -31664, 10, -4 }, { 3683, 10, -4 }, { 49621, 10, -4 }, { 20821, 10, -4 }, { -17485, 10, -4 }, { -31004, 10, -4 }, { -33267, 10, -4 }, { -3502, 10, -4 }, { -1726, 10, -3 }, { -10461, 10, -4 }, { 8288, 10, -4 }, { 12942, 10, -4 }, { 23665, 10, -4 }, { -1775, 10, -3 }, { -40915, 10, -4 }, { 59149, 10, -4 }, { 44457, 10, -4 }, { -40855, 10, -4 }, { -52418, 10, -4 } }, y { { -12661, 10, -4 }, { 17828, 10, -4 }, { 5266, 10, -4 }, { -2377, 10, -4 }, { 424, 10, -3 }, { -8592, 10, -4 }, { -21109, 10, -4 }, { 11316, 10, -4 }, { -853, 10, -4 }, { 11742, 10, -4 }, { -3282, 10, -4 }, { 9952, 10, -4 }, { -21825, 10, -4 }, { 23292, 10, -4 }, { -34323, 10, -4 }, { -23071, 10, -4 }, { -1047, 10, -4 }, { 243, 10, -3 }, { 9047, 10, -4 }, { 23098, 10, -4 }, { 10929, 10, -4 }, { -1643, 10, -4 }, { -10445, 10, -4 }, { -16551, 10, -4 }, { 933, 10, -4 }, { -8425, 10, -4 }, { 15179, 10, -4 }, { -39256, 10, -4 }, { -41104, 10, -4 }, { -32752, 10, -4 }, { -27451, 10, -4 }, { -29564, 10, -4 }, { -13431, 10, -4 }, { -20719, 10, -4 }, { -26103, 10, -4 }, { -29061, 10, -4 }, { 32847, 10, -4 }, { -10416, 10, -4 }, { 1717, 10, -4 }, { 13476, 10, -4 }, { 32421, 10, -4 }, { 1078, 10, -3 } }, z { { 848, 10, -4 }, { 15839, 10, -4 }, { -2555, 10, -4 }, { -9349, 10, -4 }, { -272, 10, -4 }, { -21754, 10, -4 }, { 10581, 10, -4 }, { 161, 10, -4 }, { -1878, 10, -4 }, { 5269, 10, -4 }, { -6922, 10, -4 }, { 11234, 10, -4 }, { -18934, 10, -4 }, { -2715, 10, -4 }, { 4071, 10, -4 }, { 22228, 10, -4 }, { -6794, 10, -4 }, { 4584, 10, -4 }, { 13662, 10, -4 }, { -7631, 10, -4 }, { -967, 10, -3 }, { -26882, 10, -4 }, { -28958, 10, -4 }, { 14646, 10, -4 }, { -11071, 10, -4 }, { -13877, 10, -4 }, { 18785, 10, -4 }, { -134, 10, -4 }, { 1127, 10, -3 }, { -424, 10, -3 }, { 18815, 10, -4 }, { 29907, 10, -4 }, { 26797, 10, -4 }, { -12085, 10, -4 }, { -28268, 10, -4 }, { -14493, 10, -4 }, { -1198, 10, -4 }, { -856, 10, -3 }, { 648, 10, -3 }, { 22625, 10, -4 }, { -9882, 10, -4 }, { -13524, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03612D5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700422, 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 { 35521, 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 17988645168817055884", "10906281 52 18343311369955173097", "11370993 70 18335698291393394822", "11582403 64 16688152727925757649", "11615757 297 15626220221748928272", "11640471 11 16877671162090577350", "12236239 1 16732980912169473597", "12363563 72 17901392504087216779", "12500047 106 18334289834288852412", "12714826 92 18189353405590201283", "12788726 201 17534087386601918779", "14251757 17 18271244920068545059", "15375358 24 18272928310819667044", "15463212 79 17603297163476286785", "15635459 17 17917716777352148350", "16752209 62 17895469349212331723", "200 152 16343695513198953308", "20279233 1 18202002114331188108", "20645476 183 17749107773155175609", "20645477 70 17274820212689356316", "21452121 199 17756429626979338981", "23526113 38 18131346393102037963", "23557571 272 18337116755771840334", "23558518 356 17843418292607119488", "23559900 14 18412260615289187040", "23598288 3 16878810277859729393", "2871803 45 17632293420237640732", "3380486 145 17844527923330474547", "4921388 177 18114188548499710683", "59755656 215 18338503206529574871", "81228 2 18262817262357661403", "9709674 26 18343302556750158638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41545, 10, -2 }, { 848, 10, -2 }, { 296, 10, -2 }, { 176, 10, -2 }, { 462, 10, -2 }, { 198, 10, -2 }, { 6, 10, -2 }, { -179, 10, -2 }, { 1, 10, 0 }, { -37, 10, -1 }, { -58, 10, -2 }, { 95, 10, -2 }, { 82, 10, -2 }, { 225, 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 { 874421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2347, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 10, 14, 38, 2, 20, 29, 27, 24, 4, 16, 26, 12, 30, 23, 28, 37, 18, 36, 22, 15, 13, 8, 6, 3, 32, 35, 34, 9, 11, 19, 25, 7, 17, 31, 21, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "10 0.54", "11 -0.15", "12 -0.15", "14 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "25 0.37", "26 0.15", "27 0.15", "3 -0.55", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.15", "41 0.15", "42 0.15", "5 0.12", "6 0.14", "7 0.28", "8 0.09", "9 0.08" } }, { 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "3 7 15 16 hydrophobe", "6 4 5 11 12 18 19 rings", "6 8 9 14 17 20 21 rings" } } }, count { heavy-atom 21, 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 2 } } }