PC-Compounds ::= { { id { id cid 3017 }, 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 }, element { s, p, o, o, o, n, n, 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, 2, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 2, 3, 4, 5, 12, 16, 17, 9, 12, 9, 13, 9, 10, 11, 20, 21, 22, 23, 24, 25, 26, 14, 14, 15, 27, 28, 29, 30, 18, 31, 32, 19, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 17791, 10, -4 }, { 19051, 10, -4 }, { 9111, 10, -4 }, { 15799, 10, -4 }, { 335, 10, -2 }, { -10343, 10, -4 }, { -31716, 10, -4 }, { -30548, 10, -4 }, { -23765, 10, -4 }, { -26337, 10, -4 }, { -28387, 10, -4 }, { -4528, 10, -4 }, { -25253, 10, -4 }, { -11553, 10, -4 }, { -33686, 10, -4 }, { 22552, 10, -4 }, { 3857, 10, -3 }, { 17693, 10, -4 }, { 5205, 10, -3 }, { -41361, 10, -4 }, { -15685, 10, -4 }, { -32036, 10, -4 }, { -2814, 10, -3 }, { -31644, 10, -4 }, { -34121, 10, -4 }, { -17828, 10, -4 }, { -6589, 10, -4 }, { -32395, 10, -4 }, { -44298, 10, -4 }, { -30942, 10, -4 }, { 20464, 10, -4 }, { 3333, 10, -3 }, { 39599, 10, -4 }, { 31603, 10, -4 }, { 22714, 10, -4 }, { 19564, 10, -4 }, { 6884, 10, -4 }, { 56258, 10, -4 }, { 51154, 10, -4 }, { 5906, 10, -3 } }, y { { 7984, 10, -4 }, { 1338, 10, -4 }, { -10792, 10, -4 }, { 12153, 10, -4 }, { -4298, 10, -4 }, { 1708, 10, -4 }, { -8454, 10, -4 }, { 14803, 10, -4 }, { 1851, 10, -4 }, { 25989, 10, -4 }, { 1943, 10, -3 }, { -10163, 10, -4 }, { -20014, 10, -4 }, { -21473, 10, -4 }, { -31695, 10, -4 }, { 24618, 10, -4 }, { -1637, 10, -3 }, { 3269, 10, -3 }, { -19305, 10, -4 }, { 13371, 10, -4 }, { 28356, 10, -4 }, { 35141, 10, -4 }, { 22988, 10, -4 }, { 11705, 10, -4 }, { 28531, 10, -4 }, { 21552, 10, -4 }, { -30862, 10, -4 }, { -39867, 10, -4 }, { -29001, 10, -4 }, { -3523, 10, -3 }, { 30108, 10, -4 }, { 22879, 10, -4 }, { -15349, 10, -4 }, { -24534, 10, -4 }, { 42394, 10, -4 }, { 27311, 10, -4 }, { 34325, 10, -4 }, { -28582, 10, -4 }, { -20205, 10, -4 }, { -11122, 10, -4 } }, z { { 23005, 10, -4 }, { 4713, 10, -4 }, { 599, 10, -4 }, { -7021, 10, -4 }, { -202, 10, -4 }, { 2345, 10, -4 }, { -2205, 10, -4 }, { 4184, 10, -4 }, { 1254, 10, -4 }, { -5535, 10, -4 }, { 18718, 10, -4 }, { -374, 10, -4 }, { -4785, 10, -4 }, { -4021, 10, -4 }, { -8656, 10, -4 }, { -7198, 10, -4 }, { 5229, 10, -4 }, { -19047, 10, -4 }, { -1003, 10, -4 }, { 2883, 10, -4 }, { -4543, 10, -4 }, { -3613, 10, -4 }, { -15916, 10, -4 }, { 25772, 10, -4 }, { 20776, 10, -4 }, { 20725, 10, -4 }, { -6141, 10, -4 }, { -1487, 10, -4 }, { -8827, 10, -4 }, { -18646, 10, -4 }, { 2026, 10, -4 }, { -7942, 10, -4 }, { 16073, 10, -4 }, { 3099, 10, -4 }, { -1949, 10, -3 }, { -28399, 10, -4 }, { -1843, 10, -3 }, { 2973, 10, -4 }, { -1188, 10, -3 }, { 945, 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 "00000BC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 228806, 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 { 15223, 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 { "10382601 240 17400096174849932857", "13009979 54 18341621420872710864", "14115302 16 18201726115221684129", "15099037 8 18338232777311956807", "15442244 35 18409449185209878094", "17492 89 18337670939908637094", "17804303 29 18273210872544617794", "20600515 1 18058174930030641172", "20671657 1 18335995241380301172", "21033648 29 18055054480996698177", "21501502 16 18340212993395044295", "21524375 3 18270681940282565283", "23557571 272 17986669483496710769", "23558518 356 18337112366494728883", "23559900 14 18340473581962079858", "23598288 3 18059571421119056615", "23598291 2 18335706061300437038", "312423 11 18264218056871632779", "350125 39 18341898484965552659", "394222 165 16667658071760099536", "4175511 71 18186806838023944492", "4409770 3 17610886899554761436", "53777708 50 18339369676735266660", "633830 44 16950854622055482444", "6992083 37 18337395928762059816", "7164475 11 18339072821538834519", "7364860 26 18193272116924513132", "7615 1 18337957899346906213", "7832392 63 18334854983392136332", "81228 2 18268985561334101755", "9981440 41 17541663154977618768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37114, 10, -2 }, { 761, 10, -2 }, { 387, 10, -2 }, { 152, 10, -2 }, { 535, 10, -2 }, { 61, 10, -2 }, { 59, 10, -2 }, { -361, 10, -2 }, { 7, 10, -2 }, { -121, 10, -2 }, { -18, 10, -1 }, { 4, 10, -1 }, { 135, 10, -2 }, { -192, 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 { 70784, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2321, 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, 15, 90, 71, 28, 16, 72, 20, 13, 56, 50, 110, 26, 6, 40, 37, 98, 63, 25, 47, 67, 84, 42, 22, 92, 54, 2, 24, 100, 9, 18, 27, 88, 4, 66, 68, 69, 32, 3, 111, 97, 61, 10, 104, 49, 99, 46, 108, 44, 23, 83, 75, 21, 17, 81, 35, 73, 5, 79, 64, 8, 36, 55, 48, 95, 43, 94, 62, 58, 107, 41, 86, 102, 38, 19, 105, 14, 106, 74, 53, 34, 101, 78, 103, 39, 59, 31, 77, 82, 33, 52, 65, 93, 96, 80, 85, 29, 11, 57, 76, 7, 89, 87, 12, 51, 45, 91, 30, 109, 70, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "12 0.39", "13 0.17", "14 -0.15", "15 0.14", "16 0.28", "17 0.28", "2 1.49", "27 0.15", "3 -0.35", "4 -0.55", "5 -0.55", "6 -0.62", "7 -0.62", "8 0.14", "9 0.48" } }, { 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 { 7, 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 { "3", "3 6 7 9 cation", "3 8 10 11 hydrophobe", "6 6 7 9 12 13 14 rings" } } }, count { heavy-atom 19, 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 3 } } }