PC-Compounds ::= { { id { id cid 1349747 }, 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 }, element { s, s, o, o, o, n, n, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 17, 19, 8, 14, 18, 20, 18, 17, 19, 40, 19, 22, 43, 9, 11, 13, 10, 28, 29, 12, 15, 16, 30, 31, 14, 32, 33, 34, 35, 36, 17, 18, 37, 38, 39, 21, 41, 42, 44, 45, 46, 23, 24, 25, 47, 26, 48, 27, 49, 27, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 11, below 13, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -263, 10, -3 }, { -36946, 10, -4 }, { 31265, 10, -4 }, { 2441, 10, -3 }, { 10758, 10, -4 }, { -11869, 10, -4 }, { -29273, 10, -4 }, { 40433, 10, -4 }, { 33676, 10, -4 }, { 19709, 10, -4 }, { 45576, 10, -4 }, { 13194, 10, -4 }, { 52338, 10, -4 }, { 19283, 10, -4 }, { 11428, 10, -4 }, { 52409, 10, -4 }, { -1006, 10, -4 }, { 1523, 10, -3 }, { -25255, 10, -4 }, { 28627, 10, -4 }, { 3863, 10, -3 }, { -42333, 10, -4 }, { -44369, 10, -4 }, { -52715, 10, -4 }, { -5721, 10, -3 }, { -65556, 10, -4 }, { -67803, 10, -4 }, { 39717, 10, -4 }, { 33022, 10, -4 }, { 374, 10, -2 }, { 52628, 10, -4 }, { 49217, 10, -4 }, { 56275, 10, -4 }, { 60438, 10, -4 }, { 12517, 10, -4 }, { 21639, 10, -4 }, { 46214, 10, -4 }, { 62031, 10, -4 }, { 54552, 10, -4 }, { -9772, 10, -4 }, { 33276, 10, -4 }, { 19934, 10, -4 }, { -21904, 10, -4 }, { 3417, 10, -3 }, { 47284, 10, -4 }, { 42085, 10, -4 }, { -36179, 10, -4 }, { -51381, 10, -4 }, { -58958, 10, -4 }, { -73751, 10, -4 }, { -77788, 10, -4 } }, y { { -12239, 10, -4 }, { 20134, 10, -4 }, { -26094, 10, -4 }, { 25417, 10, -4 }, { 31599, 10, -4 }, { 12003, 10, -4 }, { -466, 10, -4 }, { -15787, 10, -4 }, { -1888, 10, -4 }, { -2225, 10, -4 }, { -18452, 10, -4 }, { -14222, 10, -4 }, { -16487, 10, -4 }, { -27601, 10, -4 }, { 8856, 10, -4 }, { -31928, 10, -4 }, { 4827, 10, -4 }, { 22733, 10, -4 }, { 9856, 10, -4 }, { 39031, 10, -4 }, { 39951, 10, -4 }, { -4205, 10, -4 }, { -8495, 10, -4 }, { -3477, 10, -4 }, { -12176, 10, -4 }, { -7159, 10, -4 }, { -11509, 10, -4 }, { 5689, 10, -4 }, { 936, 10, -4 }, { -18241, 10, -4 }, { -10623, 10, -4 }, { -13652, 10, -4 }, { -26654, 10, -4 }, { -9764, 10, -4 }, { -34045, 10, -4 }, { -32679, 10, -4 }, { -40066, 10, -4 }, { -32046, 10, -4 }, { -34224, 10, -4 }, { 21172, 10, -4 }, { 42375, 10, -4 }, { 45322, 10, -4 }, { -435, 10, -3 }, { 36459, 10, -4 }, { 33539, 10, -4 }, { 50238, 10, -4 }, { -9043, 10, -4 }, { -1584, 10, -4 }, { -15578, 10, -4 }, { -6956, 10, -4 }, { -14449, 10, -4 } }, z { { 8434, 10, -4 }, { 1617, 10, -3 }, { -765, 10, -3 }, { -6722, 10, -4 }, { 10627, 10, -4 }, { 1267, 10, -3 }, { 169, 10, -3 }, { -3358, 10, -4 }, { -4633, 10, -4 }, { 645, 10, -4 }, { 10879, 10, -4 }, { 2535, 10, -4 }, { -1302, 10, -3 }, { 171, 10, -4 }, { 4056, 10, -4 }, { 11777, 10, -4 }, { 8446, 10, -4 }, { 3202, 10, -4 }, { 9738, 10, -4 }, { -8127, 10, -4 }, { -19452, 10, -4 }, { -2388, 10, -4 }, { -15384, 10, -4 }, { 6727, 10, -4 }, { -19397, 10, -4 }, { 2714, 10, -4 }, { -10348, 10, -4 }, { 483, 10, -4 }, { -15225, 10, -4 }, { 18165, 10, -4 }, { 13933, 10, -4 }, { -23147, 10, -4 }, { -14047, 10, -4 }, { -10006, 10, -4 }, { -5534, 10, -4 }, { 9577, 10, -4 }, { 7897, 10, -4 }, { 6575, 10, -4 }, { 22276, 10, -4 }, { 16538, 10, -4 }, { 1212, 10, -4 }, { -1033, 10, -3 }, { -4156, 10, -4 }, { -28822, 10, -4 }, { -17473, 10, -4 }, { -20798, 10, -4 }, { -225, 10, -2 }, { 17317, 10, -4 }, { -29562, 10, -4 }, { 984, 10, -3 }, { -1345, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0014987300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1017347, 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 { 45763, 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 { "10693767 8 18059028241263888300", "10930396 42 18045470146650183122", "11315621 136 18269265923867368415", "11578080 2 17605565559444563038", "12166972 35 18334856091272198214", "12730499 353 18192440885833435689", "13009979 54 17917439670215038969", "13533116 47 18342459292036332593", "13540713 5 18271542926369792433", "13782708 43 17894350003958729139", "13968360 50 18191585457434922748", "14068700 675 18272647905152539928", "14347332 77 18343299241673819753", "14767858 380 18338813264244407358", "15250474 111 18131630106506107879", "15842332 3 17986977218188839001", "17349148 13 18340488872161718242", "17857418 61 18202560662280877539", "1813 80 18271244915546887102", "18222031 100 18343022151579273426", "20028762 73 17988639675053471974", "20554085 129 17914892287138135992", "20612939 158 18410294748433073837", "21033648 29 16443346511672728349", "2132832 1 18341613689837113321", "21709351 56 18337392643555287485", "23522609 53 17914644806985536425", "23559900 14 18339920514865381883", "23622692 118 18131067117723758041", "24771293 8 18342459219338491064", "249057 3 18269836411920826465", "25147074 1 18130241397297287121", "3004659 81 18343577443816956975", "312423 11 18272658952436380417", "397830 11 16773215328475192306", "4015057 19 18114473287604146056", "46194498 28 18187640332125015677", "463206 1 18059565941005004903", "6669772 16 17968652851894333634", "7471813 234 18343580724502097336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1477, 10, -2 }, { 428, 10, -2 }, { 159, 10, -2 }, { 1892, 10, -2 }, { 408, 10, -2 }, { 37, 10, -2 }, { -871, 10, -2 }, { 452, 10, -2 }, { -831, 10, -2 }, { 88, 10, -2 }, { 65, 10, -2 }, { 41, 10, -2 }, { -344, 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 { 1114754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3079, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 35, 41, 29, 33, 6, 15, 39, 40, 5, 50, 22, 20, 46, 51, 9, 55, 57, 26, 11, 31, 56, 47, 8, 48, 21, 36, 43, 53, 54, 59, 44, 24, 45, 13, 1, 52, 10, 34, 25, 42, 60, 38, 27, 30, 16, 37, 14, 17, 58, 32, 49, 3, 28, 18, 19, 12, 4, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.18", "12 -0.14", "14 0.46", "15 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.56", "4 -0.43", "40 0.37", "43 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.49", "7 -0.55", "8 0.28", "9 0.18" } }, { 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 { 88, 10, -1 } }, { 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 { "9", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 10 12 15 17 rings", "6 22 23 24 25 26 27 rings", "6 3 8 9 10 12 14 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }