PC-Compounds ::= { { id { id cid 20894969 }, 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 }, element { o, o, o, n, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 17, 25, 8, 10, 11, 9, 12, 17, 23, 42, 15, 25, 43, 12, 14, 11, 13, 17, 34, 35, 16, 15, 18, 19, 36, 21, 20, 37, 22, 38, 20, 39, 40, 24, 41, 24, 44, 26, 28, 45, 29, 27, 46, 30, 32, 31, 47, 33, 48, 49, 31, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 9096, 10, -4 }, { -1834, 10, -3 }, { 34595, 10, -4 }, { -127, 10, -4 }, { 2539, 10, -3 }, { -34873, 10, -4 }, { 26641, 10, -4 }, { 237, 10, -3 }, { 23218, 10, -4 }, { -13302, 10, -4 }, { 997, 10, -3 }, { 15179, 10, -4 }, { 34158, 10, -4 }, { -7454, 10, -4 }, { 35548, 10, -4 }, { 18008, 10, -4 }, { -2225, 10, -3 }, { 4314, 10, -3 }, { -4527, 10, -4 }, { 821, 10, -3 }, { 45957, 10, -4 }, { 5355, 10, -3 }, { -45983, 10, -4 }, { 54959, 10, -4 }, { 26643, 10, -4 }, { -44788, 10, -4 }, { -55745, 10, -4 }, { -57821, 10, -4 }, { 15146, 10, -4 }, { -6774, 10, -3 }, { -68778, 10, -4 }, { -54639, 10, -4 }, { 14591, 10, -4 }, { -12184, 10, -4 }, { -17892, 10, -4 }, { -1761, 10, -3 }, { 27932, 10, -4 }, { 42139, 10, -4 }, { -12224, 10, -4 }, { 10511, 10, -4 }, { 47772, 10, -4 }, { -36466, 10, -4 }, { 19251, 10, -4 }, { 60557, 10, -4 }, { 63069, 10, -4 }, { -35807, 10, -4 }, { -58737, 10, -4 }, { 5755, 10, -4 }, { 16291, 10, -4 }, { -76355, 10, -4 }, { -78115, 10, -4 }, { -50094, 10, -4 }, { -6445, 10, -3 }, { -48498, 10, -4 }, { 23796, 10, -4 }, { 6188, 10, -4 }, { 13331, 10, -4 } }, y { { -2117, 10, -4 }, { 31, 10, -3 }, { 38818, 10, -4 }, { -17167, 10, -4 }, { -17411, 10, -4 }, { -6836, 10, -4 }, { 17149, 10, -4 }, { -2576, 10, -3 }, { -9419, 10, -4 }, { -17083, 10, -4 }, { -9123, 10, -4 }, { -25768, 10, -4 }, { -403, 10, -4 }, { -3427, 10, -3 }, { 12375, 10, -4 }, { -34255, 10, -4 }, { -6787, 10, -4 }, { -4964, 10, -4 }, { -42673, 10, -4 }, { -42679, 10, -4 }, { 20624, 10, -4 }, { 3286, 10, -4 }, { 1262, 10, -4 }, { 16079, 10, -4 }, { 29653, 10, -4 }, { 10511, 10, -4 }, { 18487, 10, -4 }, { -237, 10, -4 }, { 30767, 10, -4 }, { 17099, 10, -4 }, { 7737, 10, -4 }, { 28495, 10, -4 }, { 44303, 10, -4 }, { -14035, 10, -4 }, { -27, 10, -1 }, { -34573, 10, -4 }, { -34299, 10, -4 }, { -14912, 10, -4 }, { -49179, 10, -4 }, { -49195, 10, -4 }, { 30636, 10, -4 }, { -13402, 10, -4 }, { 10727, 10, -4 }, { -252, 10, -4 }, { 22491, 10, -4 }, { 12101, 10, -4 }, { -7497, 10, -4 }, { 28992, 10, -4 }, { 22882, 10, -4 }, { 23253, 10, -4 }, { 6659, 10, -4 }, { 23967, 10, -4 }, { 32338, 10, -4 }, { 36966, 10, -4 }, { 46258, 10, -4 }, { 44689, 10, -4 }, { 52359, 10, -4 } }, z { { 22167, 10, -4 }, { -2689, 10, -4 }, { -10488, 10, -4 }, { 693, 10, -3 }, { -5129, 10, -4 }, { 12394, 10, -4 }, { -5925, 10, -4 }, { -4117, 10, -4 }, { 4822, 10, -4 }, { 13181, 10, -4 }, { 12153, 10, -4 }, { -9749, 10, -4 }, { 9116, 10, -4 }, { -9437, 10, -4 }, { 3733, 10, -4 }, { -20549, 10, -4 }, { 6521, 10, -4 }, { 18747, 10, -4 }, { -20194, 10, -4 }, { -25749, 10, -4 }, { 7998, 10, -4 }, { 2301, 10, -3 }, { 9035, 10, -4 }, { 17634, 10, -4 }, { -1228, 10, -3 }, { -1206, 10, -4 }, { -4508, 10, -4 }, { 16067, 10, -4 }, { -22182, 10, -4 }, { 2477, 10, -4 }, { 12763, 10, -4 }, { -15513, 10, -4 }, { -29033, 10, -4 }, { 23666, 10, -4 }, { 134, 10, -2 }, { -5633, 10, -4 }, { -25001, 10, -4 }, { 2301, 10, -3 }, { -24244, 10, -4 }, { -34124, 10, -4 }, { 4374, 10, -4 }, { 20007, 10, -4 }, { -8683, 10, -4 }, { 30516, 10, -4 }, { 20966, 10, -4 }, { -6992, 10, -4 }, { 24098, 10, -4 }, { -16813, 10, -4 }, { -29707, 10, -4 }, { 23, 10, -4 }, { 18204, 10, -4 }, { -24389, 10, -4 }, { -185, 10, -2 }, { -12293, 10, -4 }, { -34631, 10, -4 }, { -36032, 10, -4 }, { -21725, 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 "013ED4F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 108801, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55851, 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 { "10673678 19 18202005421751372979", "11093857 51 18198087857310427462", "11297750 10 17906453221709029782", "11513181 2 17842549653157755701", "12403259 118 18261954179609827355", "12422481 6 18187918482570360672", "12788726 201 17477490167101138190", "14294032 229 17985555691351225547", "14918310 93 18198623225591216518", "17980427 23 18261667181400229607", "19319366 153 17632286831520665511", "1979834 28 18412268302721724621", "20715895 44 18335415734317398153", "20775438 99 17255085997510928877", "21033648 29 18200295745805674888", "21716022 299 16843900645791112014", "22121540 332 18264768749489207870", "22149856 69 18057912237389444451", "23559900 14 18195265342559291271", "25223398 141 17985816258400720379", "394071 54 18263934250608850017", "46194498 28 18338530634122103031", "5081480 168 17839484205938143109", "5109719 28 18260845782654980745", "54728670 133 17534868989599663872", "6608658 132 17545331129830270663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 1389, 10, -2 }, { 57, 10, -1 }, { 263, 10, -2 }, { 221, 10, -1 }, { 152, 10, -2 }, { -98, 10, -2 }, { -1326, 10, -2 }, { 787, 10, -2 }, { -357, 10, -2 }, { -716, 10, -2 }, { -185, 10, -2 }, { -38, 10, -2 }, { 74, 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 { 1396344, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3461, 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 { 1, 88, 85, 119, 28, 143, 42, 146, 53, 109, 10, 144, 99, 64, 92, 54, 50, 98, 122, 104, 123, 120, 133, 57, 131, 106, 139, 61, 140, 97, 125, 91, 116, 89, 96, 36, 147, 101, 137, 132, 103, 112, 111, 130, 83, 29, 19, 70, 134, 115, 45, 127, 63, 67, 77, 142, 136, 48, 71, 128, 105, 76, 78, 26, 135, 100, 82, 118, 81, 110, 59, 74, 80, 114, 37, 84, 108, 93, 43, 17, 117, 18, 58, 141, 94, 124, 31, 86, 65, 49, 8, 44, 90, 52, 87, 33, 46, 62, 32, 95, 30, 145, 13, 126, 138, 21, 55, 72, 69, 60, 23, 9, 102, 66, 68, 35, 129, 27, 39, 75, 56, 73, 51, 20, 14, 79, 12, 5, 47, 41, 121, 15, 38, 2, 22, 40, 107, 7, 25, 16, 34, 113, 6, 4, 24, 11, 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 { "46", "1 -0.57", "10 0.36", "11 0.63", "12 0.18", "13 0.09", "14 -0.15", "15 0.12", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 0.57", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.06", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "50 0.15", "51 0.15", "6 -0.55", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 { 8, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 33 hydrophobe", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 13 15 18 21 22 24 rings", "6 23 26 27 28 30 31 rings", "6 4 5 8 9 11 12 rings", "6 8 12 14 16 19 20 rings" } } }, count { heavy-atom 33, 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 8 } } }