PC-Compounds ::= { { id { id cid 5284461 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 15, 13, 17, 14, 24, 16, 49, 20, 26, 21, 28, 24, 26, 28, 11, 12, 14, 18, 13, 15, 17, 19, 20, 16, 34, 16, 35, 36, 37, 38, 22, 39, 40, 41, 42, 21, 43, 44, 45, 46, 23, 47, 23, 48, 25, 27, 50, 51, 52, 29, 53, 54, 55, 30, 56, 57, 58, 31, 59, 60, 32, 33, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 19, bottom 17, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 10, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 13, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 12, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 19, bottom 23, below 47, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 345, 10, -2 }, { 17409, 10, -4 }, { 4009, 10, -3 }, { 37845, 10, -4 }, { -7734, 10, -4 }, { -27026, 10, -4 }, { 45018, 10, -4 }, { -13707, 10, -4 }, { -42091, 10, -4 }, { 19066, 10, -4 }, { 24548, 10, -4 }, { 5403, 10, -4 }, { 29039, 10, -4 }, { 30305, 10, -4 }, { 22519, 10, -4 }, { 37233, 10, -4 }, { 8381, 10, -4 }, { 17372, 10, -4 }, { -5223, 10, -4 }, { -667, 10, -4 }, { -1813, 10, -3 }, { -3831, 10, -4 }, { -15832, 10, -4 }, { 46712, 10, -4 }, { -27542, 10, -4 }, { -13892, 10, -4 }, { 5661, 10, -3 }, { -38758, 10, -4 }, { -20985, 10, -4 }, { -46849, 10, -4 }, { -60905, 10, -4 }, { -68607, 10, -4 }, { -60269, 10, -4 }, { 35078, 10, -4 }, { 25988, 10, -4 }, { 1568, 10, -3 }, { 23191, 10, -4 }, { 47512, 10, -4 }, { 12864, 10, -4 }, { 9559, 10, -4 }, { 26543, 10, -4 }, { 14985, 10, -4 }, { -874, 10, -4 }, { -7763, 10, -4 }, { -7612, 10, -4 }, { 6938, 10, -4 }, { -22328, 10, -4 }, { -2575, 10, -4 }, { 42564, 10, -4 }, { -35385, 10, -4 }, { -24779, 10, -4 }, { -31667, 10, -4 }, { 63956, 10, -4 }, { 61847, 10, -4 }, { 51401, 10, -4 }, { -24775, 10, -4 }, { -29538, 10, -4 }, { -14094, 10, -4 }, { -47426, 10, -4 }, { -41446, 10, -4 }, { -66347, 10, -4 }, { -78773, 10, -4 }, { -69388, 10, -4 }, { -63651, 10, -4 }, { -55924, 10, -4 }, { -70306, 10, -4 }, { -54256, 10, -4 } }, y { { -11897, 10, -4 }, { -24791, 10, -4 }, { 12388, 10, -4 }, { -12156, 10, -4 }, { 1611, 10, -3 }, { -3511, 10, -4 }, { 20681, 10, -4 }, { 32219, 10, -4 }, { -13137, 10, -4 }, { 138, 10, -4 }, { -1297, 10, -3 }, { -3602, 10, -4 }, { -20469, 10, -4 }, { 3669, 10, -4 }, { -19015, 10, -4 }, { -9768, 10, -4 }, { -14511, 10, -4 }, { 11051, 10, -4 }, { -9447, 10, -4 }, { 8985, 10, -4 }, { -14501, 10, -4 }, { -2172, 10, -3 }, { -21628, 10, -4 }, { 20368, 10, -4 }, { -29023, 10, -4 }, { 27694, 10, -4 }, { 2892, 10, -3 }, { -4112, 10, -4 }, { 34177, 10, -4 }, { 8382, 10, -4 }, { 5397, 10, -4 }, { 18453, 10, -4 }, { -2372, 10, -4 }, { -29313, 10, -4 }, { 8309, 10, -4 }, { -14261, 10, -4 }, { -29772, 10, -4 }, { -9802, 10, -4 }, { -9694, 10, -4 }, { 8605, 10, -4 }, { 12485, 10, -4 }, { 20726, 10, -4 }, { -18165, 10, -4 }, { -2394, 10, -4 }, { 6196, 10, -4 }, { 15441, 10, -4 }, { -21923, 10, -4 }, { -27277, 10, -4 }, { -4676, 10, -4 }, { -21989, 10, -4 }, { -3479, 10, -3 }, { -36031, 10, -4 }, { 22591, 10, -4 }, { 3533, 10, -3 }, { 35273, 10, -4 }, { 26594, 10, -4 }, { 39855, 10, -4 }, { 4084, 10, -3 }, { 14009, 10, -4 }, { 14716, 10, -4 }, { -72, 10, -3 }, { 16457, 10, -4 }, { 24019, 10, -4 }, { 24886, 10, -4 }, { -12297, 10, -4 }, { -3817, 10, -4 }, { 2919, 10, -4 } }, z { { -23096, 10, -4 }, { 6428, 10, -4 }, { -2484, 10, -4 }, { 2057, 10, -3 }, { -3048, 10, -4 }, { -1286, 10, -4 }, { 18508, 10, -4 }, { 12399, 10, -4 }, { -15859, 10, -4 }, { -7452, 10, -4 }, { -12786, 10, -4 }, { 44, 10, -4 }, { -719, 10, -4 }, { 3174, 10, -4 }, { -2647, 10, -3 }, { 6645, 10, -4 }, { 10916, 10, -4 }, { -18084, 10, -4 }, { -9844, 10, -4 }, { 682, 10, -3 }, { -3159, 10, -4 }, { 1597, 10, -3 }, { 9928, 10, -4 }, { 6394, 10, -4 }, { 15752, 10, -4 }, { 1033, 10, -4 }, { -92, 10, -3 }, { -8302, 10, -4 }, { -10468, 10, -4 }, { -5544, 10, -4 }, { -99, 10, -4 }, { 1963, 10, -4 }, { 13076, 10, -4 }, { -2979, 10, -4 }, { 12075, 10, -4 }, { -33371, 10, -4 }, { -2747, 10, -3 }, { 2797, 10, -4 }, { 19685, 10, -4 }, { -25329, 10, -4 }, { -23911, 10, -4 }, { -13563, 10, -4 }, { -14865, 10, -4 }, { -17829, 10, -4 }, { 1483, 10, -3 }, { 11286, 10, -4 }, { -10074, 10, -4 }, { 25238, 10, -4 }, { 24609, 10, -4 }, { 18681, 10, -4 }, { 24643, 10, -4 }, { 8423, 10, -4 }, { -5962, 10, -4 }, { 6229, 10, -4 }, { -8127, 10, -4 }, { -17371, 10, -4 }, { -6705, 10, -4 }, { -15704, 10, -4 }, { -14934, 10, -4 }, { 1598, 10, -4 }, { -7403, 10, -4 }, { 5512, 10, -4 }, { -7436, 10, -4 }, { 9314, 10, -4 }, { 11579, 10, -4 }, { 17216, 10, -4 }, { 20545, 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 "0050A26D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1016842, 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 { 50761, 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 { "10006869 2 18341323418587967240", "10906281 52 18337962306110322684", "11578080 2 18335989769523238610", "12107698 1 18271239414089426406", "12788726 201 18340217280089377901", "13140716 1 18187081784376383795", "14787075 74 18340194271780761725", "14790565 3 18266741286466934977", "15081414 286 18271815635360235049", "15324884 4 17840050729515779830", "16945 1 18261970552141476462", "17349148 13 17313669239558218993", "17980427 23 17751918262314725294", "19319366 153 18188479182778869307", "20600515 1 18040997396802585117", "20715895 44 18113888352061679141", "21033648 29 18125434457278387632", "21421861 104 18262224530800641274", "22149856 69 17968679137827414937", "23557571 272 18191319353945470466", "23559900 14 18334023787225449342", "34934 24 18342735260353111271", "350125 39 18409725124179608968", "3680242 22 18114181913144653177", "4093350 32 17846506906969054965", "4340502 62 18187082862428310265", "46194498 28 17916876716198375902", "469060 322 17677911045557456557", "5104073 3 17895187835459622371", "56638632 10 17193762308466559049", "57527573 199 18262234533790081144", "70251023 43 17702401549762746838", "7226269 152 18261668272364198545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6263, 10, -1 }, { 1203, 10, -2 }, { 366, 10, -2 }, { 185, 10, -2 }, { 1166, 10, -2 }, { 175, 10, -2 }, { 55, 10, -2 }, { 646, 10, -2 }, { -157, 10, -2 }, { -59, 10, -2 }, { -79, 10, -2 }, { -125, 10, -2 }, { -79, 10, -2 }, { 126, 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 { 1321338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3473, 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 "2010.07.16" }, value ivec { 1, 2, 5, 10, 15, 16, 8, 7, 14, 11, 13, 3, 6, 12, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.3", "10 0.09", "11 -0.04", "13 0.38", "14 0.28", "15 -0.05", "16 0.28", "17 0.42", "2 -0.56", "20 0.28", "21 0.42", "22 -0.29", "23 -0.28", "24 0.66", "25 0.14", "26 0.66", "27 0.06", "28 0.66", "29 0.06", "3 -0.43", "30 0.06", "36 0.1", "37 0.1", "4 -0.68", "48 0.15", "49 0.4", "5 -0.43", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 104, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 31 32 33 hydrophobe", "6 12 17 19 21 22 23 rings", "8 2 10 11 12 13 14 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }