PC-Compounds ::= { { id { id cid 24893807 }, 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 }, element { o, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 27, 16, 55, 19, 56, 23, 29, 25, 63, 10, 21, 26, 8, 9, 10, 16, 12, 17, 30, 14, 15, 31, 11, 32, 13, 14, 33, 13, 19, 34, 20, 35, 36, 21, 22, 25, 24, 37, 18, 38, 39, 19, 23, 40, 41, 23, 42, 43, 44, 45, 24, 46, 47, 48, 49, 50, 51, 52, 28, 53, 54, 57, 58, 59, 60, 61, 62, 64, 65, 66 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 17, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 7, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 13, bottom 19, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 22, bottom 21, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 24, bottom 7, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 17, top 19, bottom 23, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 12, bottom 18, below 41, parity any, type tetrahedral }, tetrahedral { center 23, above 4, top 20, bottom 18, below 48, parity counterclockwise, 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 }, conformers { { x { { -17801, 10, -4 }, { 7601, 10, -4 }, { -29934, 10, -4 }, { -44945, 10, -4 }, { 41783, 10, -4 }, { 1675, 10, -3 }, { 7435, 10, -4 }, { -619, 10, -3 }, { 1674, 10, -3 }, { 4602, 10, -4 }, { -282, 10, -4 }, { -14855, 10, -4 }, { -14602, 10, -4 }, { 9588, 10, -4 }, { 30594, 10, -4 }, { 14512, 10, -4 }, { -1632, 10, -3 }, { -29863, 10, -4 }, { -28986, 10, -4 }, { -25492, 10, -4 }, { 28407, 10, -4 }, { 37152, 10, -4 }, { -31105, 10, -4 }, { 29084, 10, -4 }, { 40298, 10, -4 }, { 14038, 10, -4 }, { -17609, 10, -4 }, { 25899, 10, -4 }, { -465, 10, -2 }, { -3495, 10, -4 }, { 17815, 10, -4 }, { -3201, 10, -4 }, { 447, 10, -4 }, { -11528, 10, -4 }, { 16261, 10, -4 }, { 4778, 10, -4 }, { 1414, 10, -3 }, { -13609, 10, -4 }, { -17169, 10, -4 }, { -38034, 10, -4 }, { -36791, 10, -4 }, { -218, 10, -2 }, { -34107, 10, -4 }, { 27489, 10, -4 }, { 37546, 10, -4 }, { 38483, 10, -4 }, { 47191, 10, -4 }, { -25921, 10, -4 }, { 29836, 10, -4 }, { 33551, 10, -4 }, { 36745, 10, -4 }, { 50131, 10, -4 }, { 5495, 10, -4 }, { 11421, 10, -4 }, { 11757, 10, -4 }, { -28295, 10, -4 }, { -24104, 10, -4 }, { -21103, 10, -4 }, { -7586, 10, -4 }, { 34262, 10, -4 }, { 29438, 10, -4 }, { 22936, 10, -4 }, { 48016, 10, -4 }, { -57207, 10, -4 }, { -42298, 10, -4 }, { -41956, 10, -4 } }, y { { -1332, 10, -4 }, { -2538, 10, -4 }, { -31062, 10, -4 }, { 9907, 10, -4 }, { -21008, 10, -4 }, { 16519, 10, -4 }, { -651, 10, -3 }, { -14651, 10, -4 }, { -1016, 10, -3 }, { 8219, 10, -4 }, { 6212, 10, -4 }, { -13823, 10, -4 }, { 314, 10, -4 }, { -4155, 10, -4 }, { -321, 10, -3 }, { -8973, 10, -4 }, { -11157, 10, -4 }, { -8614, 10, -4 }, { -17332, 10, -4 }, { 976, 10, -3 }, { 1224, 10, -3 }, { -8102, 10, -4 }, { 624, 10, -3 }, { -4677, 10, -4 }, { -6987, 10, -4 }, { 30744, 10, -4 }, { 11126, 10, -4 }, { 39196, 10, -4 }, { 23814, 10, -4 }, { -25236, 10, -4 }, { -21025, 10, -4 }, { 12444, 10, -4 }, { 15651, 10, -4 }, { -21429, 10, -4 }, { 746, 10, -4 }, { -12046, 10, -4 }, { -19767, 10, -4 }, { -2579, 10, -4 }, { -19742, 10, -4 }, { -1167, 10, -3 }, { -15172, 10, -4 }, { 20095, 10, -4 }, { 10006, 10, -4 }, { 15941, 10, -4 }, { 16782, 10, -4 }, { -18996, 10, -4 }, { -38, 10, -2 }, { 12218, 10, -4 }, { 6024, 10, -4 }, { -9562, 10, -4 }, { -3881, 10, -4 }, { -2406, 10, -4 }, { 33661, 10, -4 }, { 33148, 10, -4 }, { -5319, 10, -4 }, { -36273, 10, -4 }, { 10129, 10, -4 }, { 19917, 10, -4 }, { 13057, 10, -4 }, { 3855, 10, -3 }, { 36377, 10, -4 }, { 49735, 10, -4 }, { -23285, 10, -4 }, { 26041, 10, -4 }, { 26698, 10, -4 }, { 29716, 10, -4 } }, z { { 26748, 10, -4 }, { -3089, 10, -3 }, { -1758, 10, -4 }, { -7019, 10, -4 }, { 15286, 10, -4 }, { -4052, 10, -4 }, { -6446, 10, -4 }, { -6276, 10, -4 }, { 5674, 10, -4 }, { -257, 10, -3 }, { 12074, 10, -4 }, { 6571, 10, -4 }, { 12769, 10, -4 }, { 18006, 10, -4 }, { 3939, 10, -4 }, { -20209, 10, -4 }, { -17482, 10, -4 }, { -10625, 10, -4 }, { 1818, 10, -4 }, { 7136, 10, -4 }, { 3864, 10, -4 }, { -9128, 10, -4 }, { -6738, 10, -4 }, { -21422, 10, -4 }, { 1535, 10, -3 }, { -2223, 10, -4 }, { 33413, 10, -4 }, { -6547, 10, -4 }, { -9266, 10, -4 }, { -7611, 10, -4 }, { 6627, 10, -4 }, { -8949, 10, -4 }, { 17536, 10, -4 }, { 13738, 10, -4 }, { 25136, 10, -4 }, { 23863, 10, -4 }, { -22197, 10, -4 }, { -23623, 10, -4 }, { -24267, 10, -4 }, { -17257, 10, -4 }, { 9184, 10, -4 }, { 6743, 10, -4 }, { 13975, 10, -4 }, { 14159, 10, -4 }, { -157, 10, -4 }, { -8906, 10, -4 }, { -10213, 10, -4 }, { -14342, 10, -4 }, { -23699, 10, -4 }, { -30186, 10, -4 }, { 25208, 10, -4 }, { 1378, 10, -3 }, { -8456, 10, -4 }, { 8146, 10, -4 }, { -3923, 10, -3 }, { 6286, 10, -4 }, { 42179, 10, -4 }, { 27973, 10, -4 }, { 37385, 10, -4 }, { 482, 10, -4 }, { -16523, 10, -4 }, { -6979, 10, -4 }, { 22392, 10, -4 }, { -9434, 10, -4 }, { -18953, 10, -4 }, { -1256, 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 "017BD96F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1538972, 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 { 67504, 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 { "10165383 225 15213870268509478329", "10863032 1 18263351659036143911", "10906281 52 17060617806851752681", "10948715 1 18334850649928429277", "11578080 2 17314250992921128108", "12011746 2 16271913927150491186", "12156800 1 16536213101426068715", "12788726 201 17608076582294079264", "13009979 54 18060142076349262770", "13134695 92 18114175303290223964", "13224815 77 16916796205259818086", "133893 2 18193013718654609816", "13583140 156 18041857180493407073", "14223421 5 18048042053505808343", "14787075 74 7997101609132227323", "15163728 17 17462302531598717484", "15219462 58 17678476348392670811", "15238133 3 18042686104807732044", "15295992 7 17821733823210702777", "16945 1 18269856232244818394", "17349148 13 17846219925511922515", "17980427 23 17846495920348169592", "18981168 100 18056509285414447501", "19930381 70 17253425116614631325", "20600515 1 18270105834543629560", "20691752 17 17911817772609233427", "20715895 44 18129090131445637953", "21033648 29 16588286273298105413", "22907989 373 17560256819862796457", "23419403 2 16038884875404577043", "23559900 14 17988648471799868014", "2748010 2 16844750636993292230", "3286 77 17968646237381251966", "3380486 77 18267582403543787666", "3797600 57 17552365788029074654", "394222 165 17836355318020982016", "484985 159 17467884413131310306", "9981440 41 17538836288659598248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56248, 10, -2 }, { 7, 10, 0 }, { 285, 10, -2 }, { 249, 10, -2 }, { 144, 10, -2 }, { 209, 10, -2 }, { -71, 10, -2 }, { 39, 10, -2 }, { 56, 10, -2 }, { -2, 10, -1 }, { 74, 10, -2 }, { -1, 10, -1 }, { 4, 10, -2 }, { -52, 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 { 123855, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2992, 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 "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.56", "10 0.27", "13 0.28", "16 0.28", "19 0.28", "2 -0.68", "21 0.27", "23 0.28", "25 0.28", "26 0.27", "27 0.28", "29 0.28", "3 -0.68", "4 -0.56", "5 -0.68", "55 0.4", "56 0.4", "6 -0.81", "63 0.4" } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 cation", "6 7 9 15 16 22 24 rings", "8 6 7 9 10 11 14 15 21 rings", "8 7 8 9 10 11 12 13 14 rings", "8 8 12 13 17 18 19 20 23 rings" } } }, count { heavy-atom 29, atom-chiral 12, atom-chiral-def 8, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }