PC-Compounds ::= { { id { id cid 70679367 }, 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 }, element { 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, 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, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 22, 22, 23, 24, 24 }, aid2 { 14, 16, 24, 54, 21, 25, 55, 25, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 46, 17, 19, 18, 47, 21, 22, 23, 48, 21, 24, 49, 50, 23, 51, 53, 25, 52 }, order { single, single, single, single, double, 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, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 24, above 2, top 20, bottom 25, below 52, parity any, 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 }, conformers { { x { { 3645, 10, -4 }, { -69459, 10, -4 }, { -4365, 10, -3 }, { -66088, 10, -4 }, { -83073, 10, -4 }, { 52007, 10, -4 }, { 67169, 10, -4 }, { 44352, 10, -4 }, { 7488, 10, -3 }, { 29255, 10, -4 }, { 89988, 10, -4 }, { 21597, 10, -4 }, { 97733, 10, -4 }, { 6557, 10, -4 }, { 112751, 10, -4 }, { -7457, 10, -4 }, { -18362, 10, -4 }, { -29653, 10, -4 }, { -7843, 10, -4 }, { -50156, 10, -4 }, { -41022, 10, -4 }, { -3004, 10, -3 }, { -19136, 10, -4 }, { -62321, 10, -4 }, { -71676, 10, -4 }, { 48429, 10, -4 }, { 49793, 10, -4 }, { 69432, 10, -4 }, { 70658, 10, -4 }, { 4772, 10, -3 }, { 46624, 10, -4 }, { 72353, 10, -4 }, { 71805, 10, -4 }, { 25868, 10, -4 }, { 27104, 10, -4 }, { 92556, 10, -4 }, { 92972, 10, -4 }, { 23699, 10, -4 }, { 25145, 10, -4 }, { 9507, 10, -3 }, { 94979, 10, -4 }, { 1561, 10, -4 }, { 3224, 10, -4 }, { 115803, 10, -4 }, { 115871, 10, -4 }, { 118094, 10, -4 }, { -18378, 10, -4 }, { 626, 10, -4 }, { -44414, 10, -4 }, { -53198, 10, -4 }, { -38603, 10, -4 }, { -59675, 10, -4 }, { -19427, 10, -4 }, { -76634, 10, -4 }, { -72229, 10, -4 } }, y { { 17917, 10, -4 }, { 5637, 10, -4 }, { 17332, 10, -4 }, { -29994, 10, -4 }, { -15915, 10, -4 }, { 842, 10, -4 }, { 2391, 10, -4 }, { 13986, 10, -4 }, { -10605, 10, -4 }, { 11805, 10, -4 }, { -8324, 10, -4 }, { 24997, 10, -4 }, { -21204, 10, -4 }, { 23122, 10, -4 }, { -18902, 10, -4 }, { 9945, 10, -4 }, { 11967, 10, -4 }, { 3851, 10, -4 }, { -193, 10, -4 }, { -5691, 10, -4 }, { 5957, 10, -4 }, { -6286, 10, -4 }, { -8307, 10, -4 }, { -6647, 10, -4 }, { -17679, 10, -4 }, { -6433, 10, -4 }, { -3353, 10, -4 }, { 6153, 10, -4 }, { 10007, 10, -4 }, { 21163, 10, -4 }, { 18324, 10, -4 }, { -14555, 10, -4 }, { -18124, 10, -4 }, { 4771, 10, -4 }, { 7227, 10, -4 }, { -4556, 10, -4 }, { -632, 10, -4 }, { 29528, 10, -4 }, { 31946, 10, -4 }, { -25092, 10, -4 }, { -28863, 10, -4 }, { 3281, 10, -3 }, { 16399, 10, -4 }, { -15293, 10, -4 }, { -11533, 10, -4 }, { -28241, 10, -4 }, { 19962, 10, -4 }, { -1818, 10, -4 }, { -15022, 10, -4 }, { -3832, 10, -4 }, { -12832, 10, -4 }, { -8284, 10, -4 }, { -16205, 10, -4 }, { 524, 10, -3 }, { -37087, 10, -4 } }, z { { -9377, 10, -4 }, { 1396, 10, -4 }, { 10102, 10, -4 }, { 402, 10, -3 }, { 9301, 10, -4 }, { 3308, 10, -4 }, { 4803, 10, -4 }, { 4991, 10, -4 }, { 2388, 10, -4 }, { 3705, 10, -4 }, { 3289, 10, -4 }, { 5089, 10, -4 }, { 505, 10, -4 }, { 3513, 10, -4 }, { 1061, 10, -4 }, { -1047, 10, -3 }, { -201, 10, -3 }, { -3123, 10, -4 }, { -20044, 10, -4 }, { 9831, 10, -4 }, { 5699, 10, -4 }, { -12698, 10, -4 }, { -21159, 10, -4 }, { 684, 10, -4 }, { 5195, 10, -4 }, { 107, 10, -2 }, { -6585, 10, -4 }, { 14856, 10, -4 }, { -2283, 10, -4 }, { -2586, 10, -4 }, { 14803, 10, -4 }, { -7526, 10, -4 }, { 9753, 10, -4 }, { 11408, 10, -4 }, { -6023, 10, -4 }, { 13264, 10, -4 }, { -3939, 10, -4 }, { 14845, 10, -4 }, { -2622, 10, -4 }, { -9393, 10, -4 }, { 7849, 10, -4 }, { 4656, 10, -4 }, { 11528, 10, -4 }, { 10935, 10, -4 }, { -6409, 10, -4 }, { -944, 10, -4 }, { 5347, 10, -4 }, { -26655, 10, -4 }, { 9979, 10, -4 }, { 20215, 10, -4 }, { -1386, 10, -3 }, { -9794, 10, -4 }, { -28609, 10, -4 }, { -5158, 10, -4 }, { 6883, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367B4700000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395657, 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 { 4574, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17703513306489768553", "10429389 143 9655577409566771470", "11387372 6 18335421313279760479", "12539745 222 18201158758790573240", "12838862 33 7853571289241033862", "13627175 4 18261096467006118354", "13673619 4 17967247615847088380", "13726171 33 10302722457823396279", "14251764 18 17917711356945600204", "14931854 50 12396293738944594012", "16994733 274 11887690472031193991", "1754911 235 12901550135661325034", "17899979 19 8430313550237782694", "18643901 69 17530964687289155958", "195137 95 11671784858516268290", "21033648 29 13614245923095903444", "21130990 3 18333735744748000906", "21267235 1 18410854352971150344", "21298829 104 9943531825284784042", "21365058 113 17603866736713099092", "21403212 168 17489587840254200341", "21585481 151 18410011052441729178", "23559900 14 12973887069744824269", "23569917 315 17970635306500869475", "5104073 3 17630915780103572811", "5283384 27 9871750200481239592", "54039377 194 18408605851728960028", "5937810 71 11242235339310157775", "6327066 14 8502368941447818904", "636775 8 18335141965234364814", "6691757 9 15985095314890718445", "999808 66 18407761435119789282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 3241, 10, -2 }, { 253, 10, -2 }, { 129, 10, -2 }, { 6878, 10, -2 }, { 14, 10, -2 }, { 71, 10, -2 }, { 3126, 10, -2 }, { -1017, 10, -2 }, { 11, 10, -2 }, { -5, 10, -1 }, { -151, 10, -2 }, { 16, 10, -2 }, { 79, 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 { 961292, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 17, 107, 40, 44, 29, 15, 130, 4, 16, 7, 85, 68, 88, 5, 73, 102, 24, 87, 69, 117, 60, 30, 26, 135, 92, 114, 20, 123, 113, 131, 108, 96, 50, 128, 71, 133, 86, 42, 25, 94, 80, 67, 48, 106, 13, 65, 95, 93, 54, 74, 34, 18, 76, 132, 78, 137, 53, 126, 32, 75, 12, 84, 55, 52, 19, 66, 63, 120, 129, 89, 125, 49, 62, 90, 122, 97, 31, 110, 121, 91, 46, 115, 22, 109, 28, 57, 103, 134, 59, 127, 51, 38, 104, 8, 9, 61, 79, 111, 81, 23, 10, 1, 82, 58, 64, 47, 112, 98, 124, 83, 14, 41, 3, 33, 36, 11, 72, 99, 37, 45, 39, 136, 43, 100, 27, 119, 56, 2, 116, 21, 77, 118, 6, 105, 70, 101, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "14 0.28", "16 0.08", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.68", "20 0.06", "21 0.42", "22 -0.15", "23 -0.15", "24 0.34", "25 0.66", "3 -0.57", "4 -0.65", "47 0.15", "48 0.15", "5 -0.57", "51 0.15", "53 0.15", "54 0.4", "55 0.5" } }, { 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 { 14, 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 { "9", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "6 16 17 18 19 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }