PC-Compounds ::= { { id { id cid 8072813 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 19, 11, 15, 20, 22, 20, 21, 25, 28, 24, 19, 21, 39, 10, 21, 42, 24, 46, 12, 16, 17, 13, 29, 30, 14, 18, 15, 31, 32, 33, 34, 35, 36, 37, 38, 19, 20, 23, 40, 41, 43, 44, 45, 25, 26, 27, 47, 28, 48, 49 }, order { single, single, single, single, single, single, double, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -119, 10, -2 }, { -50327, 10, -4 }, { -13387, 10, -4 }, { -36119, 10, -4 }, { 15266, 10, -4 }, { 62015, 10, -4 }, { 40446, 10, -4 }, { 1563, 10, -4 }, { 24477, 10, -4 }, { 37226, 10, -4 }, { -56567, 10, -4 }, { -48335, 10, -4 }, { -33719, 10, -4 }, { -28789, 10, -4 }, { -37175, 10, -4 }, { -58466, 10, -4 }, { -70417, 10, -4 }, { -23319, 10, -4 }, { -10931, 10, -4 }, { -25111, 10, -4 }, { 13807, 10, -4 }, { -14446, 10, -4 }, { -625, 10, -4 }, { 44789, 10, -4 }, { 58216, 10, -4 }, { 68268, 10, -4 }, { 78927, 10, -4 }, { 74631, 10, -4 }, { -51823, 10, -4 }, { -49844, 10, -4 }, { -33004, 10, -4 }, { -37992, 10, -4 }, { -63518, 10, -4 }, { -64418, 10, -4 }, { -48933, 10, -4 }, { -76401, 10, -4 }, { -69563, 10, -4 }, { -75912, 10, -4 }, { 208, 10, -3 }, { -18851, 10, -4 }, { -20842, 10, -4 }, { 23384, 10, -4 }, { -1059, 10, -4 }, { 3979, 10, -4 }, { 5938, 10, -4 }, { 40488, 10, -4 }, { 67994, 10, -4 }, { 88539, 10, -4 }, { 7911, 10, -3 } }, y { { 16603, 10, -4 }, { 25065, 10, -4 }, { -2784, 10, -3 }, { -26257, 10, -4 }, { 13174, 10, -4 }, { 7062, 10, -4 }, { -2521, 10, -4 }, { -5943, 10, -4 }, { -7961, 10, -4 }, { -3038, 10, -4 }, { 13538, 10, -4 }, { 802, 10, -4 }, { 3279, 10, -4 }, { 16135, 10, -4 }, { 28427, 10, -4 }, { 15527, 10, -4 }, { 12357, 10, -4 }, { -6402, 10, -4 }, { -512, 10, -4 }, { -20698, 10, -4 }, { 976, 10, -4 }, { -42118, 10, -4 }, { -48118, 10, -4 }, { -503, 10, -4 }, { 4982, 10, -4 }, { 8633, 10, -4 }, { 13254, 10, -4 }, { 12097, 10, -4 }, { -7495, 10, -4 }, { -2043, 10, -4 }, { 35787, 10, -4 }, { 33128, 10, -4 }, { 25037, 10, -4 }, { 743, 10, -3 }, { 15851, 10, -4 }, { 21337, 10, -4 }, { 1152, 10, -3 }, { 3652, 10, -4 }, { -16087, 10, -4 }, { -45245, 10, -4 }, { -45455, 10, -4 }, { -1804, 10, -3 }, { -59043, 10, -4 }, { -44907, 10, -4 }, { -44698, 10, -4 }, { -1436, 10, -4 }, { 8055, 10, -4 }, { 16963, 10, -4 }, { 14306, 10, -4 } }, z { { 1093, 10, -4 }, { -6072, 10, -4 }, { 48, 10, -3 }, { -2049, 10, -4 }, { 4068, 10, -4 }, { 10253, 10, -4 }, { -16394, 10, -4 }, { 2359, 10, -4 }, { 4858, 10, -4 }, { 633, 10, -3 }, { 4, 10, -4 }, { -3233, 10, -4 }, { -1424, 10, -4 }, { -819, 10, -4 }, { -1305, 10, -4 }, { 15127, 10, -4 }, { -6505, 10, -4 }, { -377, 10, -4 }, { 1038, 10, -4 }, { -75, 10, -3 }, { 3772, 10, -4 }, { 192, 10, -4 }, { 1669, 10, -4 }, { -5037, 10, -4 }, { -2626, 10, -4 }, { -11277, 10, -4 }, { -3194, 10, -4 }, { 982, 10, -3 }, { 3008, 10, -4 }, { -1373, 10, -3 }, { -8252, 10, -4 }, { 8549, 10, -4 }, { 17164, 10, -4 }, { 19485, 10, -4 }, { 20497, 10, -4 }, { -4579, 10, -4 }, { -17401, 10, -4 }, { -2776, 10, -4 }, { 2315, 10, -4 }, { -9338, 10, -4 }, { 8436, 10, -4 }, { 469, 10, -3 }, { 149, 10, -3 }, { 11072, 10, -4 }, { -6402, 10, -4 }, { 15802, 10, -4 }, { -22065, 10, -4 }, { -6446, 10, -4 }, { 19397, 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 "007B2E6D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 587134, 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 { 62539, 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 { "10 15 18113901550158550112", "10050765 1 18122061172462765472", "10165383 225 18341897364570114193", "10190206 1 18271228513853053679", "10290309 65 18263921030002823524", "10411042 1 17833551576419481539", "107951 10 18413110558704376807", "10835480 77 18202564003976410896", "10940486 97 18262800807984847676", "11007060 377 18273218590785543497", "11135609 187 18338513033256544113", "12166972 35 12463280414797881722", "12236239 1 17822008705449140880", "12616971 3 17095245847726821620", "12838862 33 18335685140330609053", "12895836 83 18409446981501401803", "13911987 19 18336532825721174373", "14790565 3 18195248819445264865", "15131766 46 14853890367913726470", "15183329 4 18060420183834457488", "15230672 131 18409446952413310594", "1577012 14 17967814986059841636", "15927050 60 18412823564826936023", "16126227 98 18412549807873911465", "18608769 82 18411703222960409779", "19319366 153 17676481718605079738", "20511986 3 17749657550670993768", "21150785 3 16845568716826347100", "21424621 283 18271815561892000401", "23559900 14 18201993369635758224", "249057 3 18408886269284548508", "335352 9 18411694405651124501", "4073 2 18339644542585678810", "5265222 85 18339644541678265496", "5758199 1 18271248227568156569", "6327066 14 18261948545140404981", "6669772 16 18341899528569331135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52992, 10, -2 }, { 1978, 10, -2 }, { 397, 10, -2 }, { 95, 10, -2 }, { 3078, 10, -2 }, { 683, 10, -2 }, { -2, 10, -2 }, { -16, 10, 0 }, { 76, 10, -2 }, { -453, 10, -2 }, { -11, 10, -2 }, { 54, 10, -2 }, { -27, 10, -2 }, { 6, 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 { 1117199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, 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, 6, 19, 24, 20, 10, 17, 16, 11, 31, 9, 28, 13, 27, 12, 23, 5, 14, 29, 26, 21, 30, 8, 2, 15, 22, 7, 4, 25, 3, 18 } } } } }, 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 -0.08", "10 -0.43", "11 0.28", "12 0.18", "13 -0.18", "14 -0.14", "15 0.46", "18 -0.09", "19 0.1", "2 -0.56", "20 0.81", "21 0.69", "22 0.28", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.43", "39 0.37", "4 -0.57", "42 0.37", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.28", "7 -0.57", "8 -0.49", "9 -0.43" } }, { 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 { 98, 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 { "12", "1 10 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 11 16 17 hydrophobe", "5 1 13 14 18 19 rings", "5 6 25 26 27 28 rings", "6 2 11 12 13 14 15 rings" } } }, count { heavy-atom 28, 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 14 } } }