PC-Compound ::= { id { id cid 31237 }, 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 }, element { 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, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 2, 3, 19, 20, 4, 21, 22, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 15, 41, 42, 43, 16, 44, 17, 45, 18, 46, 18, 47, 48 }, 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, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -25343, 10, -4 }, { -13096, 10, -4 }, { -38631, 10, -4 }, { 538, 10, -4 }, { -50763, 10, -4 }, { 12773, 10, -4 }, { -64067, 10, -4 }, { 26095, 10, -4 }, { -76207, 10, -4 }, { 38205, 10, -4 }, { -89493, 10, -4 }, { 51372, 10, -4 }, { -101245, 10, -4 }, { 56528, 10, -4 }, { 58384, 10, -4 }, { 68695, 10, -4 }, { 7055, 10, -3 }, { 75705, 10, -4 }, { -253, 10, -2 }, { -24502, 10, -4 }, { -13684, 10, -4 }, { -13565, 10, -4 }, { -38461, 10, -4 }, { -39716, 10, -4 }, { 917, 10, -4 }, { 1227, 10, -4 }, { -50894, 10, -4 }, { -49719, 10, -4 }, { 11952, 10, -4 }, { 12696, 10, -4 }, { -63772, 10, -4 }, { -65263, 10, -4 }, { 26904, 10, -4 }, { 26167, 10, -4 }, { -75068, 10, -4 }, { -76389, 10, -4 }, { 38407, 10, -4 }, { 37109, 10, -4 }, { -89475, 10, -4 }, { -90734, 10, -4 }, { -101713, 10, -4 }, { -100448, 10, -4 }, { -110648, 10, -4 }, { 51148, 10, -4 }, { 54459, 10, -4 }, { 72706, 10, -4 }, { 76008, 10, -4 }, { 85176, 10, -4 } }, y { { 615, 10, -4 }, { 6434, 10, -4 }, { 4528, 10, -4 }, { 2083, 10, -4 }, { -1981, 10, -4 }, { 7367, 10, -4 }, { 2107, 10, -4 }, { 2227, 10, -4 }, { -4813, 10, -4 }, { 7757, 10, -4 }, { -505, 10, -4 }, { 2145, 10, -4 }, { -7548, 10, -4 }, { -9455, 10, -4 }, { 8555, 10, -4 }, { -14644, 10, -4 }, { 3365, 10, -4 }, { -8235, 10, -4 }, { 3891, 10, -4 }, { -10322, 10, -4 }, { 17386, 10, -4 }, { 3617, 10, -4 }, { 1652, 10, -4 }, { 15439, 10, -4 }, { -8885, 10, -4 }, { 521, 10, -3 }, { 731, 10, -4 }, { -1289, 10, -3 }, { 4505, 10, -4 }, { 1833, 10, -3 }, { -216, 10, -4 }, { 12978, 10, -4 }, { 4924, 10, -4 }, { -8739, 10, -4 }, { -15676, 10, -4 }, { -2658, 10, -4 }, { 18702, 10, -4 }, { 5639, 10, -4 }, { -2772, 10, -4 }, { 10336, 10, -4 }, { -522, 10, -3 }, { -18408, 10, -4 }, { -434, 10, -3 }, { -1455, 10, -3 }, { 17587, 10, -4 }, { -23679, 10, -4 }, { 8351, 10, -4 }, { -12276, 10, -4 } }, z { { -3496, 10, -4 }, { 3644, 10, -4 }, { 3014, 10, -4 }, { -1876, 10, -4 }, { -3733, 10, -4 }, { 5681, 10, -4 }, { 2673, 10, -4 }, { 122, 10, -4 }, { -3589, 10, -4 }, { 7747, 10, -4 }, { 2634, 10, -4 }, { 2956, 10, -4 }, { -3974, 10, -4 }, { 8739, 10, -4 }, { -7259, 10, -4 }, { 4309, 10, -4 }, { -11689, 10, -4 }, { -5903, 10, -4 }, { -13962, 10, -4 }, { -3604, 10, -4 }, { 3334, 10, -4 }, { 14241, 10, -4 }, { 13599, 10, -4 }, { 2702, 10, -4 }, { -1892, 10, -4 }, { -12371, 10, -4 }, { -1436, 10, -3 }, { -3242, 10, -4 }, { 16239, 10, -4 }, { 5357, 10, -4 }, { 13391, 10, -4 }, { 1821, 10, -4 }, { -10483, 10, -4 }, { 564, 10, -4 }, { -2558, 10, -4 }, { -14345, 10, -4 }, { 6924, 10, -4 }, { 18464, 10, -4 }, { 13357, 10, -4 }, { 1603, 10, -4 }, { -14659, 10, -4 }, { -285, 10, -3 }, { 616, 10, -4 }, { 16689, 10, -4 }, { -11856, 10, -4 }, { 8808, 10, -4 }, { -19645, 10, -4 }, { -9354, 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 "00007A0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 15069, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "10299344 5 18409730660028417523", "11315181 36 14418134007754638413", "11524674 6 16917065581609270279", "11638347 137 14476966674873224380", "12592606 108 18409448120480085655", "14251764 18 18341896277663403969", "14251764 46 17703791422764630204", "14428016 248 13190341241315780863", "155225 1 11386372543514609414", "15690457 1 18060414725231464031", "1818759 1 18409171026428409667", "20157964 124 9943811088891426576", "20621476 8 17561363976917156189", "21095086 128 18410854370008451823", "21150785 3 16298105388950301297", "21267235 1 18130788953576203321", "21315763 28 18202281416555853913", "21360442 33 16226596374749677738", "21360442 67 16660646250202946458", "21360443 126 16081094791914205386", "21362267 313 9510922357297765301", "21792934 111 14620791596364349083", "22224240 67 12751518483716133053", "22956985 138 17555747508599355958", "23035841 295 18060418023613165063", "232437 2 18411981382839442191", "23521765 1 18341894100157319137", "246663 6 18342177769624824321", "249057 3 15068628210275633611", "28498 318 18273214179600591029", "33532 11 18412542085454420426", "33684 2 18410573985156725889", "5283156 175 18409168809581446821", "5758199 1 12612750203653962513", "59521099 67 18114184155888696540", "59682541 35 11743834781752823655", "67123 10 8502653710774818841", "8209 1 14923942354147908005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37043, 10, -2 }, { 3397, 10, -2 }, { 103, 10, -2 }, { 9, 10, -1 }, { 5372, 10, -2 }, { 18, 10, -2 }, { -5, 10, -2 }, { 992, 10, -2 }, { -47, 10, -1 }, { -133, 10, -2 }, { 7, 10, -2 }, { -105, 10, -2 }, { -2, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 708503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2233, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 47, 39, 5, 33, 3, 12, 63, 41, 2, 70, 74, 22, 56, 7, 59, 73, 28, 49, 30, 24, 67, 48, 55, 61, 4, 17, 21, 40, 35, 16, 58, 6, 46, 68, 69, 66, 20, 60, 37, 10, 38, 8, 34, 31, 75, 32, 45, 44, 36, 23, 29, 26, 13, 64, 14, 71, 18, 65, 53, 19, 11, 25, 50, 51, 54, 43, 42, 15, 52, 62, 27, 72, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "12", "10 0.14", "12 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 13 hydrophobe", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } }