PC-Compounds ::= { { id { id cid 63257883 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 20, 12, 19, 10, 6, 10, 21, 8, 29, 30, 8, 9, 10, 12, 15, 13, 11, 22, 14, 16, 14, 23, 24, 17, 25, 18, 26, 18, 27, 28, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 43328, 10, -4 }, { -21112, 10, -4 }, { -3236, 10, -4 }, { -377, 10, -4 }, { 11791, 10, -4 }, { 13711, 10, -4 }, { -22372, 10, -4 }, { 19652, 10, -4 }, { 21665, 10, -4 }, { -7925, 10, -4 }, { 3556, 10, -3 }, { -28494, 10, -4 }, { 33548, 10, -4 }, { 41502, 10, -4 }, { -30102, 10, -4 }, { -42346, 10, -4 }, { -43955, 10, -4 }, { -50078, 10, -4 }, { -28221, 10, -4 }, { 57461, 10, -4 }, { -5505, 10, -4 }, { 17832, 10, -4 }, { 38301, 10, -4 }, { 52222, 10, -4 }, { -25546, 10, -4 }, { -47801, 10, -4 }, { -49975, 10, -4 }, { -60865, 10, -4 }, { 16372, 10, -4 }, { 171, 10, -3 }, { -20796, 10, -4 }, { -33287, 10, -4 }, { -35024, 10, -4 }, { 60581, 10, -4 }, { 61076, 10, -4 }, { 62073, 10, -4 } }, y { { -16995, 10, -4 }, { 15039, 10, -4 }, { -2058, 10, -3 }, { 2218, 10, -4 }, { 27361, 10, -4 }, { 3693, 10, -4 }, { -7811, 10, -4 }, { 15998, 10, -4 }, { -7396, 10, -4 }, { -9365, 10, -4 }, { -618, 10, -3 }, { 4321, 10, -4 }, { 17215, 10, -4 }, { 6126, 10, -4 }, { -18655, 10, -4 }, { 561, 10, -3 }, { -17366, 10, -4 }, { -5233, 10, -4 }, { 27031, 10, -4 }, { -15031, 10, -4 }, { 10648, 10, -4 }, { -17223, 10, -4 }, { 2675, 10, -3 }, { 7776, 10, -4 }, { -28186, 10, -4 }, { 14705, 10, -4 }, { -25803, 10, -4 }, { -4242, 10, -4 }, { 36167, 10, -4 }, { 27008, 10, -4 }, { 34482, 10, -4 }, { 31047, 10, -4 }, { 25687, 10, -4 }, { -7932, 10, -4 }, { -12195, 10, -4 }, { -24655, 10, -4 } }, z { { -4056, 10, -4 }, { -673, 10, -3 }, { -2997, 10, -4 }, { 1769, 10, -4 }, { 749, 10, -3 }, { 1741, 10, -4 }, { 463, 10, -4 }, { 454, 10, -3 }, { -1145, 10, -4 }, { -505, 10, -4 }, { -1232, 10, -4 }, { -2681, 10, -4 }, { 4455, 10, -4 }, { 1568, 10, -4 }, { 4612, 10, -4 }, { -1675, 10, -4 }, { 5618, 10, -4 }, { 2474, 10, -4 }, { -9732, 10, -4 }, { -3978, 10, -4 }, { 4103, 10, -4 }, { -347, 10, -3 }, { 662, 10, -3 }, { 1671, 10, -4 }, { 7172, 10, -4 }, { -3939, 10, -4 }, { 8863, 10, -4 }, { 3266, 10, -4 }, { 9462, 10, -4 }, { 7497, 10, -4 }, { -12778, 10, -4 }, { -89, 10, -3 }, { -1821, 10, -3 }, { -11713, 10, -4 }, { 5965, 10, -4 }, { -6428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C53D1B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 942227, 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 { 40599, 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 { "10366900 7 17894631469838596187", "10608611 8 18410568522037739017", "11552529 35 17700418267373417155", "12107183 9 17393310019300921266", "12403259 226 18411415154776168481", "12403259 415 18411132528505726844", "12507560 40 18411979182782133916", "12916754 54 18411984697641312043", "13081056 2 18410292518780505863", "13134695 92 17418365905255472352", "13402501 40 18411700980285516775", "13675066 3 18272644667032171458", "14251751 93 18334569105883906881", "14341114 176 18409736183340588057", "14866123 147 17479184067974395258", "15196674 1 18411419535363021161", "15961568 22 17750234880101791068", "17802600 8 18410570704086645801", "17804303 29 18408608062882892863", "1813 80 17095798922922896404", "18186145 218 18113609105914252498", "200 152 17775565355819531491", "20645477 70 18202568371757729998", "21033648 29 17560218250908441634", "21065198 57 18339643442314408811", "21065201 7 18114174241910939320", "21267235 1 18340776974663161250", "21279426 13 18122344575884839854", "21682296 61 18130233648780918918", "221357 26 18411416211153377149", "221490 88 18410295839233428384", "22182937 141 18268994189944998377", "2297311 6 18260839193557709839", "23175994 123 17846781788712180008", "23402539 116 17846493712607891229", "23559900 14 18408599283769351144", "2838139 119 16414921825924768345", "3004659 81 18260554386367203798", "335352 9 18411138000947975621", "350125 39 18410297995085653125", "351380 180 18412260662117160823", "4214541 1 18409730629731589829", "5104073 3 18411699897996022096", "5281201 14 18410013256023390548", "59755656 215 18262516988240875167", "77779 3 18410294752295440107", "9709674 26 18265053715710359738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38402, 10, -2 }, { 1107, 10, -2 }, { 261, 10, -2 }, { 77, 10, -2 }, { 364, 10, -2 }, { 113, 10, -2 }, { -1, 10, -2 }, { -388, 10, -2 }, { -32, 10, -2 }, { -2, 10, -1 }, { -9, 10, -2 }, { -1, 10, -1 }, { 18, 10, -2 }, { 157, 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 { 822742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 24, 20, 9, 23, 3, 22, 18, 1, 13, 25, 7, 16, 12, 4, 10, 8, 2, 15, 14, 17, 5, 11, 19, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.54", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.4", "4 -0.55", "5 -0.9", "6 0.12", "7 0.09", "8 0.1", "9 -0.15" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 8 9 11 13 14 rings", "6 7 12 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 2 } } }