PC-Compounds ::= { { id { id cid 70652253 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { br, f, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12 }, aid2 { 7, 13, 10, 21, 10, 6, 7, 10, 14, 8, 9, 15, 16, 11, 17, 12, 18, 13, 19, 13, 20 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 14, 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 }, conformers { { x { { 37213, 10, -4 }, { -427, 10, -2 }, { 27366, 10, -4 }, { 18951, 10, -4 }, { 13226, 10, -4 }, { -1613, 10, -4 }, { 19053, 10, -4 }, { -9337, 10, -4 }, { -7771, 10, -4 }, { 19852, 10, -4 }, { -23216, 10, -4 }, { -2165, 10, -3 }, { -29373, 10, -4 }, { 15602, 10, -4 }, { 19942, 10, -4 }, { 13378, 10, -4 }, { -4673, 10, -4 }, { -2096, 10, -4 }, { -29232, 10, -4 }, { -26449, 10, -4 }, { 31735, 10, -4 } }, y { { -17524, 10, -4 }, { -254, 10, -4 }, { 17944, 10, -4 }, { 11513, 10, -4 }, { -1446, 10, -4 }, { -1132, 10, -4 }, { -15102, 10, -4 }, { 6249, 10, -4 }, { -8216, 10, -4 }, { 9883, 10, -4 }, { 6545, 10, -4 }, { -7921, 10, -4 }, { -54, 10, -3 }, { 99, 10, -4 }, { -16268, 10, -4 }, { -2349, 10, -3 }, { 11836, 10, -4 }, { -13903, 10, -4 }, { 12296, 10, -4 }, { -13396, 10, -4 }, { 25082, 10, -4 } }, z { { 6626, 10, -4 }, { -1468, 10, -4 }, { 3984, 10, -4 }, { -16076, 10, -4 }, { 3978, 10, -4 }, { 2532, 10, -4 }, { -167, 10, -4 }, { 11501, 10, -4 }, { -7786, 10, -4 }, { -3978, 10, -4 }, { 10154, 10, -4 }, { -9135, 10, -4 }, { -165, 10, -4 }, { 14601, 10, -4 }, { -11013, 10, -4 }, { 3991, 10, -4 }, { 19573, 10, -4 }, { -15084, 10, -4 }, { 1713, 10, -3 }, { -17193, 10, -4 }, { -1134, 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 "0436115D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 28346, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2543, 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 { "11031198 65 18114474460193631324", "12326174 3 17894620444805045354", "12932764 1 18342750627746271505", "13538477 17 18201997771961132743", "13581323 91 17275096194017824978", "14115302 16 18272645753511451063", "15775835 57 18342180011149704260", "16945 1 17060342924692025635", "1813 80 18192160287531518790", "18186145 218 17458337516674711913", "19026448 4 17894348887182068947", "20559304 39 18130791131261454010", "20645464 45 16226045643075872217", "20645476 183 18269842067690752319", "20711985 327 18267304240546329898", "232386 152 17775277257760754726", "23402539 116 16199286721459104921", "23552423 10 18272935981631530479", "23557571 272 16056600915378560074", "2748010 2 17057504119018744571", "305870 269 18338234998290064240", "3248919 1 17894912979137809617", "5084963 1 18339922615156909347", "53812654 25 17775558728252347235", "7364860 26 18202845457219529818", "77492 1 18272091595202811466", "8030462 33 18341625827197984921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25446, 10, -2 }, { 604, 10, -2 }, { 159, 10, -2 }, { 115, 10, -2 }, { 95, 10, -2 }, { 21, 10, -2 }, { 13, 10, -2 }, { -148, 10, -2 }, { -63, 10, -2 }, { -175, 10, -2 }, { 7, 10, -2 }, { -3, 10, -2 }, { 19, 10, -2 }, { -91, 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 { 512132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1531, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 21, 10, 12, 17, 19, 5, 9, 20, 7, 15, 22, 2, 18, 16, 13, 11, 14, 8, 4, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 0.66", "11 -0.15", "12 -0.15", "13 0.19", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.5", "3 -0.65", "4 -0.57", "5 0.2", "6 -0.14", "7 0.23", "8 -0.15", "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 { 3, 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 { "5", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 10 anion", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 13, 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 1 } } }