PC-Compounds ::= { { id { id cid 6857524 }, 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 }, element { 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 } }, 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, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 2, 3, 8, 18, 4, 7, 19, 5, 11, 20, 6, 13, 21, 9, 12, 22, 10, 15, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 14, 32, 33, 14, 34, 35, 16, 36, 37, 38, 39, 17, 40, 41, 17, 42, 43, 44, 45 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 8, bottom 3, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 7, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 5, bottom 11, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 13, bottom 6, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 12, bottom 9, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 15, bottom 10, below 23, parity counterclockwise, 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 }, conformers { { x { { 6216, 10, -4 }, { -3425, 10, -4 }, { 19494, 10, -4 }, { -16921, 10, -4 }, { 25897, 10, -4 }, { -23326, 10, -4 }, { 3234, 10, -4 }, { -11, 10, -3 }, { 17032, 10, -4 }, { -13494, 10, -4 }, { 30741, 10, -4 }, { 39542, 10, -4 }, { -27273, 10, -4 }, { 43508, 10, -4 }, { -2915, 10, -3 }, { -32948, 10, -4 }, { -39017, 10, -4 }, { 8154, 10, -4 }, { -5335, 10, -4 }, { 1758, 10, -3 }, { -14677, 10, -4 }, { 2738, 10, -3 }, { -31737, 10, -4 }, { 4241, 10, -4 }, { -3076, 10, -4 }, { 6568, 10, -4 }, { -1441, 10, -4 }, { 15853, 10, -4 }, { 21615, 10, -4 }, { -17961, 10, -4 }, { -11671, 10, -4 }, { 29644, 10, -4 }, { 31104, 10, -4 }, { 46847, 10, -4 }, { 38892, 10, -4 }, { -23123, 10, -4 }, { -35566, 10, -4 }, { 476, 10, -2 }, { 51209, 10, -4 }, { -34284, 10, -4 }, { -21189, 10, -4 }, { -25095, 10, -4 }, { -40638, 10, -4 }, { -47945, 10, -4 }, { -42331, 10, -4 } }, y { { -671, 10, -3 }, { 5247, 10, -4 }, { -4164, 10, -4 }, { 2891, 10, -4 }, { 872, 10, -3 }, { -10635, 10, -4 }, { 18681, 10, -4 }, { -19969, 10, -4 }, { 20659, 10, -4 }, { -22268, 10, -4 }, { -14249, 10, -4 }, { 844, 10, -3 }, { 14137, 10, -4 }, { -6388, 10, -4 }, { -10269, 10, -4 }, { 14639, 10, -4 }, { 1238, 10, -4 }, { -7296, 10, -4 }, { 571, 10, -3 }, { -3329, 10, -4 }, { 2444, 10, -4 }, { 8104, 10, -4 }, { -12498, 10, -4 }, { 19222, 10, -4 }, { 27089, 10, -4 }, { -2831, 10, -3 }, { -20145, 10, -4 }, { 21921, 10, -4 }, { 29851, 10, -4 }, { -31596, 10, -4 }, { -23704, 10, -4 }, { -23075, 10, -4 }, { -17653, 10, -4 }, { 14741, 10, -4 }, { 11888, 10, -4 }, { 23891, 10, -4 }, { 12445, 10, -4 }, { -944, 10, -3 }, { -8257, 10, -4 }, { -19724, 10, -4 }, { -932, 10, -3 }, { 1744, 10, -3 }, { 22428, 10, -4 }, { -664, 10, -4 }, { 1652, 10, -4 } }, z { { 4191, 10, -4 }, { 1616, 10, -4 }, { -3, 10, -1 }, { 9005, 10, -4 }, { 2104, 10, -4 }, { 5001, 10, -4 }, { 5507, 10, -4 }, { -152, 10, -4 }, { -918, 10, -4 }, { 6786, 10, -4 }, { -941, 10, -4 }, { -462, 10, -3 }, { 7093, 10, -4 }, { -4298, 10, -4 }, { -9252, 10, -4 }, { -7061, 10, -4 }, { -11062, 10, -4 }, { 15001, 10, -4 }, { -9188, 10, -4 }, { -13808, 10, -4 }, { 19761, 10, -4 }, { 12988, 10, -4 }, { 11834, 10, -4 }, { 16421, 10, -4 }, { 2446, 10, -4 }, { 2302, 10, -4 }, { -11034, 10, -4 }, { -11751, 10, -4 }, { 2902, 10, -4 }, { 3144, 10, -4 }, { 17516, 10, -4 }, { -7318, 10, -4 }, { 9477, 10, -4 }, { 546, 10, -4 }, { -15009, 10, -4 }, { 9799, 10, -4 }, { 14097, 10, -4 }, { -13989, 10, -4 }, { 3264, 10, -4 }, { -11381, 10, -4 }, { -16719, 10, -4 }, { -14175, 10, -4 }, { -764, 10, -3 }, { -4975, 10, -4 }, { -21499, 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 "0068A33400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 360102, 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 { 20432, 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 { "10062212 137 18271519810591553915", "10608611 8 18337672043751525336", "10967382 1 18266465312841715794", "11132069 177 18341328907930217672", "116883 192 17983865475917662814", "124424 183 18333732407848009650", "12500047 106 18260545649564596270", "12553582 1 18340219513704181784", "12730499 353 18042400228386237637", "13140716 1 18412270518824356704", "13464514 151 18118960296231917373", "13571099 22 18413388735219329068", "13583140 156 16732985340170005808", "14144814 61 18411142450201661362", "14250199 8 18341049730413091021", "14251745 187 18411129247124248096", "14289901 80 14405189464979841290", "14911166 2 18409728443529835332", "14993402 34 18411136922430999686", 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18266182729916430254", "34934 24 18408880737925158282", "350125 39 18263938781329394201", "4028521 119 18261103059184253437", "4175511 318 17603867792904813567", "5104073 3 18410296926028830264", "69090 78 18411699880826740451", "74978 22 18335702783960704808", "8809292 202 18335988661157776051", "93112 12 18409166644722672804", "9709674 26 18340206413716409710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34985, 10, -2 }, { 71, 10, -1 }, { 226, 10, -2 }, { 95, 10, -2 }, { 253, 10, -2 }, { 12, 10, -2 }, { 5, 10, -2 }, { -5, 10, -1 }, { 215, 10, -2 }, { -2, 10, -1 }, { -24, 10, -2 }, { -63, 10, -2 }, { -1, 10, -2 }, { 11, 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 { 738219, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1898, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 22, 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 { "4", "5 3 5 11 12 14 rings", "6 1 2 3 5 7 9 rings", "6 1 2 4 6 8 10 rings", "6 4 6 13 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }