PC-Compounds ::= { { id { id cid 51382056 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 32, 9, 4, 6, 8, 9, 5, 13, 14, 7, 15, 16, 10, 17, 18, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, 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 3, above 4, top 8, bottom 6, below 9, 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 }, conformers { { x { { -15806, 10, -4 }, { -20592, 10, -4 }, { -12244, 10, -4 }, { 2518, 10, -4 }, { 1263, 10, -3 }, { -14343, 10, -4 }, { 27214, 10, -4 }, { -21403, 10, -4 }, { -16649, 10, -4 }, { -10546, 10, -4 }, { 32737, 10, -4 }, { 36485, 10, -4 }, { 5354, 10, -4 }, { 3257, 10, -4 }, { 957, 10, -3 }, { 12409, 10, -4 }, { -24912, 10, -4 }, { -8779, 10, -4 }, { 2727, 10, -3 }, { -18571, 10, -4 }, { -20912, 10, -4 }, { -31878, 10, -4 }, { -16337, 10, -4 }, { 98, 10, -4 }, { -12578, 10, -4 }, { 32123, 10, -4 }, { 27282, 10, -4 }, { 43245, 10, -4 }, { 37057, 10, -4 }, { 46621, 10, -4 }, { 32873, 10, -4 }, { -18662, 10, -4 } }, y { { -20665, 10, -4 }, { -1418, 10, -3 }, { 2808, 10, -4 }, { 2641, 10, -4 }, { -2596, 10, -4 }, { 12401, 10, -4 }, { -3469, 10, -4 }, { 7274, 10, -4 }, { -11317, 10, -4 }, { 26993, 10, -4 }, { 10109, 10, -4 }, { -9999, 10, -4 }, { 127, 10, -2 }, { -3721, 10, -4 }, { -126, 10, -2 }, { 3806, 10, -4 }, { 12128, 10, -4 }, { 8718, 10, -4 }, { -9952, 10, -4 }, { 17107, 10, -4 }, { 257, 10, -4 }, { 7727, 10, -4 }, { 31516, 10, -4 }, { 28101, 10, -4 }, { 32764, 10, -4 }, { 17399, 10, -4 }, { 14108, 10, -4 }, { 9262, 10, -4 }, { -4014, 10, -4 }, { -11079, 10, -4 }, { -19979, 10, -4 }, { -29512, 10, -4 } }, z { { 8205, 10, -4 }, { -12855, 10, -4 }, { 273, 10, -3 }, { 7623, 10, -4 }, { -2711, 10, -4 }, { -9377, 10, -4 }, { 2238, 10, -4 }, { 14322, 10, -4 }, { -1604, 10, -4 }, { -7129, 10, -4 }, { 6573, 10, -4 }, { -8016, 10, -4 }, { 10888, 10, -4 }, { 16546, 10, -4 }, { -6, 10, -1 }, { -11608, 10, -4 }, { -12374, 10, -4 }, { -18087, 10, -4 }, { 11104, 10, -4 }, { 18204, 10, -4 }, { 22729, 10, -4 }, { 11127, 10, -4 }, { 964, 10, -4 }, { -4887, 10, -4 }, { -16214, 10, -4 }, { -1577, 10, -4 }, { 15171, 10, -4 }, { 9554, 10, -4 }, { -1717, 10, -3 }, { -4013, 10, -4 }, { -10711, 10, -4 }, { 5079, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310072800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212307, 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 { 35591, 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 { "1 1 17470720010078132469", "12423570 1 12690482613251521997", "12716758 59 18337102346446511192", "12932764 1 18335986372483331330", "13024252 1 16950289485736834769", "16945 1 18187364315930190936", "19837323 101 18043242449175226761", "20645477 56 18336545998063915796", "20711985 344 18337373994506328673", "21524375 3 17393310019132629005", "23557571 272 18410287047493759408", "3248919 1 17560510725596934066", "369184 2 18410854343563278560", "8030462 33 17603862274256966466", "81228 2 18335414673254636849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23522, 10, -2 }, { 497, 10, -2 }, { 211, 10, -2 }, { 121, 10, -2 }, { 571, 10, -2 }, { 53, 10, -2 }, { 5, 10, -2 }, { -49, 10, -2 }, { -12, 10, -2 }, { -139, 10, -2 }, { -45, 10, -2 }, { -5, 10, -1 }, { 5, 10, -2 }, { 48, 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 { 438178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 6, 26, 25, 18, 17, 22, 4, 24, 23, 8, 15, 2, 16, 3, 7, 21, 19, 5, 10, 13, 11, 20, 12, 9, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "3 0.06", "32 0.5", "9 0.66" } }, { 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 9 anion", "3 7 11 12 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }