PC-Compounds ::= { { id { id cid 65400495 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 10, 27, 10, 4, 6, 8, 10, 5, 12, 13, 7, 9, 14, 7, 15, 16, 17, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26 }, 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 9, 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, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 15931, 10, -4 }, { 1204, 10, -3 }, { 3623, 10, -4 }, { -8643, 10, -4 }, { -20878, 10, -4 }, { -2049, 10, -4 }, { -16276, 10, -4 }, { 13421, 10, -4 }, { -33335, 10, -4 }, { 10866, 10, -4 }, { 25299, 10, -4 }, { -8311, 10, -4 }, { -9414, 10, -4 }, { -22965, 10, -4 }, { 3585, 10, -4 }, { -2521, 10, -4 }, { -22567, 10, -4 }, { -16291, 10, -4 }, { 17044, 10, -4 }, { 8365, 10, -4 }, { -31773, 10, -4 }, { -4176, 10, -3 }, { -36138, 10, -4 }, { 31216, 10, -4 }, { 31969, 10, -4 }, { 22318, 10, -4 }, { 20685, 10, -4 } }, y { { -15854, 10, -4 }, { -14986, 10, -4 }, { 2586, 10, -4 }, { -66, 10, -3 }, { 4038, 10, -4 }, { 8752, 10, -4 }, { 3382, 10, -4 }, { 12034, 10, -4 }, { -4231, 10, -4 }, { -10233, 10, -4 }, { 15172, 10, -4 }, { 4473, 10, -4 }, { -11393, 10, -4 }, { 14502, 10, -4 }, { 6445, 10, -4 }, { 19693, 10, -4 }, { 9418, 10, -4 }, { -6931, 10, -4 }, { 7809, 10, -4 }, { 21422, 10, -4 }, { -14775, 10, -4 }, { -562, 10, -4 }, { -3661, 10, -4 }, { 6273, 10, -4 }, { 22168, 10, -4 }, { 19929, 10, -4 }, { -24219, 10, -4 } }, z { { 9648, 10, -4 }, { -12794, 10, -4 }, { 1653, 10, -4 }, { 10457, 10, -4 }, { 2478, 10, -4 }, { -11245, 10, -4 }, { -12033, 10, -4 }, { 8578, 10, -4 }, { 5169, 10, -4 }, { -1597, 10, -4 }, { -313, 10, -4 }, { 20138, 10, -4 }, { 12593, 10, -4 }, { 5083, 10, -4 }, { -20342, 10, -4 }, { -10435, 10, -4 }, { -18646, 10, -4 }, { -1576, 10, -3 }, { 18031, 10, -4 }, { 11176, 10, -4 }, { 265, 10, -3 }, { -783, 10, -4 }, { 15737, 10, -4 }, { -2662, 10, -4 }, { 4847, 10, -4 }, { -9702, 10, -4 }, { 774, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E5EEAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 231343, 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 { 25427, 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 { "10219947 1 17968939828434285385", "10702982 57 17631452448012535932", "12326174 3 18341049627523688978", "12423570 1 15516522152418966676", "13024252 1 14420902667225488488", "137420 1 12804902208237491112", "13839132 238 17169248391381408580", "14128692 85 17170684272021102906", "15219456 202 18041266699657309828", "16945 1 18116979164830029465", "20653085 51 16269969023866635480", "20653091 64 18339930307295630704", "20711978 78 18271523113415831165", "20711985 344 17046543770111102382", "21061003 4 18054499214929309058", "21922407 69 17703781535702455031", "23235685 24 18338516472723592472", "23552449 11 18410855417357954043", "29004967 10 18056752144097626035", "5084963 1 18192985139683447464", "528862 383 18343863320496647650", "528886 8 15051465954082900329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21464, 10, -2 }, { 36, 10, -1 }, { 15, 10, -1 }, { 125, 10, -2 }, { 192, 10, -2 }, { 39, 10, -2 }, { -22, 10, -2 }, { -43, 10, -2 }, { 6, 10, -1 }, { -114, 10, -2 }, { -6, 10, -2 }, { 6, 10, -2 }, { 7, 10, -2 }, { 29, 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 { 43041, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 8, 4, 7, 10, 11, 5, 9, 3, 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 { "5", "1 -0.65", "10 0.66", "2 -0.57", "27 0.5", "3 0.06" } }, { 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 acceptor", "1 11 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "5 3 4 5 6 7 rings" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }