PC-Compounds ::= { { id { id cid 70091044 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 12, 12, 12 }, aid2 { 8, 9, 11, 12, 10, 18, 10, 11, 7, 8, 17, 9, 10, 13, 11, 14, 15, 16, 19, 20, 21 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 10, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 11, below 14, parity clockwise, 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 { { -5092, 10, -4 }, { -30632, 10, -4 }, { 38547, 10, -4 }, { 27386, 10, -4 }, { -19392, 10, -4 }, { 4045, 10, -4 }, { 15526, 10, -4 }, { -7716, 10, -4 }, { 12408, 10, -4 }, { 2748, 10, -3 }, { -1966, 10, -3 }, { -42899, 10, -4 }, { 17317, 10, -4 }, { -9214, 10, -4 }, { 13793, 10, -4 }, { 18488, 10, -4 }, { 4878, 10, -4 }, { 46515, 10, -4 }, { -50835, 10, -4 }, { -42157, 10, -4 }, { -4536, 10, -3 } }, y { { -1836, 10, -3 }, { -3894, 10, -4 }, { -3516, 10, -4 }, { 16165, 10, -4 }, { 15241, 10, -4 }, { 5646, 10, -4 }, { -3562, 10, -4 }, { -288, 10, -3 }, { -14821, 10, -4 }, { 4309, 10, -4 }, { 4073, 10, -4 }, { 1598, 10, -4 }, { -7359, 10, -4 }, { -4861, 10, -4 }, { -11809, 10, -4 }, { -2371, 10, -3 }, { 12339, 10, -4 }, { 1473, 10, -4 }, { -5718, 10, -4 }, { 3497, 10, -4 }, { 10795, 10, -4 } }, z { { -2569, 10, -4 }, { 2254, 10, -4 }, { -199, 10, -4 }, { -2965, 10, -4 }, { -416, 10, -3 }, { 4394, 10, -4 }, { 4263, 10, -4 }, { 6339, 10, -4 }, { -5518, 10, -4 }, { -9, 10, -4 }, { 832, 10, -4 }, { -2661, 10, -4 }, { 14412, 10, -4 }, { 17009, 10, -4 }, { -15957, 10, -4 }, { -36, 10, -2 }, { 12035, 10, -4 }, { -3, 10, -1 }, { -929, 10, -4 }, { -13412, 10, -4 }, { 2732, 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 "042D812400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 186595, 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 { 35577, 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 18408325492605073569", "11062470 55 12468355752039632659", "11132069 177 18342450486815208331", "12897270 3 18411981343092557545", "12932764 1 16415183539023336249", "13380535 76 18413389843089296030", "13690532 89 18341614763995473426", "14252887 29 11386365898625026984", "14325111 11 18411700988933512689", "14993402 34 18409732880315493692", "15775835 57 18341614853588049260", "16945 1 18409175402140033234", "170605 34 18334012791533833514", "18175812 5 18186805802714987575", "18186145 218 18200039442888363141", "19973954 147 18266460888851509325", "20201158 50 18412829066489163555", "20645477 70 18199183989110443575", "21028194 46 18412545409737443400", "21293036 1 18131350816865540019", "21501502 16 18195807358635824889", "21524375 3 18411698794295155018", "22485316 2 10231754474716139137", "23235685 24 18343860021972333411", "23402539 116 18411125944389089807", "23402655 69 18272365335370820061", "23552423 10 18125725582550629331", "23557571 272 17167860829920177895", "449060 62 18408045121472063169", "57812782 119 18187083940375430786", "58051976 378 18343298145977027127", "69090 78 18343297093530866726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22235, 10, -2 }, { 615, 10, -2 }, { 157, 10, -2 }, { 71, 10, -2 }, { 196, 10, -2 }, { 29, 10, -2 }, { 2, 10, -2 }, { -148, 10, -2 }, { -55, 10, -2 }, { -33, 10, -2 }, { -29, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { 7, 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 { 434771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1356, 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, 15, 14, 16, 6, 11, 7, 10, 9, 4, 3, 8, 5, 2, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.46", "10 0.66", "11 0.66", "12 0.28", "17 0.36", "18 0.5", "2 -0.43", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.9", "7 0.33", "8 0.56", "9 0.23" } }, { 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 { 4, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 3 4 10 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }