PC-Compounds ::= { { id { id cid 10623 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 6, 9, 9, 20, 7, 10, 7, 9, 10, 8, 11, 8, 13, 12, 14, 15, 16, 17, 18, 19 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -14583, 10, -4 }, { 5302, 10, -4 }, { 3996, 10, -4 }, { 26769, 10, -4 }, { 6199, 10, -4 }, { -21876, 10, -4 }, { -151, 10, -3 }, { -16217, 10, -4 }, { -69, 10, -3 }, { 20922, 10, -4 }, { -3668, 10, -3 }, { 28366, 10, -4 }, { -21983, 10, -4 }, { -42153, 10, -4 }, { -39606, 10, -4 }, { -39832, 10, -4 }, { 23183, 10, -4 }, { 38099, 10, -4 }, { 30074, 10, -4 }, { -2009, 10, -4 } }, y { { -11784, 10, -4 }, { -23815, 10, -4 }, { 23894, 10, -4 }, { 1045, 10, -3 }, { 212, 10, -4 }, { -97, 10, -4 }, { 12951, 10, -4 }, { 11992, 10, -4 }, { -11385, 10, -4 }, { 706, 10, -4 }, { -2144, 10, -4 }, { -1098, 10, -3 }, { 21139, 10, -4 }, { 7316, 10, -4 }, { -8343, 10, -4 }, { -7202, 10, -4 }, { -15119, 10, -4 }, { -7439, 10, -4 }, { -18612, 10, -4 }, { -30228, 10, -4 } }, z { { -708, 10, -4 }, { -1816, 10, -4 }, { 1365, 10, -4 }, { -496, 10, -3 }, { -189, 10, -4 }, { 137, 10, -4 }, { 724, 10, -4 }, { 844, 10, -4 }, { -876, 10, -4 }, { -283, 10, -4 }, { 194, 10, -4 }, { 557, 10, -3 }, { 1506, 10, -4 }, { 873, 10, -4 }, { 873, 10, -3 }, { -8989, 10, -4 }, { 14261, 10, -4 }, { 9137, 10, -4 }, { -2059, 10, -4 }, { -2137, 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 "0000297F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 248352, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25378, 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 { "10130415 120 18334289859847536490", "10219947 1 18410857663736574035", "11471102 20 18410288117072121277", "12032990 46 18411143502263212611", "12423570 1 12650998446218370189", "14325111 11 18409730651259212821", "14993402 34 18412266172248848525", "16945 1 18413107268816650725", "193761 8 17690844458435692109", "20201158 50 18335981978600106931", "20645476 183 17823997803435471646", "21040471 1 18339922714004447522", "23402655 69 18268412557390014733", "23463225 33 18336263448975843266", "23552423 10 18191592942982209686", "241688 4 17761781662856889643", "2748010 2 18411134693237549572", "5084963 1 18129944464469150330", "528886 8 18411979199708665675", "53812653 166 18198338644614068608", "53812654 25 18271514368878312054", "66348 1 18266741474701210072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 22348, 10, -2 }, { 433, 10, -2 }, { 201, 10, -2 }, { 63, 10, -2 }, { 121, 10, -2 }, { 14, 10, -2 }, { -2, 10, -2 }, { -59, 10, -2 }, { -19, 10, -2 }, { -47, 10, -2 }, { 3, 10, -2 }, { -1, 10, -1 }, { -1, 10, -2 }, { -23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 464528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1254, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 1, 3, 4, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 -0.15", "10 0.49", "11 0.14", "12 0.06", "13 0.15", "2 -0.53", "20 0.45", "3 -0.57", "4 -0.57", "5 0.03", "6 -0.06", "7 0.54", "8 -0.14", "9 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 1 5 6 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }