PC-Compounds ::= { { id { id cid 17587082 }, 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, 46, 47, 48, 49, 50 }, element { s, o, o, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 20, 15, 26, 16, 27, 13, 25, 28, 8, 13, 33, 11, 17, 9, 29, 30, 12, 14, 11, 13, 31, 32, 20, 15, 34, 19, 35, 16, 19, 18, 21, 22, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, 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, 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, 46, 47, 48, 49, 50 }, conformers { { x { { 5163, 10, -4 }, { -9318, 10, -4 }, { 9113, 10, -4 }, { -39572, 10, -4 }, { 51029, 10, -4 }, { -33044, 10, -4 }, { -7949, 10, -4 }, { -35785, 10, -4 }, { -23868, 10, -4 }, { -31324, 10, -4 }, { -17063, 10, -4 }, { -22055, 10, -4 }, { -35195, 10, -4 }, { -14616, 10, -4 }, { -10988, 10, -4 }, { -1737, 10, -4 }, { 408, 10, -3 }, { 16189, 10, -4 }, { -3551, 10, -4 }, { -1184, 10, -3 }, { 27553, 10, -4 }, { 16535, 10, -4 }, { 39261, 10, -4 }, { 28242, 10, -4 }, { 39605, 10, -4 }, { -19227, 10, -4 }, { 18088, 10, -4 }, { 62276, 10, -4 }, { -38761, 10, -4 }, { -4438, 10, -3 }, { -33732, 10, -4 }, { -37715, 10, -4 }, { -29109, 10, -4 }, { -2958, 10, -3 }, { -15914, 10, -4 }, { 3226, 10, -4 }, { -16995, 10, -4 }, { 27868, 10, -4 }, { 7827, 10, -4 }, { 47704, 10, -4 }, { 28471, 10, -4 }, { -2905, 10, -3 }, { -19508, 10, -4 }, { -16306, 10, -4 }, { 26121, 10, -4 }, { 13234, 10, -4 }, { 22783, 10, -4 }, { 60287, 10, -4 }, { 65652, 10, -4 }, { 70474, 10, -4 } }, y { { 4208, 10, -3 }, { -30202, 10, -4 }, { -38364, 10, -4 }, { 10094, 10, -4 }, { -4293, 10, -4 }, { 6633, 10, -4 }, { 21475, 10, -4 }, { -7544, 10, -4 }, { -15724, 10, -4 }, { 28942, 10, -4 }, { 31623, 10, -4 }, { -19237, 10, -4 }, { 1433, 10, -3 }, { -19817, 10, -4 }, { -26843, 10, -4 }, { -30936, 10, -4 }, { 25855, 10, -4 }, { 18084, 10, -4 }, { -27424, 10, -4 }, { 43532, 10, -4 }, { 21927, 10, -4 }, { 672, 10, -3 }, { 14406, 10, -4 }, { -8, 10, -2 }, { 3044, 10, -4 }, { -25623, 10, -4 }, { -42138, 10, -4 }, { 2, 10, -2 }, { -9939, 10, -4 }, { -9844, 10, -4 }, { 31872, 10, -4 }, { 34979, 10, -4 }, { 10985, 10, -4 }, { -15817, 10, -4 }, { -17114, 10, -4 }, { -3023, 10, -3 }, { 52733, 10, -4 }, { 3049, 10, -3 }, { 3577, 10, -4 }, { 17912, 10, -4 }, { -96, 10, -2 }, { -29959, 10, -4 }, { -14684, 10, -4 }, { -29189, 10, -4 }, { -47969, 10, -4 }, { -48674, 10, -4 }, { -33423, 10, -4 }, { -122, 10, -4 }, { 10082, 10, -4 }, { -6793, 10, -4 } }, z { { -606, 10, -3 }, { -21624, 10, -4 }, { -2484, 10, -4 }, { -9849, 10, -4 }, { 3306, 10, -4 }, { 12166, 10, -4 }, { 2412, 10, -4 }, { 12688, 10, -4 }, { 8623, 10, -4 }, { 295, 10, -3 }, { 236, 10, -4 }, { -4753, 10, -4 }, { 818, 10, -4 }, { 18226, 10, -4 }, { -8527, 10, -4 }, { 1076, 10, -4 }, { -574, 10, -4 }, { 433, 10, -4 }, { 14453, 10, -4 }, { -4358, 10, -4 }, { -6687, 10, -4 }, { 8515, 10, -4 }, { -5722, 10, -4 }, { 9479, 10, -4 }, { 2361, 10, -4 }, { -30803, 10, -4 }, { 7938, 10, -4 }, { -4238, 10, -4 }, { 2296, 10, -3 }, { 6281, 10, -4 }, { 13239, 10, -4 }, { -3608, 10, -4 }, { 2046, 10, -3 }, { -11772, 10, -4 }, { 28673, 10, -4 }, { 22441, 10, -4 }, { -6726, 10, -4 }, { -13354, 10, -4 }, { 1421, 10, -3 }, { -1156, 10, -3 }, { 1584, 10, -3 }, { -28639, 10, -4 }, { -31319, 10, -4 }, { -40736, 10, -4 }, { 3314, 10, -4 }, { 15266, 10, -4 }, { 12605, 10, -4 }, { -15003, 10, -4 }, { -932, 10, -4 }, { -2293, 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 "010C5B8A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898588, 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 { 45678, 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 { "10616163 171 18334861558744727136", "11014199 57 17690844879775523650", "11513181 2 17984131570026065463", "12156800 1 16524762023098749857", "12553582 1 17977666742608069864", "12788726 201 18408318866040443376", "13122387 1 18336832983098480537", "14114206 34 17969205875978107324", "14251757 5 18191043372516443556", "14279260 333 17967251980303644146", "14647877 51 17833834868013676194", "14659021 117 18125422353864965616", "15274700 242 18040708178869946634", "15420108 30 17987809501557336171", "19311894 1 18120373414073035690", "19319366 153 17388264704238822992", "20764821 26 18338249214262400030", "20775438 99 16687912214337018327", "20905425 154 18122352268112835139", "21315764 21 17172322746162232718", "21344244 246 18265603309359755221", "22113638 7 18338512044934024561", "238918 7 18271807861648530598", "3298306 158 18336829667357243837", "338550 245 18262525776202898486", "35225 105 18336815442483621421", "3882209 13 17261562576602542266", "437795 83 15899028581411532342", "463206 1 16536807933533151310", "6287921 2 17481976836225292875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54664, 10, -2 }, { 782, 10, -2 }, { 656, 10, -2 }, { 163, 10, -2 }, { 1037, 10, -2 }, { 8, 10, -1 }, { -106, 10, -2 }, { 35, 10, -2 }, { -5, 10, -2 }, { -213, 10, -2 }, { -97, 10, -2 }, { -148, 10, -2 }, { -175, 10, -2 }, { -103, 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 { 1157453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 42, 5, 67, 52, 26, 9, 37, 19, 93, 62, 96, 38, 30, 81, 86, 41, 39, 61, 48, 17, 54, 58, 51, 34, 88, 90, 40, 55, 23, 10, 25, 91, 7, 16, 57, 18, 1, 43, 87, 3, 68, 60, 56, 79, 22, 6, 80, 14, 12, 63, 27, 32, 59, 76, 36, 28, 89, 4, 21, 11, 50, 20, 8, 64, 33, 94, 15, 47, 84, 74, 83, 95, 53, 49, 77, 92, 29, 82, 45, 35, 66, 13, 72, 24, 65, 69, 71, 85, 70, 73, 78, 75, 31, 44, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.24", "11 0.05", "12 -0.15", "13 0.57", "14 -0.15", "15 0.08", "16 0.08", "17 0.33", "18 0.05", "19 -0.15", "2 -0.36", "20 -0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.36", "6 -0.73", "7 -0.57", "8 0.44", "9 -0.14" } }, { 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 { 9, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 11 17 20 rings", "6 18 21 22 23 24 25 rings", "6 9 12 14 15 16 19 rings" } } }, count { heavy-atom 28, 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 2 } } }