PC-Compounds ::= { { id { id cid 20970002 }, 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, 51, 52, 53 }, element { s, o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 2, 3, 7, 16, 18, 28, 23, 24, 10, 42, 20, 23, 24, 26, 30, 11, 12, 31, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 17, 18, 19, 43, 21, 20, 22, 44, 45, 22, 47, 46, 25, 26, 26, 27, 29, 48, 49, 50, 51, 30, 52, 53 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 51, 52, 53 }, conformers { { x { { -31972, 10, -4 }, { -26582, 10, -4 }, { -43967, 10, -4 }, { -34369, 10, -4 }, { 20399, 10, -4 }, { 36225, 10, -4 }, { -34132, 10, -4 }, { 25665, 10, -4 }, { 4958, 10, -3 }, { -22712, 10, -4 }, { -19498, 10, -4 }, { -26118, 10, -4 }, { -30182, 10, -4 }, { -36767, 10, -4 }, { -33037, 10, -4 }, { -19327, 10, -4 }, { -6561, 10, -4 }, { -21979, 10, -4 }, { 3553, 10, -4 }, { 17203, 10, -4 }, { -11864, 10, -4 }, { 902, 10, -4 }, { 26292, 10, -4 }, { 34137, 10, -4 }, { 35929, 10, -4 }, { 40605, 10, -4 }, { 40596, 10, -4 }, { -36137, 10, -4 }, { 50011, 10, -4 }, { 54108, 10, -4 }, { -13891, 10, -4 }, { -9916, 10, -4 }, { -18201, 10, -4 }, { -17006, 10, -4 }, { -29504, 10, -4 }, { -26841, 10, -4 }, { -39437, 10, -4 }, { -46427, 10, -4 }, { -38075, 10, -4 }, { -41159, 10, -4 }, { -24181, 10, -4 }, { -42356, 10, -4 }, { -4339, 10, -4 }, { 16516, 10, -4 }, { 21951, 10, -4 }, { 8698, 10, -4 }, { -1316, 10, -3 }, { 37193, 10, -4 }, { -3464, 10, -3 }, { -29922, 10, -4 }, { -46563, 10, -4 }, { 54114, 10, -4 }, { 61423, 10, -4 } }, y { { 5706, 10, -4 }, { 1927, 10, -4 }, { 13818, 10, -4 }, { 19327, 10, -4 }, { -3876, 10, -4 }, { 20983, 10, -4 }, { -8177, 10, -4 }, { 11924, 10, -4 }, { -4777, 10, -4 }, { -17445, 10, -4 }, { -1808, 10, -3 }, { -31224, 10, -4 }, { -25479, 10, -4 }, { -38553, 10, -4 }, { -393, 10, -2 }, { 14295, 10, -4 }, { 15211, 10, -4 }, { 20111, 10, -4 }, { 21944, 10, -4 }, { 22922, 10, -4 }, { 26842, 10, -4 }, { 2776, 10, -3 }, { -145, 10, -4 }, { 12161, 10, -4 }, { -8297, 10, -4 }, { -88, 10, -3 }, { -21078, 10, -4 }, { 25573, 10, -4 }, { -25787, 10, -4 }, { -17406, 10, -4 }, { -13724, 10, -4 }, { -2327, 10, -3 }, { -8022, 10, -4 }, { -37341, 10, -4 }, { -30305, 10, -4 }, { -26498, 10, -4 }, { -1961, 10, -3 }, { -33475, 10, -4 }, { -48686, 10, -4 }, { -44045, 10, -4 }, { -45659, 10, -4 }, { -9113, 10, -4 }, { 10723, 10, -4 }, { 23132, 10, -4 }, { 32325, 10, -4 }, { 3303, 10, -3 }, { 31598, 10, -4 }, { -27259, 10, -4 }, { 36408, 10, -4 }, { 20886, 10, -4 }, { 23971, 10, -4 }, { -35787, 10, -4 }, { -20871, 10, -4 } }, z { { 14585, 10, -4 }, { 2751, 10, -3 }, { 13768, 10, -4 }, { -12304, 10, -4 }, { 23185, 10, -4 }, { -1262, 10, -3 }, { 5073, 10, -4 }, { 6442, 10, -4 }, { -1383, 10, -3 }, { 2836, 10, -4 }, { -12111, 10, -4 }, { 8553, 10, -4 }, { -20158, 10, -4 }, { 397, 10, -4 }, { -14374, 10, -4 }, { 5706, 10, -4 }, { 11251, 10, -4 }, { -6692, 10, -4 }, { 4401, 10, -4 }, { 10329, 10, -4 }, { -13544, 10, -4 }, { -7997, 10, -4 }, { 13216, 10, -4 }, { -4509, 10, -4 }, { 5885, 10, -4 }, { -4733, 10, -4 }, { 7846, 10, -4 }, { -25003, 10, -4 }, { -1319, 10, -4 }, { -11791, 10, -4 }, { 8164, 10, -4 }, { -13428, 10, -4 }, { -1625, 10, -3 }, { 8717, 10, -4 }, { 18943, 10, -4 }, { -30549, 10, -4 }, { -20424, 10, -4 }, { 1484, 10, -4 }, { 4365, 10, -4 }, { -19995, 10, -4 }, { -1558, 10, -3 }, { -995, 10, -4 }, { 20891, 10, -4 }, { 21275, 10, -4 }, { 7271, 10, -4 }, { -13435, 10, -4 }, { -23202, 10, -4 }, { 16064, 10, -4 }, { -24427, 10, -4 }, { -32709, 10, -4 }, { -27944, 10, -4 }, { -369, 10, -4 }, { -19029, 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 "013FFA1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594424, 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 { 55957, 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 { "107951 10 17096935642480306305", "10928967 22 18411709806797510994", "11552529 35 17988084507695860747", "11621639 254 17535220996465734404", "12422481 6 18128553716069158171", "12633046 712 17846502543055812520", "12633257 1 18059023791097429032", "14114206 34 17603299345440843026", "14251757 5 18336272241074961730", "14279260 333 17243021138593557114", "15537594 2 18265073417241862914", "17809404 112 17700379693765326986", "18603816 31 16628833964365153174", "20764821 26 18128543652359605102", "20775438 99 17836037429973659997", "20775530 9 18269555103477051834", "21344244 181 18267276821801907453", "22393880 68 17314237670422939152", "23379529 103 18270695156044914094", "23559900 14 18041278747758539056", "26353 1 17386837495027920725", "2818148 4 18340497754380419532", "3298306 158 17973711498745901701", "3737641 26 18196659711980795662", "44062 13 18410854352095541695", "463206 1 18340480059136408346", "4742675 86 9223227438407229243", "508706 21 17916875616407595534", "563151 248 17275102817827800741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57695, 10, -2 }, { 1054, 10, -2 }, { 482, 10, -2 }, { 21, 10, -1 }, { 1012, 10, -2 }, { 292, 10, -2 }, { -7, 10, -2 }, { 649, 10, -2 }, { 223, 10, -2 }, { -448, 10, -2 }, { 185, 10, -2 }, { -151, 10, -2 }, { -41, 10, -2 }, { 4, 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 { 1238424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3211, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 27, 73, 12, 57, 133, 109, 105, 124, 107, 111, 135, 8, 39, 131, 50, 126, 121, 80, 89, 88, 17, 125, 36, 71, 32, 21, 119, 122, 6, 128, 62, 28, 41, 42, 58, 83, 103, 66, 104, 77, 99, 26, 87, 117, 52, 96, 110, 45, 64, 49, 97, 44, 51, 81, 85, 67, 98, 74, 63, 65, 47, 116, 20, 18, 136, 120, 92, 95, 13, 134, 24, 23, 3, 113, 60, 127, 69, 100, 90, 35, 25, 59, 106, 29, 102, 14, 70, 19, 7, 115, 79, 61, 34, 37, 16, 72, 93, 48, 82, 38, 46, 132, 76, 9, 54, 30, 84, 94, 10, 31, 86, 101, 5, 22, 40, 114, 91, 78, 123, 118, 55, 53, 11, 43, 112, 130, 33, 15, 56, 75, 108, 4, 2, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "10 0.36", "16 -0.01", "17 -0.15", "18 0.08", "19 -0.14", "2 -0.65", "20 0.44", "21 -0.15", "22 -0.15", "23 0.54", "24 0.54", "25 0.09", "26 0.4", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.65", "30 0.16", "4 -0.36", "42 0.42", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "6 -0.57", "7 -0.91", "8 -0.42", "9 -0.62" } }, { 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 { 74, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "5 8 23 24 25 26 rings", "6 10 11 12 13 14 15 rings", "6 16 17 18 19 21 22 rings", "6 9 25 26 27 29 30 rings" } } }, count { heavy-atom 30, 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 1 } } }