PC-Compounds ::= { { id { id cid 70354517 }, 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 { 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, c, h, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 23, 26, 7, 10, 16, 14, 19, 41, 6, 7, 8, 10, 12, 13, 9, 27, 28, 11, 29, 30, 15, 13, 31, 32, 14, 33, 34, 35, 36, 17, 37, 18, 38, 18, 39, 40, 20, 42, 43, 21, 22, 23, 44, 24, 45, 25, 25, 46, 47, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { -59858, 10, -4 }, { 69553, 10, -4 }, { -39805, 10, -4 }, { 19332, 10, -4 }, { -25005, 10, -4 }, { -18316, 10, -4 }, { -38204, 10, -4 }, { -19599, 10, -4 }, { -30965, 10, -4 }, { -2753, 10, -3 }, { -42604, 10, -4 }, { -4097, 10, -4 }, { -48058, 10, -4 }, { 535, 10, -3 }, { -26831, 10, -4 }, { -51191, 10, -4 }, { -3782, 10, -3 }, { -50457, 10, -4 }, { 28029, 10, -4 }, { 42535, 10, -4 }, { 49408, 10, -4 }, { 49102, 10, -4 }, { 62849, 10, -4 }, { 62543, 10, -4 }, { 69416, 10, -4 }, { 62222, 10, -4 }, { -12191, 10, -4 }, { -1457, 10, -3 }, { -27157, 10, -4 }, { -34654, 10, -4 }, { -39419, 10, -4 }, { -50749, 10, -4 }, { -1449, 10, -4 }, { -2428, 10, -4 }, { 4017, 10, -4 }, { 2512, 10, -4 }, { -1747, 10, -3 }, { -60421, 10, -4 }, { -37491, 10, -4 }, { -59057, 10, -4 }, { 20532, 10, -4 }, { 2681, 10, -3 }, { 25284, 10, -4 }, { 4381, 10, -3 }, { 43868, 10, -4 }, { 67656, 10, -4 }, { 79885, 10, -4 }, { 69095, 10, -4 }, { 53989, 10, -4 }, { 5885, 10, -3 } }, y { { -14329, 10, -4 }, { -1447, 10, -3 }, { 6841, 10, -4 }, { 4317, 10, -4 }, { -9937, 10, -4 }, { 2013, 10, -4 }, { -6819, 10, -4 }, { -238, 10, -2 }, { -33992, 10, -4 }, { 12211, 10, -4 }, { -30915, 10, -4 }, { 331, 10, -3 }, { -16744, 10, -4 }, { 2734, 10, -4 }, { 26262, 10, -4 }, { 14792, 10, -4 }, { 33847, 10, -4 }, { 28021, 10, -4 }, { 3631, 10, -4 }, { 5171, 10, -4 }, { -5485, 10, -4 }, { 17249, 10, -4 }, { -4065, 10, -4 }, { 1867, 10, -3 }, { 8014, 10, -4 }, { -26526, 10, -4 }, { -25494, 10, -4 }, { -25241, 10, -4 }, { -44088, 10, -4 }, { -33826, 10, -4 }, { -32027, 10, -4 }, { -38002, 10, -4 }, { -4687, 10, -4 }, { 12689, 10, -4 }, { -6873, 10, -4 }, { 10616, 10, -4 }, { 30811, 10, -4 }, { 10065, 10, -4 }, { 44555, 10, -4 }, { 34491, 10, -4 }, { 13305, 10, -4 }, { -599, 10, -3 }, { 11382, 10, -4 }, { -14643, 10, -4 }, { 25641, 10, -4 }, { 28074, 10, -4 }, { 9181, 10, -4 }, { -33716, 10, -4 }, { -25039, 10, -4 }, { -30911, 10, -4 } }, z { { 7494, 10, -4 }, { -7848, 10, -4 }, { -587, 10, -4 }, { -849, 10, -4 }, { -1879, 10, -4 }, { -5353, 10, -4 }, { 1069, 10, -4 }, { -1225, 10, -4 }, { -2689, 10, -4 }, { -4528, 10, -4 }, { 6799, 10, -4 }, { -9151, 10, -4 }, { 5049, 10, -4 }, { 3003, 10, -4 }, { -6819, 10, -4 }, { 1132, 10, -4 }, { -515, 10, -3 }, { -1044, 10, -4 }, { 10806, 10, -4 }, { 7075, 10, -4 }, { 1264, 10, -4 }, { 9436, 10, -4 }, { -2188, 10, -4 }, { 5987, 10, -4 }, { 172, 10, -4 }, { -9976, 10, -4 }, { -9113, 10, -4 }, { 8412, 10, -4 }, { -783, 10, -4 }, { -1303, 10, -3 }, { 17228, 10, -4 }, { 4938, 10, -4 }, { -16189, 10, -4 }, { -14594, 10, -4 }, { 8129, 10, -4 }, { 101, 10, -2 }, { -9869, 10, -4 }, { 421, 10, -3 }, { -6833, 10, -4 }, { 189, 10, -4 }, { -5519, 10, -4 }, { 15954, 10, -4 }, { 18079, 10, -4 }, { -333, 10, -4 }, { 13938, 10, -4 }, { 7821, 10, -4 }, { -2494, 10, -4 }, { -14554, 10, -4 }, { -17046, 10, -4 }, { -523, 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 "0431865500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 571678, 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 { 45852, 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 { "10319926 262 18411971456262446016", "10411042 1 17976539731054329523", "10595046 47 18260828258929683168", "10835480 77 18272363179666872880", "11056379 131 18334855026320612849", "11273773 46 18056487154097500214", "11315181 36 18040432234867198141", "11524674 6 17346880069906322951", "11545043 162 18341891900822866464", "12107183 9 17973710390565173394", "13782708 43 17845931939249260094", "14341114 176 18413389864959485656", "14420673 8 18338519634262536598", "14844126 61 18262519312224273523", "14933364 13 18411982464522529768", "15042514 8 18335703905733353859", "15183329 4 16845573102483737480", "15230672 131 18192149296547093370", "15348495 7 18341891905328973024", "15352257 5 18341898506789009854", "15361156 5 18191875728420142726", "15419008 42 18056755426175256046", "15537594 2 17385720262385868040", "15799311 1 17603585193285222378", "15927050 60 18339636729750699159", "17844677 252 18410295839392047680", "18927931 339 18336546114144032047", "19377110 9 17458891704874160440", "21033648 29 17917130784941707056", "21236236 1 18410853278743756841", "21279426 13 18270965648700350598", "21315759 148 18410574024481474666", "21792961 116 17917998265915432432", "2297311 6 18408324410310283761", "2303208 19 18343872121506986454", "23081809 10 17167857557208027472", "23559900 14 18342450452640424264", "2747138 104 18041851734596546003", "335507 130 18336270149852786508", "3383291 50 17896044394142247411", "4073 2 18334859442122162258", "4098825 35 18410013243824225888", "4144715 1 18410580617008705088", "497634 4 18114176458172339908", "5104073 3 18338221727015226192", "5265222 85 18268998742794487398", "59755656 520 18336541608559645949", "9896288 288 18260835869833220147", "9995097 60 18272369746344281670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 1965, 10, -2 }, { 379, 10, -2 }, { 92, 10, -2 }, { 3123, 10, -2 }, { 75, 10, -2 }, { -2, 10, -2 }, { 84, 10, -2 }, { -57, 10, -2 }, { -536, 10, -2 }, { 38, 10, -2 }, { 47, 10, -2 }, { 5, 10, -2 }, { 273, 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 { 1113094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 35, 82, 83, 278, 273, 236, 227, 237, 23, 185, 153, 125, 14, 108, 75, 181, 276, 275, 136, 4, 41, 184, 156, 7, 241, 242, 221, 191, 17, 12, 111, 54, 63, 179, 157, 22, 232, 254, 176, 200, 240, 73, 194, 5, 218, 207, 189, 61, 219, 2, 164, 190, 151, 251, 231, 206, 204, 67, 104, 144, 140, 269, 247, 1, 62, 213, 243, 177, 211, 210, 124, 44, 233, 19, 228, 267, 149, 68, 225, 80, 128, 172, 15, 146, 64, 30, 84, 29, 195, 182, 163, 10, 105, 202, 216, 34, 271, 99, 209, 11, 277, 198, 265, 66, 38, 58, 138, 117, 72, 193, 98, 150, 212, 100, 160, 246, 71, 167, 197, 78, 92, 33, 16, 13, 162, 215, 139, 223, 74, 222, 122, 110, 155, 37, 47, 147, 40, 217, 245, 95, 101, 174, 152, 238, 274, 239, 87, 55, 28, 161, 39, 229, 250, 249, 120, 145, 106, 60, 196, 203, 224, 49, 248, 170, 214, 220, 65, 188, 91, 53, 8, 79, 226, 18, 127, 112, 253, 154, 9, 129, 175, 166, 109, 262, 32, 252, 266, 6, 70, 56, 192, 270, 258, 45, 199, 142, 25, 230, 255, 169, 158, 27, 131, 135, 50, 260, 201, 21, 20, 134, 119, 263, 59, 36, 26, 205, 261, 257, 81, 77, 57, 264, 183, 133, 141, 272, 43, 259, 76, 31, 88, 24, 171, 121, 46, 148, 96, 103, 86, 116, 93, 186, 69, 235, 48, 85, 114, 178, 97, 123, 180, 132, 107, 159, 42, 187, 52, 94, 90, 168, 268, 102, 244, 130, 143, 173, 165, 51, 234, 256, 208, 137, 113, 126, 118, 115, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.2", "11 0.06", "12 0.18", "13 0.59", "14 0.27", "15 -0.11", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.41", "2 -0.36", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.28", "3 0.33", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.18", "6 -0.18", "7 -0.24", "8 0.18" } }, { 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 { 66, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "5 3 5 6 7 10 rings", "6 20 21 22 23 24 25 rings", "6 3 10 15 16 17 18 rings", "6 5 7 8 9 11 13 rings" } } }, count { heavy-atom 26, 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 } } }