PC-Compounds ::= { { id { id cid 25803 }, 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, 54, 55, 56 }, element { o, 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, h, h, h, 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, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 13, 13, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 12, 16, 28, 14, 21, 25, 17, 28, 12, 15, 17, 14, 17, 35, 28, 55, 56, 11, 12, 13, 14, 18, 30, 31, 19, 20, 16, 32, 33, 21, 34, 36, 37, 38, 22, 41, 23, 42, 39, 40, 24, 43, 24, 44, 47, 26, 45, 46, 27, 48, 49, 29, 50, 51, 52, 53, 54 }, order { double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 21, below 34, parity any, 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, 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, 54, 55, 56 }, conformers { { x { { -1276, 10, -3 }, { 13948, 10, -4 }, { -39915, 10, -4 }, { 37539, 10, -4 }, { 4199, 10, -4 }, { 15774, 10, -4 }, { -3804, 10, -4 }, { -18073, 10, -4 }, { 23135, 10, -4 }, { -28303, 10, -4 }, { -3873, 10, -3 }, { -14363, 10, -4 }, { -31564, 10, -4 }, { -2955, 10, -3 }, { 9743, 10, -4 }, { 14292, 10, -4 }, { -5183, 10, -4 }, { -36438, 10, -4 }, { -25484, 10, -4 }, { -40533, 10, -4 }, { 28379, 10, -4 }, { -28425, 10, -4 }, { -43475, 10, -4 }, { -37421, 10, -4 }, { 50852, 10, -4 }, { 60115, 10, -4 }, { 74668, 10, -4 }, { 17444, 10, -4 }, { 83934, 10, -4 }, { -3835, 10, -3 }, { -48929, 10, -4 }, { 10333, 10, -4 }, { 16545, 10, -4 }, { 7235, 10, -4 }, { -18979, 10, -4 }, { -43981, 10, -4 }, { -3751, 10, -3 }, { -26723, 10, -4 }, { 31403, 10, -4 }, { 28801, 10, -4 }, { -18579, 10, -4 }, { -45622, 10, -4 }, { -23741, 10, -4 }, { -50516, 10, -4 }, { 51464, 10, -4 }, { 53761, 10, -4 }, { -39725, 10, -4 }, { 5904, 10, -3 }, { 56935, 10, -4 }, { 77727, 10, -4 }, { 75737, 10, -4 }, { 8335, 10, -3 }, { 81342, 10, -4 }, { 94301, 10, -4 }, { 26351, 10, -4 }, { 24312, 10, -4 } }, y { { -14784, 10, -4 }, { 10865, 10, -4 }, { -21559, 10, -4 }, { -1079, 10, -4 }, { -11905, 10, -4 }, { 31414, 10, -4 }, { -11531, 10, -4 }, { -15541, 10, -4 }, { 28028, 10, -4 }, { -10102, 10, -4 }, { -16644, 10, -4 }, { -12595, 10, -4 }, { 4986, 10, -4 }, { -16468, 10, -4 }, { -10606, 10, -4 }, { 3811, 10, -4 }, { -12686, 10, -4 }, { -31561, 10, -4 }, { 13821, 10, -4 }, { 9538, 10, -4 }, { 4836, 10, -4 }, { 27435, 10, -4 }, { 23151, 10, -4 }, { 32099, 10, -4 }, { -564, 10, -4 }, { -7017, 10, -4 }, { -6668, 10, -4 }, { 24059, 10, -4 }, { -12733, 10, -4 }, { -12196, 10, -4 }, { -14918, 10, -4 }, { -16092, 10, -4 }, { -15627, 10, -4 }, { 8625, 10, -4 }, { -18084, 10, -4 }, { -35809, 10, -4 }, { -36839, 10, -4 }, { -34226, 10, -4 }, { 15171, 10, -4 }, { -591, 10, -4 }, { 10564, 10, -4 }, { 2916, 10, -4 }, { 34401, 10, -4 }, { 26783, 10, -4 }, { -593, 10, -3 }, { 9882, 10, -4 }, { 42697, 10, -4 }, { -1855, 10, -4 }, { -17365, 10, -4 }, { 3683, 10, -4 }, { -12163, 10, -4 }, { -7237, 10, -4 }, { -23191, 10, -4 }, { -12393, 10, -4 }, { 37548, 10, -4 }, { 21557, 10, -4 } }, z { { -21101, 10, -4 }, { 5039, 10, -4 }, { 15051, 10, -4 }, { -3969, 10, -4 }, { 22062, 10, -4 }, { -5178, 10, -4 }, { 133, 10, -4 }, { 18499, 10, -4 }, { 16341, 10, -4 }, { -307, 10, -3 }, { -12427, 10, -4 }, { -9077, 10, -4 }, { -2228, 10, -4 }, { 10804, 10, -4 }, { -5178, 10, -4 }, { -7372, 10, -4 }, { 1409, 10, -3 }, { -13547, 10, -4 }, { -11056, 10, -4 }, { 7353, 10, -4 }, { -13132, 10, -4 }, { -10292, 10, -4 }, { 8116, 10, -4 }, { -705, 10, -4 }, { -8882, 10, -4 }, { 1327, 10, -4 }, { -3255, 10, -4 }, { 4494, 10, -4 }, { 7161, 10, -4 }, { -2246, 10, -3 }, { -8739, 10, -4 }, { -14649, 10, -4 }, { 1804, 10, -4 }, { -14264, 10, -4 }, { 28296, 10, -4 }, { -20276, 10, -4 }, { -4037, 10, -4 }, { -17774, 10, -4 }, { -15066, 10, -4 }, { -22656, 10, -4 }, { -18759, 10, -4 }, { 14267, 10, -4 }, { -17183, 10, -4 }, { 15547, 10, -4 }, { -18423, 10, -4 }, { -10504, 10, -4 }, { -123, 10, -4 }, { 1095, 10, -3 }, { 311, 10, -3 }, { -5169, 10, -4 }, { -1268, 10, -3 }, { 16609, 10, -4 }, { 91, 10, -2 }, { 3669, 10, -4 }, { 17731, 10, -4 }, { 24064, 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 "000064CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730689, 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 { 55823, 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 { "10165383 225 18115311047357684885", "10291535 26 17560524997309340793", "11007060 377 14707783938736704602", "11135926 11 17095517354644302682", "11315181 36 17894352207176237574", "11578080 2 17417518220091533689", "12107698 1 18340487867260248149", "14251751 93 18334298630408456437", "14466204 15 18412827954435336844", "14713325 29 18343868814255951671", "14856354 85 17603597317703844798", "15183329 4 16950278495643849506", "17093844 174 18341607106094866130", "18393751 57 16689615374585207488", "18769570 83 18337677408482344960", "21033648 29 17845921988284263026", "21236236 1 18335140886517000692", "21304303 282 16413810184317344105", "21756936 100 18260549974723075561", "21987440 362 17614566934724151508", "23559900 14 17532936223449203238", "350125 39 18343024427885417285", "35225 105 15864920975056363449", "392239 28 17678770949612598529", "444769 64 17240763914156275570", "70251023 43 18196646509320295727", "7226269 152 18337108948223175888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54665, 10, -2 }, { 14, 10, 0 }, { 353, 10, -2 }, { 166, 10, -2 }, { 372, 10, -1 }, { 186, 10, -2 }, { 35, 10, -2 }, { -3, 10, 0 }, { 62, 10, -2 }, { -447, 10, -2 }, { -3, 10, -2 }, { -81, 10, -2 }, { -65, 10, -2 }, { -22, 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 { 1135334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3077, 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 { 1, 32, 47, 59, 49, 183, 357, 13, 43, 120, 255, 423, 128, 106, 585, 365, 117, 37, 343, 203, 45, 105, 220, 19, 199, 480, 553, 371, 187, 274, 473, 600, 140, 269, 262, 509, 411, 159, 579, 197, 55, 275, 404, 158, 192, 597, 389, 181, 253, 416, 88, 254, 60, 322, 20, 482, 109, 30, 559, 2, 114, 178, 64, 58, 236, 455, 382, 174, 170, 442, 65, 7, 97, 164, 245, 430, 470, 25, 326, 14, 299, 514, 587, 28, 22, 137, 77, 210, 363, 51, 3, 180, 211, 536, 167, 103, 94, 522, 79, 8, 129, 201, 15, 263, 21, 543, 297, 57, 40, 68, 367, 355, 5, 11, 70, 155, 307, 204, 9, 111, 463, 44, 26, 350, 31, 282, 75, 519, 457, 101, 468, 420, 108, 441, 141, 98, 252, 90, 268, 10, 384, 23, 205, 80, 555, 41, 258, 344, 582, 335, 99, 63, 190, 134, 27, 4, 336, 504, 506, 66, 104, 496, 34, 73, 52, 62, 146, 294, 373, 86, 182, 12, 230, 16, 196, 372 } } } } }, 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 -0.57", "10 0.27", "12 0.57", "13 -0.14", "14 0.57", "15 0.3", "16 0.28", "17 0.69", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.28", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "28 0.78", "3 -0.57", "35 0.37", "4 -0.56", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "5 -0.57", "55 0.37", "56 0.37", "6 -0.57", "7 -0.42", "8 -0.49", "9 -0.8" } }, { 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 { 116, 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 1 acceptor", "1 18 hydrophobe", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 13 19 20 22 23 24 rings", "6 7 8 10 12 14 17 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }