PC-Compounds ::= { { id { id cid 60452427 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 27, 30, 28, 31, 29, 32, 9, 11, 12, 20, 21, 53, 8, 9, 13, 33, 10, 34, 35, 36, 37, 11, 38, 39, 40, 41, 14, 42, 43, 44, 45, 46, 15, 16, 17, 47, 18, 48, 19, 49, 19, 50, 20, 51, 52, 22, 24, 54, 24, 25, 26, 55, 28, 56, 27, 57, 29, 29, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 33, parity any, type tetrahedral }, planar { left 22, ltop 21, lbottom 54, right 24, rtop 55, rbottom 23, parity opposite, type planar } }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 6864, 10, -4 }, { 78219, 10, -4 }, { 58496, 10, -4 }, { 80567, 10, -4 }, { -67418, 10, -4 }, { -408, 10, -4 }, { -84711, 10, -4 }, { -95284, 10, -4 }, { -70734, 10, -4 }, { -91283, 10, -4 }, { -77152, 10, -4 }, { -53883, 10, -4 }, { -88148, 10, -4 }, { -43399, 10, -4 }, { -36299, 10, -4 }, { -40792, 10, -4 }, { -26591, 10, -4 }, { -31085, 10, -4 }, { -23984, 10, -4 }, { -13628, 10, -4 }, { 8586, 10, -4 }, { 2121, 10, -3 }, { 4414, 10, -3 }, { 31217, 10, -4 }, { 45281, 10, -4 }, { 55232, 10, -4 }, { 67466, 10, -4 }, { 57514, 10, -4 }, { 68606, 10, -4 }, { 76198, 10, -4 }, { 62104, 10, -4 }, { 831, 10, -2 }, { -84676, 10, -4 }, { -105043, 10, -4 }, { -96422, 10, -4 }, { -70205, 10, -4 }, { -63573, 10, -4 }, { -98408, 10, -4 }, { -91818, 10, -4 }, { -76948, 10, -4 }, { -7464, 10, -3 }, { -52355, 10, -4 }, { -52203, 10, -4 }, { -88306, 10, -4 }, { -97993, 10, -4 }, { -80797, 10, -4 }, { -38239, 10, -4 }, { -4626, 10, -3 }, { -21175, 10, -4 }, { -29166, 10, -4 }, { -16353, 10, -4 }, { -1281, 10, -3 }, { 1918, 10, -4 }, { 21913, 10, -4 }, { 30162, 10, -4 }, { 36826, 10, -4 }, { 53796, 10, -4 }, { 69004, 10, -4 }, { 73523, 10, -4 }, { 85775, 10, -4 }, { 71949, 10, -4 }, { 54599, 10, -4 }, { 62545, 10, -4 }, { 92996, 10, -4 }, { 83037, 10, -4 }, { 75675, 10, -4 } }, y { { -25617, 10, -4 }, { -13232, 10, -4 }, { 28463, 10, -4 }, { 13997, 10, -4 }, { 832, 10, -4 }, { -8092, 10, -4 }, { 9321, 10, -4 }, { 8368, 10, -4 }, { 11459, 10, -4 }, { -2113, 10, -4 }, { 383, 10, -4 }, { 2699, 10, -4 }, { 20527, 10, -4 }, { -1523, 10, -4 }, { 811, 10, -3 }, { -15071, 10, -4 }, { 4195, 10, -4 }, { -18987, 10, -4 }, { -9353, 10, -4 }, { -13542, 10, -4 }, { -14727, 10, -4 }, { -6945, 10, -4 }, { -5056, 10, -4 }, { -11818, 10, -4 }, { 8659, 10, -4 }, { -12373, 10, -4 }, { -5972, 10, -4 }, { 15061, 10, -4 }, { 7745, 10, -4 }, { -27198, 10, -4 }, { 32582, 10, -4 }, { 1922, 10, -3 }, { -141, 10, -4 }, { 5795, 10, -4 }, { 1809, 10, -3 }, { 21332, 10, -4 }, { 11496, 10, -4 }, { -1994, 10, -4 }, { -12098, 10, -4 }, { 9717, 10, -4 }, { -7777, 10, -4 }, { -3503, 10, -4 }, { 13025, 10, -4 }, { 30276, 10, -4 }, { 18863, 10, -4 }, { 2099, 10, -3 }, { 18698, 10, -4 }, { -2267, 10, -3 }, { 1181, 10, -3 }, { -2958, 10, -3 }, { -994, 10, -3 }, { -24458, 10, -4 }, { 985, 10, -4 }, { 2471, 10, -4 }, { -21444, 10, -4 }, { 14738, 10, -4 }, { -23012, 10, -4 }, { -2909, 10, -3 }, { -32322, 10, -4 }, { -31379, 10, -4 }, { 28639, 10, -4 }, { 29265, 10, -4 }, { 43506, 10, -4 }, { 2387, 10, -3 }, { 112, 10, -2 }, { 26826, 10, -4 } }, z { { -59, 10, -2 }, { 10203, 10, -4 }, { -2688, 10, -4 }, { 5731, 10, -4 }, { 10619, 10, -4 }, { -19285, 10, -4 }, { -5041, 10, -4 }, { 6014, 10, -4 }, { 101, 10, -3 }, { 16344, 10, -4 }, { 21613, 10, -4 }, { 15847, 10, -4 }, { -14836, 10, -4 }, { 5899, 10, -4 }, { -1268, 10, -4 }, { 3845, 10, -4 }, { -10486, 10, -4 }, { -5373, 10, -4 }, { -12538, 10, -4 }, { -22417, 10, -4 }, { -11277, 10, -4 }, { -9766, 10, -4 }, { -175, 10, -4 }, { -2284, 10, -4 }, { -2433, 10, -4 }, { 4067, 10, -4 }, { 6053, 10, -4 }, { -447, 10, -4 }, { 3794, 10, -4 }, { 12278, 10, -4 }, { -15858, 10, -4 }, { 18755, 10, -4 }, { -10628, 10, -4 }, { 1734, 10, -4 }, { 10976, 10, -4 }, { 5801, 10, -4 }, { -7284, 10, -4 }, { 2467, 10, -3 }, { 11822, 10, -4 }, { 27391, 10, -4 }, { 285, 10, -2 }, { 24794, 10, -4 }, { 19202, 10, -4 }, { -9847, 10, -4 }, { -19334, 10, -4 }, { -2294, 10, -3 }, { 224, 10, -4 }, { 9367, 10, -4 }, { -16036, 10, -4 }, { -6863, 10, -4 }, { -32401, 10, -4 }, { -22984, 10, -4 }, { -2321, 10, -3 }, { -1509, 10, -3 }, { 2664, 10, -4 }, { -5533, 10, -4 }, { 5654, 10, -4 }, { 20319, 10, -4 }, { 2974, 10, -4 }, { 15553, 10, -4 }, { -1857, 10, -3 }, { -23102, 10, -4 }, { -1603, 10, -3 }, { 18713, 10, -4 }, { 26204, 10, -4 }, { 21367, 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 "039A6E4B0000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1015471, 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 { 45681, 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 { "10 15 18408326583685067911", "10533779 47 17968668120577424435", "10625338 86 18410856530530379025", "10930396 42 17967809466800227197", "11103572 95 17385724656538735523", "11973863 73 12468628401518115477", "12539747 363 15502380023651637375", "12592606 108 12973896931490752553", "12758862 56 14418143937428928469", "13673619 4 12757152398619404959", "13947947 19 17775281712058786433", "14428016 204 18272097114700218781", "15183329 4 11383842567063430894", "15510800 12 11963387406079984312", "1577012 14 18131346440990418862", "15840311 113 18343589520995845110", "17134984 74 10303817579825265052", "1818759 1 12107787389131422033", "19302320 297 18412547635026933604", "2026 5 11963654609286714904", "21585481 151 16081098073569854235", "21591340 7 18131345315471740399", "21792934 111 17530965778833225101", "21867018 265 11671767291926064513", "22149856 69 17821729429981196814", "24771293 8 17489314058291917009", "3383291 50 14923947873064995697", "3711267 37 17846783996800656849", "4258327 124 17917435362979636055", "5219985 9 13334741223961615295", "54039377 194 11963387436202445907", "6673363 416 15482670191751088923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62511, 10, -2 }, { 3552, 10, -2 }, { 263, 10, -2 }, { 181, 10, -2 }, { 1893, 10, -2 }, { 81, 10, -2 }, { 2, 10, -2 }, { 1604, 10, -2 }, { -1657, 10, -2 }, { -574, 10, -2 }, { 61, 10, -2 }, { 145, 10, -2 }, { 1, 10, -2 }, { -26, 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 { 1306042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 355, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 137, 50, 234, 163, 164, 75, 259, 211, 272, 186, 185, 194, 22, 201, 241, 255, 149, 31, 210, 167, 262, 143, 225, 139, 202, 158, 245, 237, 189, 222, 263, 147, 175, 36, 226, 157, 80, 231, 254, 144, 173, 252, 168, 239, 172, 195, 246, 70, 60, 258, 55, 250, 268, 133, 66, 107, 100, 219, 238, 135, 136, 244, 101, 106, 261, 266, 249, 148, 124, 21, 271, 264, 114, 206, 74, 145, 153, 209, 152, 129, 213, 131, 4, 260, 204, 217, 104, 187, 94, 236, 92, 127, 240, 79, 190, 256, 120, 122, 243, 233, 119, 248, 267, 221, 177, 93, 141, 65, 125, 197, 63, 87, 205, 155, 181, 113, 220, 161, 37, 156, 103, 203, 188, 174, 61, 166, 34, 198, 199, 223, 171, 216, 169, 68, 196, 111, 109, 108, 72, 176, 11, 273, 214, 230, 86, 88, 128, 269, 200, 90, 224, 30, 179, 126, 38, 67, 253, 95, 29, 180, 89, 132, 3, 257, 46, 84, 69, 165, 247, 54, 97, 138, 162, 27, 33, 270, 39, 265, 26, 59, 71, 235, 44, 20, 43, 178, 142, 78, 232, 146, 102, 41, 76, 159, 42, 118, 1, 215, 85, 116, 123, 53, 160, 40, 23, 154, 24, 56, 91, 17, 251, 7, 62, 191, 73, 117, 105, 64, 183, 9, 5, 110, 58, 8, 229, 77, 47, 49, 170, 112, 227, 25, 121, 98, 2, 218, 130, 52, 45, 207, 184, 48, 115, 99, 82, 208, 151, 12, 242, 228, 134, 16, 150, 140, 32, 57, 14, 6, 192, 51, 19, 182, 96, 193, 28, 18, 83, 35, 13, 212, 15, 81 } } } } }, 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 -0.57", "11 0.27", "12 0.41", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.44", "21 0.62", "22 -0.14", "23 0.03", "24 -0.18", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "9 0.27" } }, { 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 { 112, 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 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 14 15 16 17 18 19 rings", "6 23 25 26 27 28 29 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }