PC-Compounds ::= { { id { id cid 24790240 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 10, 12, 17, 23, 7, 10, 11, 12, 14, 16, 7, 8, 12, 27, 28, 29, 9, 30, 31, 10, 32, 33, 13, 34, 35, 15, 36, 37, 17, 38, 39, 18, 19, 40, 41, 42, 20, 21, 43, 22, 44, 24, 45, 25, 46, 25, 47, 24, 26, 48, 49, 50, 51, 52 }, order { double, 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, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 27, 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 }, conformers { { x { { 12666, 10, -4 }, { -12606, 10, -4 }, { -43598, 10, -4 }, { 12395, 10, -4 }, { -28656, 10, -4 }, { -7455, 10, -4 }, { 7225, 10, -4 }, { -10188, 10, -4 }, { -6449, 10, -4 }, { 7212, 10, -4 }, { 25113, 10, -4 }, { -16396, 10, -4 }, { 37053, 10, -4 }, { -38296, 10, -4 }, { 50255, 10, -4 }, { -32735, 10, -4 }, { -48169, 10, -4 }, { 5724, 10, -3 }, { 55475, 10, -4 }, { -61376, 10, -4 }, { 69445, 10, -4 }, { 67681, 10, -4 }, { -54, 10, -1 }, { -65163, 10, -4 }, { 74665, 10, -4 }, { -51338, 10, -4 }, { -896, 10, -3 }, { 8955, 10, -4 }, { 13282, 10, -4 }, { -4301, 10, -4 }, { -20706, 10, -4 }, { -6716, 10, -4 }, { -13813, 10, -4 }, { 24856, 10, -4 }, { 26109, 10, -4 }, { 36017, 10, -4 }, { 37193, 10, -4 }, { -32859, 10, -4 }, { -43387, 10, -4 }, { -29743, 10, -4 }, { -28208, 10, -4 }, { -43625, 10, -4 }, { 53264, 10, -4 }, { 50115, 10, -4 }, { -67521, 10, -4 }, { 74881, 10, -4 }, { 71743, 10, -4 }, { -74832, 10, -4 }, { 84167, 10, -4 }, { -48472, 10, -4 }, { -43198, 10, -4 }, { -60187, 10, -4 } }, y { { -22903, 10, -4 }, { 29, 10, -2 }, { -8003, 10, -4 }, { -82, 10, -3 }, { 1744, 10, -3 }, { 13582, 10, -4 }, { 12792, 10, -4 }, { 4038, 10, -4 }, { -10193, 10, -4 }, { -11836, 10, -4 }, { -2031, 10, -4 }, { 10782, 10, -4 }, { 1293, 10, -4 }, { 15638, 10, -4 }, { 331, 10, -4 }, { 26676, 10, -4 }, { 474, 10, -3 }, { -11741, 10, -4 }, { 11513, 10, -4 }, { 4804, 10, -4 }, { -12631, 10, -4 }, { 10622, 10, -4 }, { -16165, 10, -4 }, { -8771, 10, -4 }, { -145, 10, -3 }, { -30607, 10, -4 }, { 23893, 10, -4 }, { 18238, 10, -4 }, { 17584, 10, -4 }, { 7138, 10, -4 }, { 4217, 10, -4 }, { -164, 10, -2 }, { -14366, 10, -4 }, { 4437, 10, -4 }, { -12304, 10, -4 }, { 114, 10, -2 }, { -5365, 10, -4 }, { 12948, 10, -4 }, { 25145, 10, -4 }, { 23285, 10, -4 }, { 36423, 10, -4 }, { 27781, 10, -4 }, { -20525, 10, -4 }, { 20967, 10, -4 }, { 13534, 10, -4 }, { -22033, 10, -4 }, { 19327, 10, -4 }, { -1265, 10, -3 }, { -2144, 10, -4 }, { -33584, 10, -4 }, { -33288, 10, -4 }, { -36376, 10, -4 } }, z { { 12666, 10, -4 }, { -9553, 10, -4 }, { -10064, 10, -4 }, { 5514, 10, -4 }, { -1109, 10, -4 }, { 109, 10, -2 }, { 7013, 10, -4 }, { 22397, 10, -4 }, { 18663, 10, -4 }, { 12284, 10, -4 }, { -1492, 10, -4 }, { -847, 10, -4 }, { 7423, 10, -4 }, { -11935, 10, -4 }, { 18, 10, -3 }, { 9399, 10, -4 }, { -891, 10, -3 }, { -11, 10, -4 }, { -6322, 10, -4 }, { -5067, 10, -4 }, { -6706, 10, -4 }, { -13016, 10, -4 }, { -6923, 10, -4 }, { -3777, 10, -4 }, { -13209, 10, -4 }, { -7498, 10, -4 }, { 1425, 10, -3 }, { -2348, 10, -4 }, { 14802, 10, -4 }, { 31126, 10, -4 }, { 25437, 10, -4 }, { 27699, 10, -4 }, { 11693, 10, -4 }, { -10345, 10, -4 }, { -5214, 10, -4 }, { 11574, 10, -4 }, { 16153, 10, -4 }, { -21068, 10, -4 }, { -13884, 10, -4 }, { 19317, 10, -4 }, { 7346, 10, -4 }, { 9478, 10, -4 }, { 5003, 10, -4 }, { -626, 10, -3 }, { -3394, 10, -4 }, { -686, 10, -3 }, { -18085, 10, -4 }, { -907, 10, -4 }, { -18423, 10, -4 }, { -17632, 10, -4 }, { -691, 10, -4 }, { -464, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A44E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 527979, 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 { 30448, 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 { "10554248 39 17458350702768227390", "10838868 229 9797765136775232220", "11524674 6 15626221338408524581", "117089 54 17975697504989710763", "11961588 58 17312820502728984984", "12166972 35 18343586257069262560", "12645989 146 18263086531459368606", "12760667 363 14476960077777142124", "12988421 55 12540972937915865053", "13103583 49 13038902270231659773", "13257819 101 13262668236528575243", "13583140 156 13695880215940143529", "13631057 29 18411131459733882559", "13668630 136 17846504691303864572", "13673619 4 17203887474728282633", "13690498 29 18337381734728564423", "13782708 43 16917057876242424062", "13941219 33 11959735953818138164", "14251764 30 17418085572671386551", "14347424 109 9295293825039732500", "14466204 15 8935003693785379239", "14767858 380 18187362142513221852", "14856354 85 18202567289557483061", "14930077 153 18191030208199127582", "14931854 50 18188473762561783991", "14955137 171 17489581311803865657", "15003188 100 18113902689121514044", "15021287 119 14405186187698645395", "15082195 135 18187936135740470412", "15119646 57 15720491181000388543", "15142383 8 11169910598590540542", "15183329 4 18411136926831877738", "15461852 350 12901556745172713441", "16994733 274 16081357519712272069", "21150785 3 18335142003625294052", "21403212 168 11383840355303206501", "21521239 73 18408600379275947652", "2303208 19 17203321221881498896", "23035841 295 18130786750552911679", "23198884 109 17967814937781155118", "23559900 14 18269823359251385321", "2838139 119 16660360359872994316", "3117164 225 9655279445841508838", "4107672 100 18409162187348726693", "4258327 124 17023766631307260790", "4325135 7 18408323276333338461", "445580 160 18130788975167130143", "484989 97 18189344635129819954", "497634 4 18411135792976570125", "504843 32 14418139534523039641", "513202 73 14764351535294807411", "5207 217 17240482524461660649", "54039377 194 18335146440558950419", "6009941 240 16845021126276830809", "9981440 41 9367073315687635901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 1973, 10, -2 }, { 231, 10, -2 }, { 157, 10, -2 }, { 1783, 10, -2 }, { 57, 10, -2 }, { -57, 10, -2 }, { 509, 10, -2 }, { 1143, 10, -2 }, { -316, 10, -2 }, { -9, 10, -2 }, { 3, 10, -2 }, { 1, 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 { 1069343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 284, 10, 0 } } } } }, 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, 69, 58, 44, 129, 123, 265, 89, 42, 31, 237, 65, 49, 233, 82, 160, 88, 138, 252, 248, 229, 5, 135, 210, 166, 32, 276, 120, 38, 223, 33, 140, 60, 2, 239, 192, 179, 48, 118, 95, 14, 152, 255, 263, 64, 137, 284, 181, 103, 186, 144, 24, 85, 215, 56, 279, 149, 246, 119, 275, 249, 216, 102, 285, 235, 15, 173, 61, 74, 290, 170, 176, 178, 220, 158, 291, 280, 36, 113, 228, 226, 34, 3, 99, 83, 21, 274, 289, 86, 185, 268, 20, 8, 238, 4, 81, 62, 28, 187, 242, 161, 200, 13, 245, 199, 80, 190, 148, 224, 236, 218, 11, 23, 59, 227, 260, 202, 164, 198, 7, 115, 16, 251, 264, 195, 93, 106, 77, 121, 211, 157, 151, 231, 130, 182, 110, 98, 286, 177, 68, 127, 203, 232, 107, 281, 219, 97, 90, 205, 243, 70, 47, 35, 214, 75, 247, 116, 122, 22, 71, 132, 282, 63, 283, 204, 94, 254, 183, 12, 180, 159, 136, 96, 45, 17, 104, 225, 174, 66, 156, 139, 147, 142, 67, 213, 167, 150, 72, 25, 194, 258, 84, 79, 184, 146, 256, 270, 117, 145, 114, 257, 9, 39, 277, 105, 267, 288, 126, 162, 141, 287, 230, 172, 52, 241, 253, 125, 78, 266, 131, 163, 87, 269, 165, 271, 30, 18, 53, 201, 6, 259, 37, 40, 55, 209, 261, 134, 100, 143, 91, 212, 272, 111, 10, 73, 207, 193, 26, 101, 46, 217, 76, 222, 206, 153, 29, 128, 234, 92, 189, 171, 41, 191, 240, 19, 168, 208, 112, 250, 278, 175, 197, 43, 57, 109, 244, 154, 273, 262, 108, 124, 188, 27, 51, 54, 133, 155, 196, 50, 221, 169 } } } } }, 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 0.57", "11 0.3", "12 0.57", "13 0.14", "14 0.48", "15 -0.14", "16 0.3", "17 -0.04", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.04", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.28", "4 -0.66", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 0.06", "7 0.3", "9 0.06" } }, { 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 { 8, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 3 17 20 23 24 rings", "6 15 18 19 21 22 25 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }