PC-Compounds ::= { { id { id cid 20801204 }, 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 }, element { cl, s, o, o, o, o, n, n, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 18, 29, 16, 18, 10, 30, 14, 15, 18, 11, 16, 44, 17, 19, 22, 25, 12, 13, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 17, 20, 21, 23, 21, 45, 24, 25, 46, 47, 26, 48, 27, 49, 28, 27, 50, 51, 30, 52, 53, 54, 55, 31, 32, 33, 56, 34, 57 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, 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, 54, 55, 56, 57 }, conformers { { x { { -11344, 10, -4 }, { 8593, 10, -4 }, { -61543, 10, -4 }, { 4983, 10, -4 }, { -58786, 10, -4 }, { 27048, 10, -4 }, { -41529, 10, -4 }, { -8192, 10, -4 }, { 27415, 10, -4 }, { 34162, 10, -4 }, { -20643, 10, -4 }, { -26574, 10, -4 }, { -30743, 10, -4 }, { -32168, 10, -4 }, { -36278, 10, -4 }, { 4087, 10, -4 }, { 15878, 10, -4 }, { -54337, 10, -4 }, { 36499, 10, -4 }, { 17457, 10, -4 }, { 30464, 10, -4 }, { 29731, 10, -4 }, { 49463, 10, -4 }, { 37704, 10, -4 }, { 25456, 10, -4 }, { 56451, 10, -4 }, { 50681, 10, -4 }, { 12817, 10, -4 }, { -74803, 10, -4 }, { 14352, 10, -4 }, { 4659, 10, -4 }, { -8424, 10, -4 }, { -15311, 10, -4 }, { -7228, 10, -4 }, { -18477, 10, -4 }, { -19088, 10, -4 }, { -34716, 10, -4 }, { -2617, 10, -3 }, { -39093, 10, -4 }, { -37037, 10, -4 }, { -24116, 10, -4 }, { -43991, 10, -4 }, { -28461, 10, -4 }, { -8538, 10, -4 }, { 10151, 10, -4 }, { 24873, 10, -4 }, { 40442, 10, -4 }, { 54084, 10, -4 }, { 33328, 10, -4 }, { 66544, 10, -4 }, { 56313, 10, -4 }, { 3978, 10, -4 }, { -80849, 10, -4 }, { -74466, 10, -4 }, { -79307, 10, -4 }, { -13029, 10, -4 }, { -25676, 10, -4 } }, y { { 73928, 10, -4 }, { 52611, 10, -4 }, { -22334, 10, -4 }, { -13949, 10, -4 }, { 188, 10, -4 }, { 29502, 10, -4 }, { -14398, 10, -4 }, { -21402, 10, -4 }, { -12956, 10, -4 }, { 18266, 10, -4 }, { -20112, 10, -4 }, { -606, 10, -3 }, { -30781, 10, -4 }, { -3787, 10, -4 }, { -28055, 10, -4 }, { -18129, 10, -4 }, { -20294, 10, -4 }, { -11246, 10, -4 }, { -17508, 10, -4 }, { -29755, 10, -4 }, { -28112, 10, -4 }, { -1987, 10, -4 }, { -13096, 10, -4 }, { -34651, 10, -4 }, { 11021, 10, -4 }, { -19729, 10, -4 }, { -30343, 10, -4 }, { 17124, 10, -4 }, { -19952, 10, -4 }, { 28707, 10, -4 }, { 38756, 10, -4 }, { 38961, 10, -4 }, { 50647, 10, -4 }, { 58929, 10, -4 }, { -21695, 10, -4 }, { 1622, 10, -4 }, { -483, 10, -3 }, { -40742, 10, -4 }, { -30868, 10, -4 }, { 6006, 10, -4 }, { -3785, 10, -4 }, { -35451, 10, -4 }, { -29082, 10, -4 }, { -2429, 10, -3 }, { -3716, 10, -3 }, { -3834, 10, -4 }, { -1743, 10, -4 }, { -4852, 10, -4 }, { -42937, 10, -4 }, { -16549, 10, -4 }, { -35346, 10, -4 }, { 13541, 10, -4 }, { -15106, 10, -4 }, { -13843, 10, -4 }, { -2961, 10, -3 }, { 31198, 10, -4 }, { 52807, 10, -4 } }, z { { -13562, 10, -4 }, { -8104, 10, -4 }, { -11411, 10, -4 }, { 26213, 10, -4 }, { -867, 10, -3 }, { -1111, 10, -4 }, { -3208, 10, -4 }, { 8934, 10, -4 }, { 6839, 10, -4 }, { 292, 10, -3 }, { 16164, 10, -4 }, { 14522, 10, -4 }, { 11751, 10, -4 }, { 484, 10, -4 }, { -224, 10, -3 }, { 14655, 10, -4 }, { 6153, 10, -4 }, { -7839, 10, -4 }, { -2451, 10, -4 }, { -3711, 10, -4 }, { -9244, 10, -4 }, { 16011, 10, -4 }, { -5328, 10, -4 }, { -19412, 10, -4 }, { 10006, 10, -4 }, { -15456, 10, -4 }, { -22402, 10, -4 }, { 1078, 10, -3 }, { -16272, 10, -4 }, { 3631, 10, -4 }, { 1158, 10, -4 }, { 5464, 10, -4 }, { 1104, 10, -4 }, { -6369, 10, -4 }, { 268, 10, -2 }, { 16772, 10, -4 }, { 21781, 10, -4 }, { 12011, 10, -4 }, { 18874, 10, -4 }, { -4, 10, -4 }, { -6956, 10, -4 }, { -456, 10, -3 }, { -985, 10, -3 }, { -794, 10, -4 }, { -6687, 10, -4 }, { 25591, 10, -4 }, { 18359, 10, -4 }, { -12, 10, -4 }, { -24905, 10, -4 }, { -17943, 10, -4 }, { -30236, 10, -4 }, { 15849, 10, -4 }, { -8548, 10, -4 }, { -25342, 10, -4 }, { -1871, 10, -3 }, { 11452, 10, -4 }, { 3368, 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 "013D66B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 486467, 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 { 5084, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10556698 54 17466455198697045997", "10815517 723 18126583231859341177", "11093857 51 17838338840976173584", "11374522 363 17471285631876232781", "11386260 185 18339910624367978751", "11445158 3 17765197029800384763", "12788726 201 18189899699438948035", "14114211 80 16683477905310837499", "14289585 56 18200875063188988254", "14556957 393 17903397816540006358", "14681490 219 18410854347942895165", "15081414 286 18265345082075549913", "15082195 135 17980748661296248775", "15264996 19 17903646176854907181", "15444296 8 18199754639475613973", "16988056 13 18337952410420919692", "18365409 1 17904776478966065060", "20775438 99 17335034786696135390", "21344244 181 16832075226651421262", "21857420 4 18335702775608660932", "21860390 5 18338794649318251198", "23559900 14 18340483482357790459", "25223398 141 13710024101718299648", "3388396 114 18121251837700123708", "376196 1 17468184991588874731", "4066623 53 18409163290690714628", "4173938 77 18340770442271372103", "4353968 344 18195553454046458998", "437795 70 18268717108429018359", "46194498 28 18340763836026263991", "5081480 168 18198370461494491683", "53794403 172 18119525690185390303", "54728670 133 17760033624860020088", "6608658 132 18192714437027858945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66202, 10, -2 }, { 1197, 10, -2 }, { 978, 10, -2 }, { 185, 10, -2 }, { 828, 10, -2 }, { 2356, 10, -2 }, { -5, 10, -2 }, { -1735, 10, -2 }, { 904, 10, -2 }, { 837, 10, -2 }, { 395, 10, -2 }, { -62, 10, -2 }, { -13, 10, -1 }, { 163, 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 { 1421651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3697, 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, 24, 118, 78, 43, 116, 33, 75, 22, 55, 66, 108, 87, 95, 60, 61, 102, 9, 16, 72, 109, 36, 86, 128, 54, 11, 25, 18, 96, 13, 90, 114, 81, 83, 64, 21, 111, 58, 94, 122, 73, 17, 76, 69, 5, 59, 97, 79, 45, 14, 93, 115, 19, 125, 41, 100, 98, 85, 74, 40, 127, 99, 48, 82, 37, 77, 67, 68, 27, 29, 103, 105, 53, 47, 31, 91, 3, 123, 20, 70, 124, 12, 28, 120, 106, 112, 121, 89, 113, 92, 26, 42, 80, 49, 6, 57, 56, 32, 10, 88, 38, 52, 119, 101, 84, 62, 63, 8, 117, 107, 7, 44, 51, 110, 30, 71, 4, 23, 15, 126, 34, 39, 104, 2, 65, 35, 46, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.12", "10 -0.41", "11 0.3", "14 0.3", "15 0.3", "16 0.71", "17 -0.24", "18 0.78", "19 -0.15", "2 -0.08", "20 -0.15", "22 0.44", "23 -0.15", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.43", "30 0.14", "31 0.04", "32 -0.15", "33 -0.15", "34 0.16", "4 -0.57", "44 0.37", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "6 -0.02", "7 -0.66", "8 -0.73", "9 0.05" } }, { 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 { 92, 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 { "10", "1 10 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 cation", "5 2 31 32 33 34 rings", "5 6 10 25 28 30 rings", "5 9 17 19 20 21 rings", "6 19 21 23 24 26 27 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 34, 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 } } }