PC-Compounds ::= { { id { id cid 60158729 }, 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 }, element { o, 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, 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, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 20, 23, 18, 20, 22, 26, 28, 9, 17, 18, 22, 25, 50, 9, 10, 11, 20, 12, 13, 31, 32, 14, 33, 34, 15, 16, 18, 21, 35, 15, 36, 37, 38, 39, 19, 40, 41, 19, 42, 43, 44, 45, 22, 46, 47, 24, 48, 49, 51, 52, 53, 26, 54, 55, 27, 29, 56, 29, 30, 57, 58, 59, 60 }, order { single, single, double, double, double, single, 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, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 18, bottom 21, below 35, parity clockwise, 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, 57, 58, 59, 60 }, conformers { { x { { 4746, 10, -4 }, { -22753, 10, -4 }, { -15896, 10, -4 }, { 23055, 10, -4 }, { 38482, 10, -4 }, { -29558, 10, -4 }, { 2359, 10, -3 }, { -12194, 10, -4 }, { -26707, 10, -4 }, { -3473, 10, -4 }, { -9711, 10, -4 }, { -36571, 10, -4 }, { -5276, 10, -4 }, { -19779, 10, -4 }, { -34077, 10, -4 }, { -51115, 10, -4 }, { -43637, 10, -4 }, { -19926, 10, -4 }, { -52865, 10, -4 }, { -8296, 10, -4 }, { 2489, 10, -4 }, { 17385, 10, -4 }, { 9771, 10, -4 }, { 15567, 10, -4 }, { 37798, 10, -4 }, { 41336, 10, -4 }, { 47077, 10, -4 }, { 42444, 10, -4 }, { 47795, 10, -4 }, { 40302, 10, -4 }, { 7038, 10, -4 }, { -6146, 10, -4 }, { -10654, 10, -4 }, { 448, 10, -4 }, { -1299, 10, -4 }, { -17968, 10, -4 }, { -18442, 10, -4 }, { -36673, 10, -4 }, { -40826, 10, -4 }, { -56275, 10, -4 }, { -55871, 10, -4 }, { -44901, 10, -4 }, { -46197, 10, -4 }, { -63297, 10, -4 }, { -50482, 10, -4 }, { 371, 10, -4 }, { -493, 10, -4 }, { 17667, 10, -4 }, { 2083, 10, -4 }, { 18037, 10, -4 }, { 778, 10, -3 }, { 23029, 10, -4 }, { 20246, 10, -4 }, { 40806, 10, -4 }, { 43106, 10, -4 }, { 50326, 10, -4 }, { 51714, 10, -4 }, { 45514, 10, -4 }, { 29635, 10, -4 }, { 44026, 10, -4 } }, y { { -15149, 10, -4 }, { 31495, 10, -4 }, { -10635, 10, -4 }, { 3131, 10, -3 }, { -6405, 10, -4 }, { 10113, 10, -4 }, { 20478, 10, -4 }, { -743, 10, -3 }, { -3107, 10, -4 }, { 4137, 10, -4 }, { -19801, 10, -4 }, { -11669, 10, -4 }, { 16413, 10, -4 }, { -30861, 10, -4 }, { -25916, 10, -4 }, { -7634, 10, -4 }, { 13721, 10, -4 }, { 20097, 10, -4 }, { 7461, 10, -4 }, { -11181, 10, -4 }, { 2826, 10, -3 }, { 27024, 10, -4 }, { -18996, 10, -4 }, { -682, 10, -3 }, { 17887, 10, -4 }, { 4899, 10, -4 }, { 178, 10, -3 }, { -16854, 10, -4 }, { -12347, 10, -4 }, { -30271, 10, -4 }, { 1047, 10, -4 }, { 6604, 10, -4 }, { -16996, 10, -4 }, { -23771, 10, -4 }, { 1426, 10, -3 }, { -39435, 10, -4 }, { -34514, 10, -4 }, { -26654, 10, -4 }, { -32684, 10, -4 }, { -11994, 10, -4 }, { -11694, 10, -4 }, { 24598, 10, -4 }, { 10374, 10, -4 }, { 10058, 10, -4 }, { 11418, 10, -4 }, { 29559, 10, -4 }, { 37694, 10, -4 }, { -26383, 10, -4 }, { -23839, 10, -4 }, { 17281, 10, -4 }, { 615, 10, -4 }, { -1946, 10, -4 }, { -9576, 10, -4 }, { 1763, 10, -3 }, { 26142, 10, -4 }, { 8794, 10, -4 }, { -18454, 10, -4 }, { -31327, 10, -4 }, { -32066, 10, -4 }, { -38023, 10, -4 } }, z { { -1154, 10, -3 }, { -7112, 10, -4 }, { -20878, 10, -4 }, { -7702, 10, -4 }, { 136, 10, -2 }, { -1174, 10, -4 }, { 12852, 10, -4 }, { 2846, 10, -4 }, { 2578, 10, -4 }, { 7754, 10, -4 }, { 11716, 10, -4 }, { 6215, 10, -4 }, { -1106, 10, -4 }, { 8781, 10, -4 }, { 10618, 10, -4 }, { 6745, 10, -4 }, { -3514, 10, -4 }, { -325, 10, -3 }, { 6767, 10, -4 }, { -11305, 10, -4 }, { 467, 10, -3 }, { 2313, 10, -4 }, { -24376, 10, -4 }, { -31255, 10, -4 }, { 13264, 10, -4 }, { 6615, 10, -4 }, { -549, 10, -3 }, { 5868, 10, -4 }, { -5976, 10, -4 }, { 11475, 10, -4 }, { 7872, 10, -4 }, { 18126, 10, -4 }, { 22302, 10, -4 }, { 10578, 10, -4 }, { -11115, 10, -4 }, { 15366, 10, -4 }, { -1476, 10, -4 }, { 21259, 10, -4 }, { 5238, 10, -4 }, { -1897, 10, -4 }, { 15751, 10, -4 }, { -3305, 10, -4 }, { -13646, 10, -4 }, { 4662, 10, -4 }, { 16725, 10, -4 }, { 15357, 10, -4 }, { -71, 10, -4 }, { -22655, 10, -4 }, { -305, 10, -2 }, { 20734, 10, -4 }, { -33245, 10, -4 }, { -2491, 10, -3 }, { -40747, 10, -4 }, { 23788, 10, -4 }, { 8397, 10, -4 }, { -13041, 10, -4 }, { -13983, 10, -4 }, { 21039, 10, -4 }, { 13143, 10, -4 }, { 4706, 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 "0395F30900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395735, 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 { 45738, 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 { "11578080 2 17386834161969255631", "12035758 1 18340220634832980323", "12422481 6 18131355202433298717", "12633257 1 18339657688884291313", "12788726 201 17775295936821952424", "13402501 40 18271812293785481828", "13583140 156 18411415133190802630", "13726171 33 18126596512236329940", "14790565 3 18048598119022969033", "14866123 147 17836928897575641960", "15403338 16 18116143372831960226", "17349148 13 17918279752985618049", "1813 80 16515958267696714349", "19591789 44 18263074427413418489", "19930381 70 18334851736429087906", "22182313 1 17915468194384656421", "23227448 37 18411412946999721067", "23559900 14 18408605881261000616", "3298306 158 18122328095699640405", "3493558 16 16123894162562123691", "3680242 22 18264502701771357793", "392239 28 18192435169247906211", "4093350 32 16916234239634414957", "460360 51 18264513770092055225", "6823239 73 18412265064965080936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57808, 10, -2 }, { 1002, 10, -2 }, { 381, 10, -2 }, { 183, 10, -2 }, { 149, 10, -2 }, { 91, 10, -2 }, { -154, 10, -2 }, { -176, 10, -2 }, { 294, 10, -2 }, { 7, 10, -1 }, { 64, 10, -2 }, { 113, 10, -2 }, { -94, 10, -2 }, { 95, 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 { 1235521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 316, 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 { 2, 31, 55, 52, 24, 9, 49, 53, 38, 80, 39, 103, 21, 78, 35, 92, 69, 93, 28, 13, 96, 76, 26, 95, 63, 94, 25, 70, 102, 73, 12, 89, 61, 60, 22, 5, 47, 88, 84, 75, 105, 86, 46, 101, 87, 29, 100, 32, 17, 99, 19, 104, 18, 45, 107, 51, 71, 4, 91, 11, 36, 15, 74, 27, 34, 10, 59, 68, 62, 83, 85, 81, 77, 98, 8, 97, 106, 54, 40, 41, 66, 3, 67, 33, 65, 90, 64, 50, 108, 57, 42, 16, 48, 1, 20, 72, 23, 6, 79, 37, 58, 56, 82, 14, 7, 44, 43, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.43", "12 -0.28", "13 0.06", "15 0.14", "16 0.14", "17 0.3", "18 0.57", "2 -0.57", "20 0.66", "21 0.06", "22 0.57", "23 0.28", "25 0.48", "26 -0.04", "27 -0.15", "28 -0.04", "29 -0.15", "3 -0.57", "30 0.18", "4 -0.57", "5 -0.28", "50 0.37", "56 0.15", "57 0.15", "6 -0.47", "7 -0.73", "8 0.2", "9 -0.03" } }, { 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 { 96, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 5 26 27 28 29 rings", "6 6 8 9 10 13 18 rings", "6 6 9 12 16 17 19 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }