PC-Compounds ::= { { id { id cid 40467923 }, 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 }, element { o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 23, 5, 6, 7, 24, 12, 25, 26, 8, 13, 10, 27, 10, 11, 14, 28, 29, 32, 15, 30, 31, 17, 33, 18, 34, 19, 35, 36, 21, 37, 38, 17, 20, 39, 40, 41, 19, 43, 42, 22, 44, 45, 46, 47, 48, 23, 49, 50 }, order { double, single, double, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 24, parity clockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 34, rbottom 18, parity opposite, type planar }, planar { left 12, ltop 5, lbottom 33, right 17, rtop 16, rbottom 41, parity same, type planar }, planar { left 18, ltop 13, lbottom 43, right 19, rtop 42, rbottom 14, 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 }, conformers { { x { { 27324, 10, -4 }, { -46016, 10, -4 }, { -38259, 10, -4 }, { 36965, 10, -4 }, { 30572, 10, -4 }, { 27331, 10, -4 }, { 47337, 10, -4 }, { 32425, 10, -4 }, { -26508, 10, -4 }, { 44958, 10, -4 }, { -26881, 10, -4 }, { 24708, 10, -4 }, { 16093, 10, -4 }, { -12327, 10, -4 }, { -41261, 10, -4 }, { 1593, 10, -4 }, { 11784, 10, -4 }, { 7751, 10, -4 }, { -3512, 10, -4 }, { -12317, 10, -4 }, { -41725, 10, -4 }, { -22878, 10, -4 }, { -37156, 10, -4 }, { 41858, 10, -4 }, { 23685, 10, -4 }, { 38376, 10, -4 }, { 56028, 10, -4 }, { -32277, 10, -4 }, { -31446, 10, -4 }, { -21386, 10, -4 }, { -21916, 10, -4 }, { 50958, 10, -4 }, { 31418, 10, -4 }, { 12985, 10, -4 }, { -12942, 10, -4 }, { -789, 10, -3 }, { -46134, 10, -4 }, { -46986, 10, -4 }, { 126, 10, -3 }, { 399, 10, -3 }, { 8566, 10, -4 }, { -669, 10, -3 }, { 10082, 10, -4 }, { -15275, 10, -4 }, { -1195, 10, -3 }, { -37545, 10, -4 }, { -36023, 10, -4 }, { -52065, 10, -4 }, { -19912, 10, -4 }, { -23275, 10, -4 } }, y { { -26529, 10, -4 }, { 17703, 10, -4 }, { 20512, 10, -4 }, { 6508, 10, -4 }, { 19404, 10, -4 }, { -4949, 10, -4 }, { 1417, 10, -4 }, { -15673, 10, -4 }, { -28348, 10, -4 }, { -10914, 10, -4 }, { -22634, 10, -4 }, { 27336, 10, -4 }, { -6126, 10, -4 }, { -3121, 10, -3 }, { -20227, 10, -4 }, { 2729, 10, -3 }, { 30855, 10, -4 }, { -17913, 10, -4 }, { -19044, 10, -4 }, { 25637, 10, -4 }, { -14942, 10, -4 }, { 21956, 10, -4 }, { 19891, 10, -4 }, { 7981, 10, -4 }, { 17445, 10, -4 }, { 2581, 10, -3 }, { 72, 10, -2 }, { -37672, 10, -4 }, { -21338, 10, -4 }, { -13162, 10, -4 }, { -29599, 10, -4 }, { -16606, 10, -4 }, { 3059, 10, -3 }, { 2004, 10, -4 }, { -35178, 10, -4 }, { -39145, 10, -4 }, { -13028, 10, -4 }, { -29558, 10, -4 }, { 3531, 10, -3 }, { 17962, 10, -4 }, { 36962, 10, -4 }, { -10873, 10, -4 }, { -26493, 10, -4 }, { 34933, 10, -4 }, { 17857, 10, -4 }, { -22246, 10, -4 }, { -5655, 10, -4 }, { -12931, 10, -4 }, { 12676, 10, -4 }, { 29795, 10, -4 } }, z { { -8951, 10, -4 }, { -10075, 10, -4 }, { 11221, 10, -4 }, { 1163, 10, -4 }, { -3878, 10, -4 }, { 2011, 10, -4 }, { -8442, 10, -4 }, { -6919, 10, -4 }, { 10911, 10, -4 }, { -13045, 10, -4 }, { -3296, 10, -4 }, { 7402, 10, -4 }, { 9171, 10, -4 }, { 1596, 10, -3 }, { -7913, 10, -4 }, { -2345, 10, -4 }, { 8088, 10, -4 }, { 8972, 10, -4 }, { 16171, 10, -4 }, { 3853, 10, -4 }, { -2216, 10, -3 }, { -6535, 10, -4 }, { -1365, 10, -4 }, { 10881, 10, -4 }, { -12145, 10, -4 }, { -8238, 10, -4 }, { -11291, 10, -4 }, { 11254, 10, -4 }, { 17762, 10, -4 }, { -3741, 10, -4 }, { -1016, 10, -3 }, { -19937, 10, -4 }, { 1531, 10, -3 }, { 15658, 10, -4 }, { 26165, 10, -4 }, { 9821, 10, -4 }, { -1236, 10, -4 }, { -736, 10, -3 }, { -9814, 10, -4 }, { -7514, 10, -4 }, { 16487, 10, -4 }, { 22612, 10, -4 }, { 2885, 10, -4 }, { 8888, 10, -4 }, { 11591, 10, -4 }, { -29163, 10, -4 }, { -23128, 10, -4 }, { -25128, 10, -4 }, { -1158, 10, -3 }, { -14201, 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 "02697DD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 244473, 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 { 40651, 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 { "108634 29 18335697308120034480", "12596599 1 18202282459578597033", "13402501 40 17974560600499695689", "14251757 17 18044928206854184155", "14363568 33 15879576623024560649", "14681490 219 18051395552082746887", "14931854 50 18335127696730606959", "17093844 170 17975964681260001369", "17357779 13 18266184005379266194", "20567600 299 17694506244541794233", "20775438 99 18198314391002320127", "21141583 151 18339643313264800000", "221357 26 18339642351551276463", "238918 7 17765977777433953896", "3014063 31 18192991745422101193", "3052486 1 18260817211904526960", "338550 245 18188216506657586021", "463206 1 18410575067731915693", "508706 21 18261955244756292273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 948, 10, -2 }, { 486, 10, -2 }, { 154, 10, -2 }, { 169, 10, -2 }, { 136, 10, -2 }, { 18, 10, -2 }, { -94, 10, -2 }, { 459, 10, -2 }, { 261, 10, -2 }, { -107, 10, -2 }, { 95, 10, -2 }, { -93, 10, -2 }, { 94, 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 { 904355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 27, 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, 13, 56, 68, 28, 8, 84, 42, 63, 57, 27, 55, 20, 96, 76, 29, 59, 69, 72, 105, 111, 67, 6, 91, 49, 78, 33, 60, 14, 46, 65, 10, 80, 75, 86, 47, 92, 34, 41, 48, 7, 95, 107, 4, 21, 62, 70, 3, 24, 35, 89, 12, 64, 94, 103, 31, 71, 87, 11, 82, 38, 97, 61, 5, 88, 73, 53, 83, 9, 23, 102, 66, 44, 58, 106, 43, 16, 25, 2, 79, 22, 93, 81, 51, 90, 19, 32, 54, 100, 45, 30, 18, 77, 108, 15, 39, 17, 104, 98, 74, 52, 109, 26, 101, 99, 36, 37, 110, 40, 50, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 -0.14", "12 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.9", "22 -0.11", "23 0.91", "27 0.15", "3 -0.9", "32 0.15", "33 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 22 hydrophobe", "5 4 6 7 8 10 rings", "5 9 11 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 46 } } }