PC-Compounds ::= { { id { id cid 25320771 }, 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 }, 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, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, double, single, single, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, parity same, 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 }, conformers { { x { { -4519, 10, -4 }, { -16514, 10, -4 }, { 3248, 10, -4 }, { -15873, 10, -4 }, { -3155, 10, -4 }, { -27426, 10, -4 }, { 6525, 10, -4 }, { -36077, 10, -4 }, { -48231, 10, -4 }, { 4719, 10, -4 }, { -56374, 10, -4 }, { 10495, 10, -4 }, { -68082, 10, -4 }, { 19495, 10, -4 }, { 33864, 10, -4 }, { 42942, 10, -4 }, { 39844, 10, -4 }, { 20319, 10, -4 }, { 17816, 10, -4 }, { 43415, 10, -4 }, { 34696, 10, -4 }, { 3045, 10, -4 }, { -4175, 10, -4 }, { -18532, 10, -4 }, { -291, 10, -3 }, { -33654, 10, -4 }, { -24124, 10, -4 }, { 5668, 10, -4 }, { 16717, 10, -4 }, { -29868, 10, -4 }, { -39398, 10, -4 }, { -5456, 10, -3 }, { -44877, 10, -4 }, { -1676, 10, -4 }, { -59916, 10, -4 }, { -49965, 10, -4 }, { 8714, 10, -4 }, { -64852, 10, -4 }, { -74875, 10, -4 }, { -73767, 10, -4 }, { 18519, 10, -4 }, { 15884, 10, -4 }, { 37238, 10, -4 }, { 53211, 10, -4 }, { 29886, 10, -4 }, { 46482, 10, -4 }, { 16334, 10, -4 }, { 14571, 10, -4 }, { 23392, 10, -4 }, { 2186, 10, -3 }, { 53709, 10, -4 }, { 38189, 10, -4 }, { 2147, 10, -4 }, { -2357, 10, -4 } }, y { { 3153, 10, -4 }, { -2251, 10, -3 }, { -19371, 10, -4 }, { 10557, 10, -4 }, { 9846, 10, -4 }, { 2058, 10, -4 }, { 2129, 10, -3 }, { 8251, 10, -4 }, { -344, 10, -4 }, { 31162, 10, -4 }, { 5867, 10, -4 }, { 29951, 10, -4 }, { -2679, 10, -4 }, { 18564, 10, -4 }, { 2159, 10, -3 }, { 12219, 10, -4 }, { -2445, 10, -4 }, { -16753, 10, -4 }, { -30351, 10, -4 }, { -8036, 10, -4 }, { -14419, 10, -4 }, { -33362, 10, -4 }, { -24237, 10, -4 }, { 1969, 10, -3 }, { 3893, 10, -4 }, { 605, 10, -4 }, { -7921, 10, -4 }, { 268, 10, -2 }, { 1726, 10, -3 }, { 9677, 10, -4 }, { 18231, 10, -4 }, { -1533, 10, -4 }, { -10364, 10, -4 }, { 39739, 10, -4 }, { 15794, 10, -4 }, { 7292, 10, -4 }, { 37663, 10, -4 }, { -12571, 10, -4 }, { -4063, 10, -4 }, { 1962, 10, -4 }, { 17102, 10, -4 }, { 937, 10, -3 }, { 31899, 10, -4 }, { 15333, 10, -4 }, { -5136, 10, -4 }, { -7385, 10, -4 }, { -8704, 10, -4 }, { -16318, 10, -4 }, { -30899, 10, -4 }, { -38279, 10, -4 }, { -7019, 10, -4 }, { -18369, 10, -4 }, { -43586, 10, -4 }, { -33108, 10, -4 } }, z { { 23948, 10, -4 }, { -7732, 10, -4 }, { -18753, 10, -4 }, { 19287, 10, -4 }, { 11345, 10, -4 }, { 15583, 10, -4 }, { 11601, 10, -4 }, { 4404, 10, -4 }, { 906, 10, -4 }, { 426, 10, -4 }, { -10445, 10, -4 }, { -11621, 10, -4 }, { -14207, 10, -4 }, { -15438, 10, -4 }, { -12347, 10, -4 }, { -9212, 10, -4 }, { -8413, 10, -4 }, { 9414, 10, -4 }, { 2761, 10, -4 }, { 5042, 10, -4 }, { 12989, 10, -4 }, { 212, 10, -4 }, { -9751, 10, -4 }, { 24418, 10, -4 }, { 2341, 10, -4 }, { 24494, 10, -4 }, { 12508, 10, -4 }, { 21061, 10, -4 }, { 11646, 10, -4 }, { -453, 10, -3 }, { 7529, 10, -4 }, { 9783, 10, -4 }, { -2033, 10, -4 }, { 2333, 10, -4 }, { -7428, 10, -4 }, { -19228, 10, -4 }, { -19072, 10, -4 }, { -17613, 10, -4 }, { -5732, 10, -4 }, { -2233, 10, -3 }, { -26269, 10, -4 }, { -1084, 10, -3 }, { -13147, 10, -4 }, { -7445, 10, -4 }, { -11878, 10, -4 }, { -15651, 10, -4 }, { 3255, 10, -4 }, { 18752, 10, -4 }, { -6672, 10, -4 }, { 9188, 10, -4 }, { 8399, 10, -4 }, { 22491, 10, -4 }, { -3662, 10, -4 }, { 9758, 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 "01825D4300000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 171598, 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 { 35577, 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 { "11112662 9 16558167385379127552", "13583140 156 17823435944429941819", "13947920 75 17846224388536928892", "15322687 12 18337666524881898535", "17492 54 18411144644681984194", "21315764 371 17561080267850589962", "2803657 2 18265339598177558006", "35225 105 17560797693926682076", "4409770 3 15528851474644870414", "46194498 28 18114173108888938237", "59682541 52 18188475918555686709", "6287921 2 17484543143134785302", "6669772 16 17984972954309327153" } }, { 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 }, { 1038, 10, -2 }, { 396, 10, -2 }, { 195, 10, -2 }, { 1665, 10, -2 }, { 87, 10, -2 }, { 42, 10, -2 }, { -54, 10, -2 }, { -437, 10, -2 }, { -311, 10, -2 }, { -95, 10, -2 }, { 54, 10, -2 }, { -32, 10, -2 }, { -173, 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 { 872975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2773, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 108, 105, 101, 4, 80, 73, 96, 2, 35, 9, 91, 106, 5, 45, 84, 23, 34, 49, 32, 74, 88, 92, 64, 90, 53, 66, 67, 8, 95, 41, 29, 10, 59, 27, 47, 13, 68, 55, 21, 54, 56, 63, 1, 42, 22, 19, 93, 70, 14, 65, 83, 17, 50, 97, 11, 52, 69, 25, 107, 100, 30, 103, 60, 77, 99, 104, 75, 26, 62, 46, 76, 79, 36, 12, 71, 98, 85, 102, 78, 43, 37, 89, 58, 40, 57, 51, 24, 61, 82, 16, 20, 38, 39, 109, 18, 6, 94, 48, 72, 87, 33, 3, 86, 28, 15, 31, 44, 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 { "26", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.9", "20 -0.29", "21 -0.29", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "6 0.09", "7 0.23" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }