PC-Compounds ::= { { id { id cid 11488813 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 8, 9, 17, 24, 20, 58, 23, 24, 26, 20, 26, 57, 10, 13, 37, 11, 14, 38, 12, 39, 40, 12, 41, 42, 18, 19, 43, 44, 15, 45, 16, 21, 17, 46, 47, 20, 48, 49, 50, 22, 51, 52, 53, 54, 55, 23, 56, 25, 28, 27, 59, 60, 31, 29, 32, 30, 61, 30, 62, 63, 33, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 71, 72, 73 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 14, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 16, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 7, bottom 17, below 52, parity clockwise, type tetrahedral }, planar { left 14, ltop 9, lbottom 45, right 15, rtop 16, rbottom 21, parity same, type planar }, planar { left 19, ltop 13, lbottom 51, right 22, rtop 56, rbottom 23, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 32, right 29, rtop 30, rbottom 62, parity same, type planar }, planar { left 28, ltop 24, lbottom 61, right 30, rtop 63, rbottom 29, parity opposite, type planar }, planar { left 31, ltop 26, lbottom 64, right 33, rtop 68, rbottom 34, parity opposite, type planar }, planar { left 34, ltop 33, lbottom 69, right 35, rtop 36, rbottom 70, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 34085, 10, -4 }, { -14047, 10, -4 }, { -2885, 10, -3 }, { 34603, 10, -4 }, { -3423, 10, -4 }, { -41636, 10, -4 }, { -38883, 10, -4 }, { 47309, 10, -4 }, { 33558, 10, -4 }, { 57152, 10, -4 }, { 42722, 10, -4 }, { 56653, 10, -4 }, { 46793, 10, -4 }, { 19292, 10, -4 }, { 105, 10, -2 }, { -3165, 10, -4 }, { -14452, 10, -4 }, { 67539, 10, -4 }, { 42446, 10, -4 }, { -28069, 10, -4 }, { 1323, 10, -3 }, { 31399, 10, -4 }, { 27354, 10, -4 }, { -8292, 10, -4 }, { 13705, 10, -4 }, { -44756, 10, -4 }, { 4844, 10, -4 }, { -8771, 10, -4 }, { -2184, 10, -4 }, { -2446, 10, -4 }, { -55595, 10, -4 }, { 4171, 10, -4 }, { -62409, 10, -4 }, { -73031, 10, -4 }, { -79915, 10, -4 }, { -7743, 10, -3 }, { 5038, 10, -3 }, { 37064, 10, -4 }, { 67256, 10, -4 }, { 54323, 10, -4 }, { 39161, 10, -4 }, { 42613, 10, -4 }, { 56713, 10, -4 }, { 40002, 10, -4 }, { 15981, 10, -4 }, { -2811, 10, -4 }, { -5114, 10, -4 }, { -13536, 10, -4 }, { 77421, 10, -4 }, { 66802, 10, -4 }, { 48819, 10, -4 }, { -29438, 10, -4 }, { 14281, 10, -4 }, { 4967, 10, -4 }, { 22249, 10, -4 }, { 24954, 10, -4 }, { -4204, 10, -3 }, { -28676, 10, -4 }, { 15131, 10, -4 }, { 9171, 10, -4 }, { -14102, 10, -4 }, { -8201, 10, -4 }, { 2842, 10, -4 }, { -57764, 10, -4 }, { 14138, 10, -4 }, { 224, 10, -4 }, { -2305, 10, -4 }, { -59978, 10, -4 }, { -75527, 10, -4 }, { -87843, 10, -4 }, { -82882, 10, -4 }, { -66858, 10, -4 }, { -81078, 10, -4 } }, y { { -7743, 10, -4 }, { -12766, 10, -4 }, { -45304, 10, -4 }, { 43816, 10, -4 }, { -39, 10, -2 }, { -8954, 10, -4 }, { -24344, 10, -4 }, { -4562, 10, -4 }, { -20877, 10, -4 }, { -4133, 10, -4 }, { -21554, 10, -4 }, { -17308, 10, -4 }, { 853, 10, -3 }, { -23711, 10, -4 }, { -31796, 10, -4 }, { -3445, 10, -3 }, { -26118, 10, -4 }, { -2468, 10, -3 }, { 20597, 10, -4 }, { -31876, 10, -4 }, { -39081, 10, -4 }, { 27585, 10, -4 }, { 39322, 10, -4 }, { -2919, 10, -4 }, { 45303, 10, -4 }, { -13439, 10, -4 }, { 43902, 10, -4 }, { 9456, 10, -4 }, { 32827, 10, -4 }, { 20433, 10, -4 }, { -7512, 10, -4 }, { 56062, 10, -4 }, { 3149, 10, -4 }, { 9337, 10, -4 }, { 20004, 10, -4 }, { 26702, 10, -4 }, { -12446, 10, -4 }, { -2814, 10, -3 }, { -1868, 10, -4 }, { 3664, 10, -4 }, { -14671, 10, -4 }, { -31659, 10, -4 }, { 10582, 10, -4 }, { 7068, 10, -4 }, { -18759, 10, -4 }, { -32471, 10, -4 }, { -45198, 10, -4 }, { -25894, 10, -4 }, { -21362, 10, -4 }, { -34187, 10, -4 }, { 23634, 10, -4 }, { -31789, 10, -4 }, { -49811, 10, -4 }, { -37649, 10, -4 }, { -35628, 10, -4 }, { 24712, 10, -4 }, { -27266, 10, -4 }, { -45098, 10, -4 }, { 55834, 10, -4 }, { 40629, 10, -4 }, { 9255, 10, -4 }, { 32914, 10, -4 }, { 2015, 10, -3 }, { -12004, 10, -4 }, { 58641, 10, -4 }, { 64608, 10, -4 }, { 54526, 10, -4 }, { 734, 10, -3 }, { 5057, 10, -4 }, { 2401, 10, -3 }, { 362, 10, -2 }, { 29107, 10, -4 }, { 20566, 10, -4 } }, z { { 4444, 10, -4 }, { -4408, 10, -4 }, { 1877, 10, -4 }, { -4846, 10, -4 }, { 14112, 10, -4 }, { -13813, 10, -4 }, { 3368, 10, -4 }, { 9159, 10, -4 }, { -1374, 10, -4 }, { -2616, 10, -4 }, { -13716, 10, -4 }, { -9886, 10, -4 }, { 172, 10, -2 }, { -5309, 10, -4 }, { 938, 10, -4 }, { -5142, 10, -4 }, { 1126, 10, -4 }, { -12466, 10, -4 }, { 9336, 10, -4 }, { -2643, 10, -4 }, { 13813, 10, -4 }, { 12252, 10, -4 }, { 4007, 10, -4 }, { 2965, 10, -4 }, { 6982, 10, -4 }, { -283, 10, -3 }, { -5151, 10, -4 }, { -5137, 10, -4 }, { -8275, 10, -4 }, { -787, 10, -4 }, { 5486, 10, -4 }, { -14021, 10, -4 }, { 1063, 10, -4 }, { 8685, 10, -4 }, { 4361, 10, -4 }, { -8754, 10, -4 }, { 1618, 10, -3 }, { 6043, 10, -4 }, { 974, 10, -4 }, { -9785, 10, -4 }, { -21498, 10, -4 }, { -17979, 10, -4 }, { 21403, 10, -4 }, { 25701, 10, -4 }, { -14435, 10, -4 }, { -15942, 10, -4 }, { -4135, 10, -4 }, { 1206, 10, -3 }, { -9467, 10, -4 }, { -17638, 10, -4 }, { 108, 10, -3 }, { -13518, 10, -4 }, { 11913, 10, -4 }, { 20851, 10, -4 }, { 18918, 10, -4 }, { 20484, 10, -4 }, { 12568, 10, -4 }, { 11595, 10, -4 }, { 9683, 10, -4 }, { 15783, 10, -4 }, { -14587, 10, -4 }, { -17352, 10, -4 }, { 8676, 10, -4 }, { 15128, 10, -4 }, { -17741, 10, -4 }, { -8427, 10, -4 }, { -22718, 10, -4 }, { -8651, 10, -4 }, { 18358, 10, -4 }, { 1062, 10, -3 }, { -9046, 10, -4 }, { -1024, 10, -3 }, { -17048, 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 "00AF4E2D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 610663, 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 { 45718, 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 { "10006869 2 18193550074086443479", "10653451 467 18339359656999033029", "10864689 126 18338237063647496974", "11513181 2 16974779209624290660", "12107183 9 18264479749667088305", "12788726 201 18115869607500861602", "12925494 130 18338794619875855555", "14020679 6 17968096473420808259", "14117953 113 18341615884691599334", "14394314 77 18265621992272196709", "14415360 78 18262221271822472519", "14725015 67 18337664218932892842", "14790565 3 18194679491555086403", "14849402 71 18410017611995616555", "15439362 3 18267307723290397680", "15840311 113 18060702780319475513", "16067689 134 18411429422874362525", "16087824 20 18193563273032257349", "16112460 7 18341624736714434473", "20642791 35 18411980247786791651", "21792965 270 18337125548666842929", "23559900 14 18271805782842362746", "24771293 8 18199734990232381480", "3493558 16 18130516304867698953", "394071 54 18272656706115665451", "4144715 1 18190183584467357379", "44426701 206 17560512919819353917", "5265222 85 17111858617830004188", "9961470 85 18341609378096110505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70067, 10, -2 }, { 1692, 10, -2 }, { 773, 10, -2 }, { 126, 10, -2 }, { 2602, 10, -2 }, { 696, 10, -2 }, { -8, 10, -2 }, { 54, 10, -2 }, { 5, 10, -1 }, { -275, 10, -2 }, { 112, 10, -2 }, { -97, 10, -2 }, { 27, 10, -2 }, { 196, 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 { 1421564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 8, 6, 3, 5, 9, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.14", "11 0.14", "12 -0.28", "13 0.14", "14 -0.29", "15 -0.28", "16 0.14", "17 0.28", "18 -0.3", "19 -0.29", "2 -0.43", "20 0.58", "21 0.14", "22 -0.14", "23 0.49", "24 0.71", "25 0.2", "26 0.62", "27 -0.28", "28 -0.14", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.29", "36 0.14", "4 -0.57", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "56 0.15", "57 0.37", "58 0.4", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 0.28", "9 0.42" } }, { 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 { 66, 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 1 acceptor", "1 3 acceptor", "1 3 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 26 } } }