PC-Compounds ::= { { id { id cid 69933439 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 6, 7, 8, 39, 11, 42, 16, 25, 16, 8, 10, 27, 9, 11, 28, 9, 29, 30, 31, 12, 32, 33, 13, 34, 14, 35, 36, 15, 37, 38, 16, 40, 41, 17, 43, 18, 44, 19, 45, 46, 23, 47, 21, 22, 48, 49, 23, 50, 51, 24, 52, 53, 54, 26, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, 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 } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 9, bottom 11, below 28, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 6, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 7, bottom 13, below 34, parity any, type tetrahedral }, planar { left 15, ltop 13, lbottom 43, right 17, rtop 18, rbottom 44, parity same, type planar }, planar { left 19, ltop 18, lbottom 47, right 23, rtop 21, rbottom 54, 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 }, conformers { { x { { -21942, 10, -4 }, { -2817, 10, -3 }, { -5495, 10, -3 }, { 41365, 10, -4 }, { 26814, 10, -4 }, { -20245, 10, -4 }, { -35107, 10, -4 }, { -31515, 10, -4 }, { -42666, 10, -4 }, { -6198, 10, -4 }, { -41716, 10, -4 }, { 4382, 10, -4 }, { -33996, 10, -4 }, { 18493, 10, -4 }, { -3226, 10, -3 }, { 29038, 10, -4 }, { -20794, 10, -4 }, { -7246, 10, -4 }, { -957, 10, -4 }, { 29809, 10, -4 }, { 20568, 10, -4 }, { 38976, 10, -4 }, { 11443, 10, -4 }, { 47747, 10, -4 }, { 52463, 10, -4 }, { 56663, 10, -4 }, { -2167, 10, -3 }, { -33997, 10, -4 }, { -33969, 10, -4 }, { -4724, 10, -3 }, { -50493, 10, -4 }, { -4414, 10, -4 }, { -5063, 10, -4 }, { -42316, 10, -4 }, { 2649, 10, -4 }, { 3522, 10, -4 }, { -39477, 10, -4 }, { -24384, 10, -4 }, { -35941, 10, -4 }, { 19459, 10, -4 }, { 20422, 10, -4 }, { -59141, 10, -4 }, { -41474, 10, -4 }, { -21201, 10, -4 }, { -7786, 10, -4 }, { -1007, 10, -4 }, { -6699, 10, -4 }, { 35955, 10, -4 }, { 23757, 10, -4 }, { 14858, 10, -4 }, { 26637, 10, -4 }, { 4529, 10, -3 }, { 3287, 10, -3 }, { 15278, 10, -4 }, { 41444, 10, -4 }, { 54004, 10, -4 }, { 5215, 10, -3 }, { 52425, 10, -4 }, { 61657, 10, -4 }, { 63317, 10, -4 }, { 50683, 10, -4 }, { 62852, 10, -4 } }, y { { 864, 10, -3 }, { 2438, 10, -3 }, { -6864, 10, -4 }, { 23227, 10, -4 }, { 15688, 10, -4 }, { 22776, 10, -4 }, { 486, 10, -3 }, { 27019, 10, -4 }, { 17796, 10, -4 }, { 25417, 10, -4 }, { -3856, 10, -4 }, { 21185, 10, -4 }, { -16979, 10, -4 }, { 24224, 10, -4 }, { -25827, 10, -4 }, { 20445, 10, -4 }, { -29373, 10, -4 }, { -24837, 10, -4 }, { -34817, 10, -4 }, { -24691, 10, -4 }, { -22069, 10, -4 }, { -12878, 10, -4 }, { -33586, 10, -4 }, { -15931, 10, -4 }, { 20185, 10, -4 }, { -4133, 10, -4 }, { 2759, 10, -3 }, { -52, 10, -3 }, { 37635, 10, -4 }, { 21662, 10, -4 }, { 16406, 10, -4 }, { 19788, 10, -4 }, { 36073, 10, -4 }, { 1391, 10, -4 }, { 26424, 10, -4 }, { 10461, 10, -4 }, { -23045, 10, -4 }, { -14789, 10, -4 }, { 26614, 10, -4 }, { 34943, 10, -4 }, { 18625, 10, -4 }, { -12319, 10, -4 }, { -29817, 10, -4 }, { -36014, 10, -4 }, { -15001, 10, -4 }, { -23611, 10, -4 }, { -43589, 10, -4 }, { -33546, 10, -4 }, { -27094, 10, -4 }, { -12882, 10, -4 }, { -20053, 10, -4 }, { -10586, 10, -4 }, { -4005, 10, -4 }, { -41369, 10, -4 }, { -18371, 10, -4 }, { -24698, 10, -4 }, { 26445, 10, -4 }, { 9578, 10, -4 }, { 22366, 10, -4 }, { -1615, 10, -4 }, { 4716, 10, -4 }, { -6529, 10, -4 } }, z { { 2454, 10, -4 }, { -22654, 10, -4 }, { 419, 10, -3 }, { 5303, 10, -4 }, { 21543, 10, -4 }, { 251, 10, -4 }, { -1941, 10, -4 }, { -9082, 10, -4 }, { -4701, 10, -4 }, { -485, 10, -3 }, { 8566, 10, -4 }, { 5346, 10, -4 }, { 10452, 10, -4 }, { 343, 10, -4 }, { -1635, 10, -4 }, { 10495, 10, -4 }, { -7638, 10, -4 }, { -2998, 10, -4 }, { 6285, 10, -4 }, { -3786, 10, -4 }, { 8153, 10, -4 }, { -7109, 10, -4 }, { 11257, 10, -4 }, { -19259, 10, -4 }, { 13814, 10, -4 }, { -22799, 10, -4 }, { 10012, 10, -4 }, { -11438, 10, -4 }, { -8132, 10, -4 }, { 4486, 10, -4 }, { -1222, 10, -3 }, { -14096, 10, -4 }, { -7168, 10, -4 }, { 18174, 10, -4 }, { 14831, 10, -4 }, { 748, 10, -3 }, { 17797, 10, -4 }, { 1521, 10, -3 }, { -28055, 10, -4 }, { -1719, 10, -4 }, { -8875, 10, -4 }, { 11062, 10, -4 }, { -5843, 10, -4 }, { -16235, 10, -4 }, { 1758, 10, -4 }, { -11936, 10, -4 }, { 9189, 10, -4 }, { -1712, 10, -4 }, { -12619, 10, -4 }, { 6401, 10, -4 }, { 1707, 10, -3 }, { 1554, 10, -4 }, { -9136, 10, -4 }, { 178, 10, -2 }, { -2789, 10, -3 }, { -17224, 10, -4 }, { 22781, 10, -4 }, { 16501, 10, -4 }, { 8316, 10, -4 }, { -14478, 10, -4 }, { -25206, 10, -4 }, { -31502, 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 "042B197F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 328119, 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 { 45673, 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 { "10670039 82 18189630358104207670", "10864689 126 18196375806295052356", "12422481 6 18125691644288568194", "13122387 1 18122057602969883203", "13402501 40 18341053016553423170", "13615921 28 17417822707455355112", "13617811 41 18114748230484641445", "14114211 80 17983310239741491507", "14251757 17 18272094872742912842", "14647877 51 18342175570928817914", "14790565 3 17040076442933646261", "17093844 170 18267868457578257920", "17977149 70 18410015463947875464", "20642791 35 18411984641828284483", "20764821 26 18264752325170413322", "23559900 14 18408605837874257525", "238918 7 17984970743059922490", "24941158 1 16629947924420752410", "3027735 51 18052513729237379911", "3052486 1 18261105280104279906", "338550 245 18262519303170134332", "5047190 48 17547567545277427184", "508706 21 18337107985839109338", "6433294 58 18265891346318344194", "6823239 73 18341046329263034792", "9543594 6 18410294726388427734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 1123, 10, -2 }, { 527, 10, -2 }, { 167, 10, -2 }, { 555, 10, -2 }, { 139, 10, -2 }, { 45, 10, -2 }, { -174, 10, -2 }, { 25, 10, -1 }, { 1, 10, -1 }, { -45, 10, -2 }, { 201, 10, -2 }, { -34, 10, -2 }, { 303, 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 { 981911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3059, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 57, 112, 86, 129, 104, 72, 113, 111, 4, 28, 116, 8, 53, 12, 42, 67, 66, 87, 127, 97, 75, 78, 59, 35, 89, 107, 27, 22, 65, 31, 74, 38, 118, 71, 33, 81, 73, 47, 37, 41, 21, 126, 92, 1, 102, 83, 114, 80, 63, 99, 121, 117, 40, 109, 106, 26, 13, 5, 60, 124, 76, 3, 125, 17, 44, 49, 36, 54, 6, 88, 51, 61, 115, 10, 46, 24, 119, 108, 95, 98, 96, 62, 50, 130, 23, 14, 69, 103, 122, 34, 56, 105, 120, 45, 39, 16, 68, 30, 110, 131, 20, 84, 128, 85, 90, 101, 25, 9, 64, 58, 123, 19, 94, 91, 79, 43, 48, 82, 93, 100, 55, 52, 15, 70, 77, 11, 32, 7, 29, 18 } } } } }, 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 -0.56", "11 0.28", "13 0.14", "14 0.06", "15 -0.29", "16 0.66", "17 -0.29", "18 0.28", "19 -0.29", "2 -0.68", "21 0.14", "23 -0.29", "25 0.28", "3 -0.68", "39 0.4", "4 -0.43", "42 0.4", "43 0.15", "44 0.15", "47 0.15", "5 -0.57", "54 0.15", "6 0.28", "7 0.28", "8 0.28" } }, { 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 { 15, 10, 0 } }, { 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 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "5 1 6 7 8 9 rings", "5 20 21 22 23 24 hydrophobe" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }