PC-Compound ::= { id { id cid 4508855 }, 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 }, element { cl, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 33, 15, 16, 18, 20, 23, 27, 10, 12, 13, 9, 18, 55, 19, 20, 56, 22, 11, 18, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 19, 51, 52, 53, 54, 21, 24, 25, 23, 57, 26, 29, 58, 30, 59, 28, 60, 28, 31, 61, 32, 62, 32, 63, 33, 34, 64, 35, 36, 65, 37, 66, 37, 67, 68 }, order { single, single, single, double, double, 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, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 18, below 38, parity any, type tetrahedral }, planar { left 9, ltop -1, lbottom 7, right 22, rtop 23, rbottom 57, parity any, 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 }, conformers { { x { { 39704, 10, -4 }, { -65892, 10, -4 }, { -3226, 10, -3 }, { -1718, 10, -4 }, { 26454, 10, -4 }, { -51921, 10, -4 }, { -19266, 10, -4 }, { -14779, 10, -4 }, { -7838, 10, -4 }, { -43092, 10, -4 }, { -50158, 10, -4 }, { -44908, 10, -4 }, { -63953, 10, -4 }, { -41299, 10, -4 }, { -54352, 10, -4 }, { -72948, 10, -4 }, { -35955, 10, -4 }, { -31193, 10, -4 }, { -26621, 10, -4 }, { -3115, 10, -4 }, { 8169, 10, -4 }, { 2726, 10, -4 }, { 15925, 10, -4 }, { 21312, 10, -4 }, { 5621, 10, -4 }, { 20134, 10, -4 }, { 37507, 10, -4 }, { 34149, 10, -4 }, { 31907, 10, -4 }, { 16218, 10, -4 }, { 49855, 10, -4 }, { 2936, 10, -3 }, { 51892, 10, -4 }, { 59978, 10, -4 }, { 64051, 10, -4 }, { 72136, 10, -4 }, { 74172, 10, -4 }, { -39714, 10, -4 }, { -58946, 10, -4 }, { -53638, 10, -4 }, { -41297, 10, -4 }, { -36322, 10, -4 }, { -70054, 10, -4 }, { -61248, 10, -4 }, { -47118, 10, -4 }, { -32957, 10, -4 }, { -49332, 10, -4 }, { -57466, 10, -4 }, { -76697, 10, -4 }, { -81625, 10, -4 }, { -30415, 10, -4 }, { -44443, 10, -4 }, { -23733, 10, -4 }, { -31748, 10, -4 }, { -18675, 10, -4 }, { -15107, 10, -4 }, { 2248, 10, -4 }, { 23498, 10, -4 }, { -4462, 10, -4 }, { 13933, 10, -4 }, { 40911, 10, -4 }, { 4214, 10, -3 }, { 1424, 10, -3 }, { 37609, 10, -4 }, { 58587, 10, -4 }, { 65807, 10, -4 }, { 80014, 10, -4 }, { 83638, 10, -4 } }, y { { -36443, 10, -4 }, { -36327, 10, -4 }, { -3936, 10, -4 }, { 23491, 10, -4 }, { -11076, 10, -4 }, { -13404, 10, -4 }, { -4935, 10, -4 }, { 35866, 10, -4 }, { -6726, 10, -4 }, { -1914, 10, -4 }, { 11396, 10, -4 }, { -25941, 10, -4 }, { -1217, 10, -3 }, { 23653, 10, -4 }, { -37773, 10, -4 }, { -24324, 10, -4 }, { 24446, 10, -4 }, { -3611, 10, -4 }, { 36206, 10, -4 }, { 29435, 10, -4 }, { 29766, 10, -4 }, { -792, 10, -3 }, { -9914, 10, -4 }, { 28925, 10, -4 }, { 30922, 10, -4 }, { -10916, 10, -4 }, { -12839, 10, -4 }, { -12816, 10, -4 }, { 29238, 10, -4 }, { 31236, 10, -4 }, { -14286, 10, -4 }, { 30394, 10, -4 }, { -24632, 10, -4 }, { -4986, 10, -4 }, { -25675, 10, -4 }, { -6033, 10, -4 }, { -16376, 10, -4 }, { -1961, 10, -4 }, { 12843, 10, -4 }, { 1163, 10, -3 }, { -25844, 10, -4 }, { -27603, 10, -4 }, { -3534, 10, -4 }, { -11337, 10, -4 }, { 32701, 10, -4 }, { 23617, 10, -4 }, { -47061, 10, -4 }, { -38809, 10, -4 }, { -249, 10, -2 }, { -23718, 10, -4 }, { 15366, 10, -4 }, { 25022, 10, -4 }, { 36253, 10, -4 }, { 45653, 10, -4 }, { -4691, 10, -4 }, { 40988, 10, -4 }, { -7467, 10, -4 }, { 28048, 10, -4 }, { 31269, 10, -4 }, { -10347, 10, -4 }, { -14013, 10, -4 }, { 28561, 10, -4 }, { 32044, 10, -4 }, { 30597, 10, -4 }, { 3175, 10, -4 }, { -33674, 10, -4 }, { 1213, 10, -4 }, { -17188, 10, -4 } }, z { { -12508, 10, -4 }, { -7488, 10, -4 }, { 21718, 10, -4 }, { -22986, 10, -4 }, { -569, 10, -4 }, { 1974, 10, -4 }, { 2562, 10, -4 }, { -8344, 10, -4 }, { 9573, 10, -4 }, { 8, 10, -3 }, { 3107, 10, -4 }, { -1125, 10, -4 }, { -6372, 10, -4 }, { 61, 10, -3 }, { 799, 10, -4 }, { -4313, 10, -4 }, { -13748, 10, -4 }, { 9471, 10, -4 }, { -16473, 10, -4 }, { -12329, 10, -4 }, { -267, 10, -3 }, { 2192, 10, -4 }, { 794, 10, -3 }, { -7268, 10, -4 }, { 10996, 10, -4 }, { 20998, 10, -4 }, { 7139, 10, -4 }, { 20478, 10, -4 }, { 1799, 10, -4 }, { 20062, 10, -4 }, { -38, 10, -4 }, { 15463, 10, -4 }, { -917, 10, -3 }, { 2337, 10, -4 }, { -15928, 10, -4 }, { -4421, 10, -4 }, { -13551, 10, -4 }, { -1034, 10, -3 }, { -3245, 10, -4 }, { 13514, 10, -4 }, { -11494, 10, -4 }, { 546, 10, -3 }, { -3615, 10, -4 }, { -16977, 10, -4 }, { 2759, 10, -4 }, { 7718, 10, -4 }, { -2096, 10, -4 }, { 11265, 10, -4 }, { 5981, 10, -4 }, { -10962, 10, -4 }, { -16288, 10, -4 }, { -20671, 10, -4 }, { -27041, 10, -4 }, { -1437, 10, -3 }, { -757, 10, -3 }, { 405, 10, -4 }, { -8847, 10, -4 }, { -17878, 10, -4 }, { 15013, 10, -4 }, { 29831, 10, -4 }, { 28826, 10, -4 }, { -1776, 10, -4 }, { 30711, 10, -4 }, { 22524, 10, -4 }, { 9392, 10, -4 }, { -23078, 10, -4 }, { -2579, 10, -4 }, { -18814, 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 "0044CCB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713728, 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 { 60904, 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 { "10079526 769 18267891448559337740", "10290309 65 17759239596933044391", "11513181 2 18336829787684828765", "117089 54 18411985779688286237", "12166972 35 18060701705865677379", "12660671 118 16879339237479985060", "13690498 29 18334014960871931239", "14114211 80 17617372884346126941", "14117953 113 18410565173092208191", "14295345 954 18267586999333692426", "15876981 60 18187092719642213951", "16067689 302 18193000537531834211", "208703 8 18410853304593195647", "21779490 94 17845923156669017816", "23559900 14 18343577478119024435", "255183 451 18337953519219106495", "4017518 198 17328587730994182757", "4144715 1 18338238266855401739", "46194498 28 18341325673983419562", "469060 322 17169577137606877164", "6608658 132 17968091980779364763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71991, 10, -2 }, { 1819, 10, -2 }, { 58, 10, -1 }, { 179, 10, -2 }, { 97, 10, -2 }, { 214, 10, -2 }, { -31, 10, -2 }, { -2113, 10, -2 }, { 555, 10, -2 }, { 287, 10, -2 }, { 16, 10, -1 }, { -113, 10, -2 }, { 68, 10, -2 }, { 256, 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 { 1519709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4026, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 69, 39, 90, 104, 113, 31, 127, 106, 41, 60, 75, 54, 80, 76, 96, 79, 144, 3, 125, 37, 74, 119, 45, 112, 150, 148, 17, 46, 101, 81, 61, 156, 50, 24, 36, 135, 115, 70, 95, 53, 142, 155, 121, 44, 146, 52, 163, 134, 62, 16, 161, 130, 107, 117, 129, 91, 38, 145, 57, 32, 68, 73, 139, 160, 48, 153, 94, 110, 158, 35, 63, 72, 102, 118, 59, 77, 152, 108, 89, 15, 47, 67, 23, 88, 97, 114, 154, 86, 126, 5, 93, 28, 85, 55, 51, 98, 29, 109, 149, 159, 133, 143, 136, 56, 34, 151, 100, 137, 128, 116, 103, 65, 9, 138, 25, 30, 122, 92, 132, 162, 64, 111, 124, 8, 87, 78, 2, 12, 43, 147, 20, 157, 71, 131, 42, 27, 49, 14, 4, 120, 123, 140, 6, 58, 83, 7, 22, 105, 141, 82, 33, 21, 19, 84, 13, 66, 40, 99, 11, 18, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.18", "10 0.33", "12 0.27", "13 0.27", "15 0.28", "16 0.28", "18 0.57", "19 0.3", "2 -0.56", "20 0.54", "21 0.09", "22 0.47", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.05", "32 -0.15", "33 0.18", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.28", "55 0.37", "56 0.37", "57 0.06", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.37", "8 -0.73", "9 -0.51" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 142, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 5 23 26 27 28 rings", "6 2 6 12 13 15 16 rings", "6 21 24 25 29 30 32 rings", "6 31 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }