PC-Compound ::= { id { id cid 1833185 }, 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 }, element { n, 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, 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 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 6, 7, 10, 29, 3, 8, 9, 14, 5, 18, 22, 20, 8, 30, 31, 9, 32, 33, 34, 35, 36, 37, 11, 38, 39, 12, 13, 16, 40, 17, 41, 15, 42, 18, 20, 19, 43, 19, 44, 21, 45, 23, 46, 47, 48, 24, 25, 49, 50, 51, 26, 52, 27, 53, 28, 54, 28, 55, 56 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 14, rtop 15, rbottom 42, 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 }, conformers { { x { { 41502, 10, -4 }, { 12831, 10, -4 }, { 407, 10, -4 }, { -43675, 10, -4 }, { -4177, 10, -3 }, { 33776, 10, -4 }, { 33158, 10, -4 }, { 20987, 10, -4 }, { 20397, 10, -4 }, { 54656, 10, -4 }, { 63432, 10, -4 }, { 72359, 10, -4 }, { 62565, 10, -4 }, { -8426, 10, -4 }, { -2264, 10, -3 }, { 80522, 10, -4 }, { 70727, 10, -4 }, { -32288, 10, -4 }, { 79705, 10, -4 }, { -28655, 10, -4 }, { -32005, 10, -4 }, { -56464, 10, -4 }, { -22609, 10, -4 }, { -57939, 10, -4 }, { -67555, 10, -4 }, { -70727, 10, -4 }, { -80343, 10, -4 }, { -81929, 10, -4 }, { 43633, 10, -4 }, { 31731, 10, -4 }, { 39733, 10, -4 }, { 39121, 10, -4 }, { 31043, 10, -4 }, { 23417, 10, -4 }, { 15279, 10, -4 }, { 14211, 10, -4 }, { 22796, 10, -4 }, { 5964, 10, -3 }, { 52524, 10, -4 }, { 73062, 10, -4 }, { 55685, 10, -4 }, { -5653, 10, -4 }, { 8751, 10, -3 }, { 70106, 10, -4 }, { 86062, 10, -4 }, { -30553, 10, -4 }, { -23372, 10, -4 }, { -40553, 10, -4 }, { -30067, 10, -4 }, { -17991, 10, -4 }, { -14951, 10, -4 }, { -49906, 10, -4 }, { -66642, 10, -4 }, { -71988, 10, -4 }, { -89068, 10, -4 }, { -91888, 10, -4 } }, y { { -88, 10, -2 }, { -9881, 10, -4 }, { -12662, 10, -4 }, { -1464, 10, -4 }, { -12564, 10, -4 }, { 3318, 10, -4 }, { -17434, 10, -4 }, { -1184, 10, -4 }, { -21492, 10, -4 }, { -51, 10, -2 }, { 2955, 10, -4 }, { -3526, 10, -4 }, { 16833, 10, -4 }, { -4118, 10, -4 }, { -521, 10, -3 }, { 3963, 10, -4 }, { 24323, 10, -4 }, { 3362, 10, -4 }, { 17888, 10, -4 }, { -14785, 10, -4 }, { 15458, 10, -4 }, { 3994, 10, -4 }, { -26376, 10, -4 }, { 17692, 10, -4 }, { -4337, 10, -4 }, { 23154, 10, -4 }, { 1123, 10, -4 }, { 14869, 10, -4 }, { -14395, 10, -4 }, { 9548, 10, -4 }, { 8823, 10, -4 }, { -26257, 10, -4 }, { -11679, 10, -4 }, { -6376, 10, -4 }, { 7772, 10, -4 }, { -27297, 10, -4 }, { -28121, 10, -4 }, { -1446, 10, -3 }, { 383, 10, -4 }, { -14367, 10, -4 }, { 21985, 10, -4 }, { 4417, 10, -4 }, { -1047, 10, -4 }, { 35166, 10, -4 }, { 2372, 10, -3 }, { 2455, 10, -3 }, { 14994, 10, -4 }, { 16333, 10, -4 }, { -32133, 10, -4 }, { -33156, 10, -4 }, { -23138, 10, -4 }, { 24883, 10, -4 }, { -15093, 10, -4 }, { 33889, 10, -4 }, { -5325, 10, -4 }, { 19129, 10, -4 } }, z { { 6716, 10, -4 }, { 3787, 10, -4 }, { -71, 10, -3 }, { -223, 10, -3 }, { -9563, 10, -4 }, { 2205, 10, -4 }, { 15815, 10, -4 }, { -4753, 10, -4 }, { 8547, 10, -4 }, { 12958, 10, -4 }, { 3838, 10, -4 }, { -4627, 10, -4 }, { 3932, 10, -4 }, { 3342, 10, -4 }, { -414, 10, -4 }, { -13104, 10, -4 }, { -4545, 10, -4 }, { 3524, 10, -4 }, { -13062, 10, -4 }, { -8351, 10, -4 }, { 12007, 10, -4 }, { -112, 10, -3 }, { -15152, 10, -4 }, { 636, 10, -4 }, { -1795, 10, -4 }, { 1738, 10, -4 }, { -694, 10, -4 }, { 1073, 10, -4 }, { -1661, 10, -4 }, { 10986, 10, -4 }, { -5102, 10, -4 }, { 18365, 10, -4 }, { 24901, 10, -4 }, { -14118, 10, -4 }, { -7496, 10, -4 }, { 15501, 10, -4 }, { 13, 10, -3 }, { 15762, 10, -4 }, { 22222, 10, -4 }, { -4758, 10, -4 }, { 10579, 10, -4 }, { 9804, 10, -4 }, { -1974, 10, -3 }, { -4499, 10, -4 }, { -1966, 10, -3 }, { 61, 10, -2 }, { 18759, 10, -4 }, { 18769, 10, -4 }, { -20742, 10, -4 }, { -7902, 10, -4 }, { -22274, 10, -4 }, { -7, 10, -3 }, { -3055, 10, -4 }, { 2817, 10, -4 }, { -1201, 10, -4 }, { 1865, 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 "001BF8E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 814445, 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 { 40597, 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 { "10 15 14273738469403066106", "10162869 55 16805604819737576015", "10369192 42 18201997704069701725", "106641 1 17530970190007198211", "10670039 82 16916792842511377193", "10939801 23 18408039602397234261", "11135609 127 17703220837372798040", "11181472 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16153713137240572427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55132, 10, -2 }, { 2843, 10, -2 }, { 236, 10, -2 }, { 117, 10, -2 }, { 653, 10, -2 }, { 14, 10, -2 }, { -1, 10, -2 }, { 1812, 10, -2 }, { -474, 10, -2 }, { 0, 10, 0 }, { -21, 10, -2 }, { 135, 10, -2 }, { -34, 10, -2 }, { -259, 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 { 1184809, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 101, 18, 7, 67, 29, 72, 58, 40, 63, 4, 9, 90, 49, 25, 100, 50, 26, 91, 38, 94, 11, 87, 6, 77, 79, 55, 15, 10, 96, 84, 34, 62, 97, 47, 82, 23, 54, 81, 20, 93, 59, 57, 106, 30, 61, 8, 5, 98, 13, 78, 71, 64, 66, 102, 53, 88, 42, 41, 69, 56, 44, 17, 32, 86, 92, 95, 99, 85, 65, 19, 75, 80, 28, 103, 104, 73, 76, 22, 21, 33, 16, 89, 24, 105, 46, 43, 83, 60, 48, 36, 70, 31, 35, 39, 14, 52, 45, 12, 2, 3, 27, 74, 51, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "40", "1 -0.96", "10 0.65", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.48", "15 -0.09", "16 -0.15", "17 -0.15", "18 -0.33", "19 -0.15", "2 -0.49", "20 0.11", "21 0.18", "22 -0.02", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.45", "3 -0.5", "4 0.59", "40 0.15", "41 0.15", "42 0.06", "43 0.15", "44 0.15", "45 0.15", "5 -0.71", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.5", "7 0.5", "8 0.27", "9 0.27" } }, { 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 { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 cation", "1 1 donor", "1 3 acceptor", "1 5 acceptor", "5 4 5 15 18 20 rings", "6 1 2 6 7 8 9 rings", "6 11 12 13 16 17 19 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }