PC-Compounds ::= { { id { id cid 16746500 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 9, 16, 27, 33, 34, 7, 9, 15, 6, 8, 9, 35, 7, 11, 36, 12, 37, 10, 14, 38, 13, 39, 40, 13, 41, 16, 17, 42, 43, 44, 45, 18, 46, 47, 20, 19, 48, 22, 23, 21, 24, 21, 49, 50, 25, 51, 26, 52, 29, 30, 28, 53, 28, 54, 55, 56, 57, 58, 31, 59, 32, 60, 33, 61, 33, 62, 63, 64, 65 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 8, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 11, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 12, bottom 6, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 10, bottom 14, below 38, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 15703, 10, -4 }, { 12335, 10, -4 }, { -68621, 10, -4 }, { 15798, 10, -4 }, { 10819, 10, -4 }, { 17653, 10, -4 }, { 14739, 10, -4 }, { 14936, 10, -4 }, { 1461, 10, -3 }, { 10263, 10, -4 }, { 14203, 10, -4 }, { 1647, 10, -4 }, { 10985, 10, -4 }, { 9166, 10, -4 }, { 18843, 10, -4 }, { 1108, 10, -4 }, { -9943, 10, -4 }, { 33635, 10, -4 }, { -22073, 10, -4 }, { -11022, 10, -4 }, { -2261, 10, -3 }, { 40401, 10, -4 }, { 40611, 10, -4 }, { -34098, 10, -4 }, { 54144, 10, -4 }, { 54353, 10, -4 }, { 10869, 10, -4 }, { 61119, 10, -4 }, { -44243, 10, -4 }, { -35556, 10, -4 }, { -55847, 10, -4 }, { -4716, 10, -3 }, { -57306, 10, -4 }, { -69461, 10, -4 }, { -128, 10, -4 }, { 2857, 10, -3 }, { 23006, 10, -4 }, { 25883, 10, -4 }, { 16262, 10, -4 }, { -159, 10, -4 }, { 14924, 10, -4 }, { 8737, 10, -4 }, { -1726, 10, -4 }, { 13358, 10, -4 }, { 11519, 10, -4 }, { 14465, 10, -4 }, { 13923, 10, -4 }, { -9407, 10, -4 }, { -12213, 10, -4 }, { -31882, 10, -4 }, { 35083, 10, -4 }, { 3547, 10, -3 }, { 59411, 10, -4 }, { 59785, 10, -4 }, { 7676, 10, -4 }, { 4323, 10, -4 }, { 20771, 10, -4 }, { 71818, 10, -4 }, { -43427, 10, -4 }, { -28071, 10, -4 }, { -6369, 10, -3 }, { -47675, 10, -4 }, { -79102, 10, -4 }, { -69418, 10, -4 }, { -61689, 10, -4 } }, y { { -28891, 10, -4 }, { 3338, 10, -3 }, { -12897, 10, -4 }, { -5272, 10, -4 }, { -15528, 10, -4 }, { -1904, 10, -4 }, { 5678, 10, -4 }, { -25289, 10, -4 }, { -18015, 10, -4 }, { -1954, 10, -3 }, { 3675, 10, -4 }, { 13293, 10, -4 }, { -4513, 10, -4 }, { -39305, 10, -4 }, { -2858, 10, -4 }, { 2677, 10, -3 }, { 6685, 10, -4 }, { -2298, 10, -4 }, { 13554, 10, -4 }, { 3364, 10, -3 }, { 27032, 10, -4 }, { 9869, 10, -4 }, { -13944, 10, -4 }, { 6705, 10, -4 }, { 1039, 10, -3 }, { -13424, 10, -4 }, { 47139, 10, -4 }, { -1257, 10, -4 }, { 13784, 10, -4 }, { -6961, 10, -4 }, { 7197, 10, -4 }, { -13549, 10, -4 }, { -647, 10, -3 }, { -26873, 10, -4 }, { -14555, 10, -4 }, { -3514, 10, -4 }, { 12586, 10, -4 }, { -26186, 10, -4 }, { -24078, 10, -4 }, { -2244, 10, -3 }, { 14357, 10, -4 }, { -24, 10, -3 }, { -39014, 10, -4 }, { -44146, 10, -4 }, { -4567, 10, -3 }, { -10988, 10, -4 }, { 6386, 10, -4 }, { -3685, 10, -4 }, { 44081, 10, -4 }, { 32698, 10, -4 }, { 19026, 10, -4 }, { -2349, 10, -3 }, { 19865, 10, -4 }, { -22492, 10, -4 }, { 53141, 10, -4 }, { 48448, 10, -4 }, { 50795, 10, -4 }, { -852, 10, -4 }, { 24361, 10, -4 }, { -12815, 10, -4 }, { 12744, 10, -4 }, { -24153, 10, -4 }, { -30352, 10, -4 }, { -28865, 10, -4 }, { -3249, 10, -3 } }, z { { -4482, 10, -4 }, { 11848, 10, -4 }, { -16618, 10, -4 }, { -4919, 10, -4 }, { 15437, 10, -4 }, { 17836, 10, -4 }, { 4792, 10, -4 }, { 2644, 10, -3 }, { 942, 10, -4 }, { 40107, 10, -4 }, { 31251, 10, -4 }, { 4298, 10, -4 }, { 41388, 10, -4 }, { 24499, 10, -4 }, { -1888, 10, -3 }, { 7852, 10, -4 }, { 229, 10, -4 }, { -21389, 10, -4 }, { -286, 10, -4 }, { 7339, 10, -4 }, { 3269, 10, -4 }, { -20523, 10, -4 }, { -24591, 10, -4 }, { -4507, 10, -4 }, { -22859, 10, -4 }, { -26926, 10, -4 }, { 15297, 10, -4 }, { -2606, 10, -3 }, { -10952, 10, -4 }, { -2128, 10, -4 }, { -15014, 10, -4 }, { -6189, 10, -4 }, { -12633, 10, -4 }, { -13869, 10, -4 }, { 15659, 10, -4 }, { 18004, 10, -4 }, { 2774, 10, -4 }, { 26558, 10, -4 }, { 48088, 10, -4 }, { 41972, 10, -4 }, { 32979, 10, -4 }, { 51119, 10, -4 }, { 23385, 10, -4 }, { 15635, 10, -4 }, { 33097, 10, -4 }, { -24801, 10, -4 }, { -22117, 10, -4 }, { -291, 10, -3 }, { 10016, 10, -4 }, { 3321, 10, -4 }, { -1808, 10, -3 }, { -25314, 10, -4 }, { -22196, 10, -4 }, { -29422, 10, -4 }, { 671, 10, -3 }, { 23982, 10, -4 }, { 18214, 10, -4 }, { -27882, 10, -4 }, { -13298, 10, -4 }, { 3146, 10, -4 }, { -20093, 10, -4 }, { -3967, 10, -4 }, { -17723, 10, -4 }, { -3099, 10, -4 }, { -19161, 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 "00FF880400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1218957, 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 { 40671, 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 { "10169797 241 18192427700685173043", "10721379 63 16879343394564143354", "10940486 97 17184466521610917778", "11049842 53 16687671944832783348", "11069576 57 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1481276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3692, 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 "2012.02.08" }, value ivec { 1, 14, 11, 13, 19, 12, 6, 15, 3, 7, 9, 4, 16, 8, 5, 18, 17, 10, 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 { "44", "1 -0.57", "10 0.14", "11 -0.29", "12 -0.14", "13 -0.29", "15 0.44", "16 0.08", "17 -0.15", "18 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.66", "41 0.15", "42 0.15", "48 0.15", "49 0.15", "5 0.06", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.14", "60 0.15", "61 0.15", "62 0.15", "7 0.44", "9 0.57" } }, { 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 { 68, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 9 rings", "6 12 16 17 19 20 21 rings", "6 18 22 23 25 26 28 rings", "6 24 29 30 31 32 33 rings", "6 5 6 8 10 11 13 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }