PC-Compounds ::= { { id { id cid 5281800 }, 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, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, o, o, o, o, o, o, o, o, 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, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 40, 40, 41, 41, 42, 43, 43 }, aid2 { 16, 20, 19, 22, 20, 25, 17, 29, 22, 28, 18, 60, 21, 61, 23, 62, 24, 63, 26, 66, 29, 36, 76, 39, 77, 42, 79, 44, 80, 17, 18, 45, 19, 46, 22, 47, 26, 48, 21, 49, 23, 50, 51, 24, 52, 25, 53, 27, 54, 55, 56, 57, 58, 59, 30, 64, 65, 31, 32, 67, 68, 33, 69, 34, 35, 38, 70, 36, 71, 37, 72, 39, 39, 73, 40, 41, 42, 74, 43, 75, 44, 44, 78 }, order { 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, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 16, above 1, top 17, bottom 18, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 16, bottom 19, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 22, bottom 16, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 26, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 21, bottom 3, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 20, bottom 23, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 5, bottom 18, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 8, top 21, bottom 24, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 9, top 25, bottom 23, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 27, bottom 24, below 54, parity counterclockwise, type tetrahedral }, planar { left 31, ltop 29, lbottom 69, right 33, rtop 70, rbottom 38, parity opposite, 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, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -276, 10, -4 }, { 24876, 10, -4 }, { -17049, 10, -4 }, { -11224, 10, -4 }, { 42441, 10, -4 }, { 2387, 10, -3 }, { -4577, 10, -4 }, { -1447, 10, -3 }, { -37687, 10, -4 }, { 16785, 10, -4 }, { -14543, 10, -4 }, { 73799, 10, -4 }, { 83552, 10, -4 }, { -8025, 10, -3 }, { -96043, 10, -4 }, { 5943, 10, -4 }, { 2613, 10, -4 }, { 21041, 10, -4 }, { 10975, 10, -4 }, { -402, 10, -3 }, { -3249, 10, -4 }, { 2843, 10, -3 }, { -14386, 10, -4 }, { -28042, 10, -4 }, { -27659, 10, -4 }, { 8684, 10, -4 }, { -40616, 10, -4 }, { 49918, 10, -4 }, { -18598, 10, -4 }, { 64797, 10, -4 }, { -32572, 10, -4 }, { 69787, 10, -4 }, { -41895, 10, -4 }, { 69506, 10, -4 }, { 74681, 10, -4 }, { 74123, 10, -4 }, { 79294, 10, -4 }, { -56074, 10, -4 }, { 79016, 10, -4 }, { -6157, 10, -3 }, { -63999, 10, -4 }, { -74993, 10, -4 }, { -77419, 10, -4 }, { -82918, 10, -4 }, { 1726, 10, -4 }, { 5245, 10, -4 }, { 24749, 10, -4 }, { 8496, 10, -4 }, { 2642, 10, -4 }, { 6472, 10, -4 }, { 25945, 10, -4 }, { -12545, 10, -4 }, { -30906, 10, -4 }, { -26251, 10, -4 }, { -1763, 10, -4 }, { 11622, 10, -4 }, { -42402, 10, -4 }, { -49224, 10, -4 }, { -39972, 10, -4 }, { 21114, 10, -4 }, { 3017, 10, -4 }, { -5672, 10, -4 }, { -35425, 10, -4 }, { 47877, 10, -4 }, { 46999, 10, -4 }, { 15207, 10, -4 }, { 70536, 10, -4 }, { 66746, 10, -4 }, { -3462, 10, -3 }, { -39194, 10, -4 }, { 65694, 10, -4 }, { 7493, 10, -3 }, { 83074, 10, -4 }, { -55716, 10, -4 }, { -59879, 10, -4 }, { 70102, 10, -4 }, { 86546, 10, -4 }, { -83481, 10, -4 }, { -73329, 10, -4 }, { -99933, 10, -4 } }, y { { 17422, 10, -4 }, { -13824, 10, -4 }, { 27962, 10, -4 }, { -8822, 10, -4 }, { 732, 10, -4 }, { 2193, 10, -3 }, { 52948, 10, -4 }, { 53208, 10, -4 }, { 37009, 10, -4 }, { -40003, 10, -4 }, { -10859, 10, -4 }, { 6752, 10, -4 }, { -18901, 10, -4 }, { -14034, 10, -4 }, { -26723, 10, -4 }, { 7771, 10, -4 }, { -6135, 10, -4 }, { 10156, 10, -4 }, { -16847, 10, -4 }, { 29093, 10, -4 }, { 41306, 10, -4 }, { -1566, 10, -4 }, { 40995, 10, -4 }, { 38987, 10, -4 }, { 26805, 10, -4 }, { -3067, 10, -3 }, { 25254, 10, -4 }, { -6893, 10, -4 }, { -10994, 10, -4 }, { -4073, 10, -4 }, { -1357, 10, -3 }, { -7993, 10, -4 }, { -16006, 10, -4 }, { 1255, 10, -4 }, { -20865, 10, -4 }, { -2369, 10, -4 }, { -2449, 10, -3 }, { -18804, 10, -4 }, { -15241, 10, -4 }, { -15068, 10, -4 }, { -25186, 10, -4 }, { -17713, 10, -4 }, { -27834, 10, -4 }, { -24097, 10, -4 }, { 8606, 10, -4 }, { -616, 10, -3 }, { 11943, 10, -4 }, { -17358, 10, -4 }, { 30899, 10, -4 }, { 41907, 10, -4 }, { -2075, 10, -4 }, { 32945, 10, -4 }, { 48042, 10, -4 }, { 17626, 10, -4 }, { -33784, 10, -4 }, { -30862, 10, -4 }, { 34013, 10, -4 }, { 23877, 10, -4 }, { 16605, 10, -4 }, { 2035, 10, -3 }, { 53165, 10, -4 }, { 54269, 10, -4 }, { 28807, 10, -4 }, { -17573, 10, -4 }, { -4112, 10, -4 }, { -48711, 10, -4 }, { -9393, 10, -4 }, { 6619, 10, -4 }, { -13556, 10, -4 }, { -16138, 10, -4 }, { 1129, 10, -3 }, { -28162, 10, -4 }, { -34554, 10, -4 }, { -9893, 10, -4 }, { -2818, 10, -3 }, { 15093, 10, -4 }, { -2815, 10, -3 }, { -32814, 10, -4 }, { -9768, 10, -4 }, { -3117, 10, -3 } }, z { { 84, 10, -4 }, { 8901, 10, -4 }, { 13149, 10, -4 }, { 5276, 10, -4 }, { 13798, 10, -4 }, { 16355, 10, -4 }, { 6354, 10, -4 }, { -19656, 10, -4 }, { -16026, 10, -4 }, { 11091, 10, -4 }, { -17497, 10, -4 }, { -25536, 10, -4 }, { -2995, 10, -3 }, { 18732, 10, -4 }, { -288, 10, -4 }, { 8582, 10, -4 }, { 3172, 10, -4 }, { 8799, 10, -4 }, { 10215, 10, -4 }, { 7324, 10, -4 }, { -1818, 10, -4 }, { 15255, 10, -4 }, { -12299, 10, -4 }, { -5718, 10, -4 }, { 3613, 10, -4 }, { 4182, 10, -4 }, { 11528, 10, -4 }, { 23143, 10, -4 }, { -5983, 10, -4 }, { 21368, 10, -4 }, { -1826, 10, -4 }, { 7672, 10, -4 }, { -11147, 10, -4 }, { -2767, 10, -4 }, { 5456, 10, -4 }, { -15422, 10, -4 }, { -72, 10, -2 }, { -8269, 10, -4 }, { -17638, 10, -4 }, { 3994, 10, -4 }, { -1781, 10, -3 }, { 6717, 10, -4 }, { -15086, 10, -4 }, { -2824, 10, -4 }, { 18705, 10, -4 }, { -7495, 10, -4 }, { -1364, 10, -4 }, { 20904, 10, -4 }, { 15793, 10, -4 }, { -6847, 10, -4 }, { 25949, 10, -4 }, { -19524, 10, -4 }, { -24, 10, -3 }, { -2216, 10, -4 }, { 5091, 10, -4 }, { -6366, 10, -4 }, { 17862, 10, -4 }, { 4917, 10, -4 }, { 18223, 10, -4 }, { 25547, 10, -4 }, { 12424, 10, -4 }, { -23658, 10, -4 }, { -20736, 10, -4 }, { 2171, 10, -3 }, { 33339, 10, -4 }, { 7063, 10, -4 }, { 29052, 10, -4 }, { 22906, 10, -4 }, { 8815, 10, -4 }, { -21682, 10, -4 }, { -1034, 10, -4 }, { 13506, 10, -4 }, { -8788, 10, -4 }, { 11543, 10, -4 }, { -27417, 10, -4 }, { -22168, 10, -4 }, { -29603, 10, -4 }, { -22608, 10, -4 }, { 24068, 10, -4 }, { -8014, 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 "0050980800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123422, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 116859, 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 { "10190108 129 18413388748152093995", "11331351 85 17774716567023447937", "13617811 41 18335417989776445782", "13782708 43 17632568345621177282", "14040222 275 18337676428781376234", "14295346 376 18271817761200364998", "14400156 266 18341894078925374997", "14918310 93 17489311867252390126", "15198563 99 18335410241165165453", "15400415 2 17329692233479704745", "16989713 51 18410291368109578941", "16991971 28 18338799017511397107", "21792938 79 15502388819470618709", "21792965 169 18186812353384568246", "21927370 108 18408044018435354859", "23576562 1 18260831492692807548", "25269216 80 18411420592995939414", "3552219 110 17822014198754523725", "44880168 125 17489013950718597558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81746, 10, -2 }, { 2618, 10, -2 }, { 609, 10, -2 }, { 212, 10, -2 }, { 651, 10, -2 }, { 923, 10, -2 }, { -69, 10, -2 }, { -315, 10, -1 }, { -829, 10, -2 }, { -793, 10, -2 }, { -171, 10, -2 }, { 324, 10, -2 }, { -14, 10, -2 }, { 38, 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 { 1733013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 39, 82, 80, 37, 73, 61, 53, 98, 66, 96, 64, 60, 77, 46, 83, 35, 50, 38, 41, 79, 85, 88, 91, 13, 22, 90, 62, 47, 63, 75, 76, 40, 67, 5, 25, 44, 58, 33, 20, 52, 68, 54, 17, 31, 57, 99, 65, 72, 74, 18, 34, 97, 70, 56, 32, 42, 78, 89, 21, 28, 81, 69, 45, 48, 71, 30, 24, 27, 26, 49, 84, 11, 10, 12, 94, 51, 9, 92, 36, 19, 93, 23, 15, 43, 59, 14, 95, 100, 7, 16, 86, 87, 8, 55, 4, 6, 3, 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 { "60", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.53", "13 -0.53", "14 -0.53", "15 -0.53", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.56", "21 0.28", "22 0.56", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "28 0.28", "29 0.71", "3 -0.56", "30 0.14", "31 -0.14", "32 -0.14", "33 -0.18", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 0.03", "39 0.08", "4 -0.43", "40 -0.15", "41 -0.15", "42 0.08", "43 -0.15", "44 0.08", "5 -0.56", "6 -0.68", "60 0.4", "61 0.4", "62 0.4", "63 0.4", "66 0.4", "69 0.15", "7 -0.68", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.45", "77 0.45", "78 0.15", "79 0.45", "8 -0.68", "80 0.45", "9 -0.68" } }, { 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 { 134, 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 { "23", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 13 donor", "1 14 donor", "1 15 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 16 17 18 19 22 rings", "6 3 20 21 23 24 25 rings", "6 32 34 35 36 37 39 rings", "6 38 40 41 42 43 44 rings" } } }, count { heavy-atom 44, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 180 } } }