PC-Compounds ::= { { id { id cid 99474 }, 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 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 8, 15, 15, 29, 27, 72, 5, 6, 11, 16, 7, 10, 31, 8, 12, 32, 9, 17, 33, 10, 34, 13, 14, 35, 36, 37, 13, 38, 39, 15, 20, 40, 41, 42, 18, 19, 23, 21, 43, 44, 45, 22, 46, 47, 22, 24, 25, 48, 49, 50, 51, 52, 26, 53, 54, 55, 56, 57, 58, 27, 59, 60, 27, 61, 62, 28, 63, 64, 65, 29, 30, 66, 67, 68, 69, 70, 71 }, order { 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, 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 } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 12, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 15, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 18, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 25, bottom 24, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 26, top 30, bottom 29, below 66, parity counterclockwise, 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, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -33374, 10, -4 }, { -48313, 10, -4 }, { 81326, 10, -4 }, { -4649, 10, -4 }, { 1513, 10, -4 }, { -18799, 10, -4 }, { 15709, 10, -4 }, { -21871, 10, -4 }, { 2491, 10, -3 }, { -9413, 10, -4 }, { 4043, 10, -4 }, { -30879, 10, -4 }, { 18723, 10, -4 }, { 39635, 10, -4 }, { -41364, 10, -4 }, { -5194, 10, -4 }, { 21245, 10, -4 }, { 44406, 10, -4 }, { 49017, 10, -4 }, { -35199, 10, -4 }, { -51341, 10, -4 }, { 36062, 10, -4 }, { 40498, 10, -4 }, { 5921, 10, -3 }, { 63925, 10, -4 }, { -62141, 10, -4 }, { 67576, 10, -4 }, { -68638, 10, -4 }, { -57857, 10, -4 }, { -78766, 10, -4 }, { 2277, 10, -4 }, { -18301, 10, -4 }, { 15544, 10, -4 }, { -24278, 10, -4 }, { 25495, 10, -4 }, { -10022, 10, -4 }, { -7986, 10, -4 }, { 3695, 10, -4 }, { 148, 10, -4 }, { -28601, 10, -4 }, { 19329, 10, -4 }, { 24525, 10, -4 }, { 4539, 10, -4 }, { -11967, 10, -4 }, { -8595, 10, -4 }, { 16412, 10, -4 }, { 1881, 10, -3 }, { 47, 10, -1 }, { 46898, 10, -4 }, { -27249, 10, -4 }, { -44134, 10, -4 }, { -37421, 10, -4 }, { -46208, 10, -4 }, { -56246, 10, -4 }, { 40067, 10, -4 }, { 50386, 10, -4 }, { 33271, 10, -4 }, { 38659, 10, -4 }, { 618, 10, -2 }, { 61998, 10, -4 }, { 66791, 10, -4 }, { 69813, 10, -4 }, { -69697, 10, -4 }, { -57695, 10, -4 }, { 66165, 10, -4 }, { -739, 10, -2 }, { -62394, 10, -4 }, { -52687, 10, -4 }, { -83605, 10, -4 }, { -86584, 10, -4 }, { -73983, 10, -4 }, { 827, 10, -2 } }, y { { -8855, 10, -4 }, { 2568, 10, -4 }, { -6562, 10, -4 }, { 918, 10, -3 }, { -4481, 10, -4 }, { 7686, 10, -4 }, { -6501, 10, -4 }, { -7418, 10, -4 }, { 4868, 10, -4 }, { -14373, 10, -4 }, { 20036, 10, -4 }, { 14297, 10, -4 }, { 19013, 10, -4 }, { 3492, 10, -4 }, { 2985, 10, -4 }, { 11516, 10, -4 }, { -20188, 10, -4 }, { -11082, 10, -4 }, { 12383, 10, -4 }, { 27091, 10, -4 }, { 4676, 10, -4 }, { -21404, 10, -4 }, { 8056, 10, -4 }, { -13588, 10, -4 }, { 10045, 10, -4 }, { -6113, 10, -4 }, { -4651, 10, -4 }, { -6654, 10, -4 }, { -8004, 10, -4 }, { -18018, 10, -4 }, { -4928, 10, -4 }, { 10372, 10, -4 }, { -6281, 10, -4 }, { -11371, 10, -4 }, { 3349, 10, -4 }, { -15996, 10, -4 }, { -24154, 10, -4 }, { 19111, 10, -4 }, { 30008, 10, -4 }, { 16926, 10, -4 }, { 22191, 10, -4 }, { 26324, 10, -4 }, { 10442, 10, -4 }, { 4546, 10, -4 }, { 21692, 10, -4 }, { -28007, 10, -4 }, { -22268, 10, -4 }, { 10528, 10, -4 }, { 23002, 10, -4 }, { 34604, 10, -4 }, { 31318, 10, -4 }, { 25379, 10, -4 }, { 4193, 10, -4 }, { 14459, 10, -4 }, { -31493, 10, -4 }, { 6247, 10, -4 }, { 2787, 10, -4 }, { 18798, 10, -4 }, { -24066, 10, -4 }, { -11972, 10, -4 }, { 13472, 10, -4 }, { 16163, 10, -4 }, { -4029, 10, -4 }, { -15837, 10, -4 }, { -7569, 10, -4 }, { 2853, 10, -4 }, { -7423, 10, -4 }, { -17654, 10, -4 }, { -18137, 10, -4 }, { -16856, 10, -4 }, { -27751, 10, -4 }, { -3841, 10, -4 } }, z { { -359, 10, -3 }, { 11174, 10, -4 }, { 2426, 10, -4 }, { -741, 10, -4 }, { 3085, 10, -4 }, { 5599, 10, -4 }, { -2285, 10, -4 }, { 4683, 10, -4 }, { 3061, 10, -4 }, { -821, 10, -4 }, { 5786, 10, -4 }, { -1135, 10, -4 }, { 1269, 10, -4 }, { -2532, 10, -4 }, { -1377, 10, -4 }, { -16049, 10, -4 }, { 1957, 10, -4 }, { -1787, 10, -4 }, { 6168, 10, -4 }, { 5932, 10, -4 }, { -12892, 10, -4 }, { 357, 10, -4 }, { -17296, 10, -4 }, { -3504, 10, -4 }, { 3767, 10, -4 }, { -12512, 10, -4 }, { 5597, 10, -4 }, { 1337, 10, -4 }, { 12088, 10, -4 }, { 2233, 10, -4 }, { 14088, 10, -4 }, { 16241, 10, -4 }, { -13235, 10, -4 }, { 14637, 10, -4 }, { 13965, 10, -4 }, { -11631, 10, -4 }, { 3884, 10, -4 }, { 16719, 10, -4 }, { 3408, 10, -4 }, { -11492, 10, -4 }, { -9178, 10, -4 }, { 7013, 10, -4 }, { -20902, 10, -4 }, { -21087, 10, -4 }, { -18291, 10, -4 }, { -4025, 10, -4 }, { 1245, 10, -3 }, { 16807, 10, -4 }, { 4438, 10, -4 }, { 539, 10, -3 }, { 1238, 10, -4 }, { 16516, 10, -4 }, { -22567, 10, -4 }, { -12158, 10, -4 }, { 996, 10, -4 }, { -21642, 10, -4 }, { -2361, 10, -3 }, { -18325, 10, -4 }, { -1497, 10, -4 }, { -13994, 10, -4 }, { -6252, 10, -4 }, { 10713, 10, -4 }, { -20176, 10, -4 }, { -14981, 10, -4 }, { 1607, 10, -3 }, { 2931, 10, -4 }, { 2204, 10, -3 }, { 11462, 10, -4 }, { 12056, 10, -4 }, { -5345, 10, -4 }, { 698, 10, -4 }, { -6809, 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 "0001849200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1022066, 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 { 51164, 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 18261386793894211968", "10050765 1 18123751954551189353", "10299344 5 17632296787312606951", "106641 1 17275381028059660426", "11135609 99 18268149932687435095", "11315181 36 18040439888504259273", "11646440 116 18202286913696962928", "11719270 70 18260827094851543730", "11963148 33 18259979405256267442", "12166972 35 18334579052923358084", "12236239 1 17561083600660665681", "12516196 113 18202845456744938728", "12596602 18 17561086882031524154", "12838862 33 18338779183726359794", "13073987 5 18342176618093716680", "13533116 47 18272369814621153432", "13685833 64 18411700997570900609", "13782708 43 18116152173615575446", "13862211 1 18411982459599477193", "13914758 101 15502365699656141997", "14170010 4 18410854395039790384", "14251764 18 17988925591041261440", "14394314 77 18271813371970830865", "14849402 71 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software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1292684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3293, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.56", "14 0.14", "15 0.56", "17 0.14", "18 -0.28", "2 -0.56", "22 -0.29", "24 0.14", "27 0.28", "29 0.28", "3 -0.68", "55 0.15", "72 0.4", "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 { 3, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "5 1 6 8 12 15 rings", "5 4 5 6 8 10 rings", "6 14 18 19 24 25 27 rings", "6 2 15 21 26 28 29 rings", "6 4 5 7 9 11 13 rings", "6 7 9 14 17 18 22 rings" } } }, count { heavy-atom 30, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }