PC-Compounds ::= { { id { id cid 44563312 }, 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 }, element { 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, 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, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 17, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 16, bottom 7, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 19, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 12, below 35, 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 }, conformers { { x { { -24148, 10, -4 }, { 506, 10, -3 }, { -45191, 10, -4 }, { -5459, 10, -3 }, { 68361, 10, -4 }, { -51681, 10, -4 }, { -11876, 10, -4 }, { -548, 10, -4 }, { 13196, 10, -4 }, { 16964, 10, -4 }, { -23896, 10, -4 }, { -8294, 10, -4 }, { 31487, 10, -4 }, { 5627, 10, -4 }, { -6286, 10, -4 }, { -21289, 10, -4 }, { 23819, 10, -4 }, { -14143, 10, -4 }, { 41469, 10, -4 }, { 37734, 10, -4 }, { 35106, 10, -4 }, { 32759, 10, -4 }, { -37357, 10, -4 }, { 49958, 10, -4 }, { 53177, 10, -4 }, { 57876, 10, -4 }, { -40674, 10, -4 }, { -58857, 10, -4 }, { -73763, 10, -4 }, { 482, 10, -4 }, { 12837, 10, -4 }, { 17388, 10, -4 }, { -15745, 10, -4 }, { -8328, 10, -4 }, { 7862, 10, -4 }, { -4927, 10, -4 }, { -1573, 10, -4 }, { -27055, 10, -4 }, { -23604, 10, -4 }, { 23824, 10, -4 }, { 2141, 10, -3 }, { -4935, 10, -4 }, { -20987, 10, -4 }, { -18475, 10, -4 }, { 38165, 10, -4 }, { 44922, 10, -4 }, { 31988, 10, -4 }, { 29603, 10, -4 }, { 28055, 10, -4 }, { 43262, 10, -4 }, { 28254, 10, -4 }, { -3078, 10, -3 }, { 53509, 10, -4 }, { 5181, 10, -3 }, { -1761, 10, -4 }, { 59924, 10, -4 }, { -37277, 10, -4 }, { -35737, 10, -4 }, { -78494, 10, -4 }, { -77007, 10, -4 }, { -76746, 10, -4 } }, y { { -9535, 10, -4 }, { 14426, 10, -4 }, { -17647, 10, -4 }, { 7348, 10, -4 }, { 13832, 10, -4 }, { 30265, 10, -4 }, { -6899, 10, -4 }, { -16115, 10, -4 }, { -1285, 10, -3 }, { 1862, 10, -4 }, { -13355, 10, -4 }, { 7517, 10, -4 }, { 5913, 10, -4 }, { 1198, 10, -3 }, { -30133, 10, -4 }, { -28555, 10, -4 }, { -2259, 10, -3 }, { -7815, 10, -4 }, { -4851, 10, -4 }, { -19141, 10, -4 }, { 19573, 10, -4 }, { 7199, 10, -4 }, { -933, 10, -3 }, { 22788, 10, -4 }, { -2227, 10, -4 }, { 11685, 10, -4 }, { 5426, 10, -4 }, { 20365, 10, -4 }, { 20867, 10, -4 }, { -14721, 10, -4 }, { -1396, 10, -3 }, { 1975, 10, -4 }, { 1456, 10, -3 }, { 8421, 10, -4 }, { 21603, 10, -4 }, { -33661, 10, -4 }, { -37437, 10, -4 }, { -33464, 10, -4 }, { -33686, 10, -4 }, { -22504, 10, -4 }, { -32833, 10, -4 }, { -6713, 10, -4 }, { -6, 10, -4 }, { -17406, 10, -4 }, { -2068, 10, -3 }, { -26179, 10, -4 }, { 19538, 10, -4 }, { 27742, 10, -4 }, { -1162, 10, -4 }, { 7438, 10, -4 }, { 16453, 10, -4 }, { -14988, 10, -4 }, { 24214, 10, -4 }, { 32037, 10, -4 }, { 21176, 10, -4 }, { -10128, 10, -4 }, { 10165, 10, -4 }, { 9973, 10, -4 }, { 16216, 10, -4 }, { 31296, 10, -4 }, { 15777, 10, -4 } }, z { { -18708, 10, -4 }, { 17265, 10, -4 }, { 4795, 10, -4 }, { -1846, 10, -4 }, { -13928, 10, -4 }, { -2105, 10, -4 }, { 244, 10, -3 }, { -2594, 10, -4 }, { 3441, 10, -4 }, { -267, 10, -4 }, { -4985, 10, -4 }, { -1712, 10, -4 }, { 4571, 10, -4 }, { 3284, 10, -4 }, { -704, 10, -4 }, { -394, 10, -3 }, { -1897, 10, -4 }, { 17787, 10, -4 }, { 92, 10, -4 }, { 3192, 10, -4 }, { -1956, 10, -4 }, { 1992, 10, -3 }, { 239, 10, -4 }, { -1497, 10, -4 }, { -5949, 10, -4 }, { -7883, 10, -4 }, { -437, 10, -4 }, { -2574, 10, -4 }, { -4044, 10, -4 }, { -13486, 10, -4 }, { 14325, 10, -4 }, { -11292, 10, -4 }, { 2103, 10, -4 }, { -12643, 10, -4 }, { -1459, 10, -4 }, { 9581, 10, -4 }, { -736, 10, -3 }, { 3973, 10, -4 }, { -13346, 10, -4 }, { -12877, 10, -4 }, { 118, 10, -3 }, { 23547, 10, -4 }, { 2125, 10, -3 }, { 20818, 10, -4 }, { 14045, 10, -4 }, { -1182, 10, -4 }, { -12496, 10, -4 }, { 2866, 10, -4 }, { 25185, 10, -4 }, { 2308, 10, -3 }, { 23639, 10, -4 }, { -23276, 10, -4 }, { 8758, 10, -4 }, { -707, 10, -3 }, { 1883, 10, -3 }, { -9068, 10, -4 }, { 8816, 10, -4 }, { -9071, 10, -4 }, { 464, 10, -3 }, { -4617, 10, -4 }, { -13243, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A7FB7000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 907947, 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 { 55916, 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 18113343003490664353", "10554248 39 18262501599019873071", "10906281 52 18130520634448050627", "11135609 187 18338804524376589812", "12011746 2 17989492926599325634", "12107183 9 18191012422528967354", 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1201355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 6, 4, 11, 18, 7, 13, 10, 8, 17, 14, 16, 3, 9, 2, 15, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -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 { 58, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }