PC-Compounds ::= { { id { id cid 10631 }, 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 }, 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, 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, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 9, 50, 20, 24, 5, 6, 12, 26, 9, 10, 17, 7, 13, 27, 8, 11, 28, 16, 18, 19, 14, 20, 11, 29, 30, 31, 32, 14, 33, 34, 15, 35, 36, 37, 38, 16, 23, 39, 22, 40, 41, 42, 21, 43, 44, 45, 46, 47, 25, 24, 48, 49, 24, 51, 52, 53, 54, 55, 56, 57 }, order { 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, single } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 18, bottom 16, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 5, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 16, bottom 23, below 39, 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 }, conformers { { x { { 35605, 10, -4 }, { 55043, 10, -4 }, { -60376, 10, -4 }, { 13766, 10, -4 }, { 22938, 10, -4 }, { -274, 10, -4 }, { -7, 10, -1 }, { -21719, 10, -4 }, { 36076, 10, -4 }, { 16464, 10, -4 }, { 2115, 10, -4 }, { 22272, 10, -4 }, { -8922, 10, -4 }, { 36678, 10, -4 }, { -23003, 10, -4 }, { -29799, 10, -4 }, { 25054, 10, -4 }, { -28124, 10, -4 }, { -21998, 10, -4 }, { 48374, 10, -4 }, { -43228, 10, -4 }, { -42132, 10, -4 }, { -30636, 10, -4 }, { -4935, 10, -3 }, { 52176, 10, -4 }, { 12416, 10, -4 }, { 567, 10, -4 }, { -7823, 10, -4 }, { 16074, 10, -4 }, { 22395, 10, -4 }, { 2478, 10, -4 }, { -208, 10, -3 }, { 19274, 10, -4 }, { 21504, 10, -4 }, { -4143, 10, -4 }, { -9553, 10, -4 }, { 43218, 10, -4 }, { 40222, 10, -4 }, { -21984, 10, -4 }, { 30066, 10, -4 }, { 31216, 10, -4 }, { 1569, 10, -3 }, { -25695, 10, -4 }, { -23919, 10, -4 }, { -16229, 10, -4 }, { -17916, 10, -4 }, { -32226, 10, -4 }, { -47033, 10, -4 }, { -46358, 10, -4 }, { 42962, 10, -4 }, { -47764, 10, -4 }, { -32179, 10, -4 }, { -25066, 10, -4 }, { -40394, 10, -4 }, { 56757, 10, -4 }, { 43524, 10, -4 }, { 59481, 10, -4 } }, y { { 2255, 10, -4 }, { 789, 10, -4 }, { 7532, 10, -4 }, { -8752, 10, -4 }, { 2688, 10, -4 }, { -8303, 10, -4 }, { 5245, 10, -4 }, { 6489, 10, -4 }, { -1262, 10, -4 }, { 15941, 10, -4 }, { 17325, 10, -4 }, { -21259, 10, -4 }, { -19971, 10, -4 }, { -16636, 10, -4 }, { -19491, 10, -4 }, { -6119, 10, -4 }, { 2685, 10, -4 }, { 19197, 10, -4 }, { 8003, 10, -4 }, { 5571, 10, -4 }, { 19759, 10, -4 }, { -5467, 10, -4 }, { -32145, 10, -4 }, { 7367, 10, -4 }, { 18557, 10, -4 }, { -7737, 10, -4 }, { -92, 10, -2 }, { 5294, 10, -4 }, { 16704, 10, -4 }, { 24456, 10, -4 }, { 18802, 10, -4 }, { 26531, 10, -4 }, { -29393, 10, -4 }, { -24984, 10, -4 }, { -2945, 10, -3 }, { -19831, 10, -4 }, { -20041, 10, -4 }, { -21362, 10, -4 }, { -20109, 10, -4 }, { -6367, 10, -4 }, { 11226, 10, -4 }, { 3486, 10, -4 }, { 19557, 10, -4 }, { 28298, 10, -4 }, { 209, 10, -4 }, { 17655, 10, -4 }, { 7427, 10, -4 }, { 28465, 10, -4 }, { 20649, 10, -4 }, { -2181, 10, -4 }, { -14279, 10, -4 }, { -32524, 10, -4 }, { -41135, 10, -4 }, { -32717, 10, -4 }, { 16636, 10, -4 }, { 25111, 10, -4 }, { 23731, 10, -4 } }, z { { -19072, 10, -4 }, { 9061, 10, -4 }, { -11213, 10, -4 }, { -2978, 10, -4 }, { 1943, 10, -4 }, { 3193, 10, -4 }, { -49, 10, -3 }, { 5051, 10, -4 }, { -5273, 10, -4 }, { -2378, 10, -4 }, { 3022, 10, -4 }, { -912, 10, -4 }, { -1735, 10, -4 }, { -3905, 10, -4 }, { 4346, 10, -4 }, { 1264, 10, -4 }, { 17338, 10, -4 }, { -1295, 10, -4 }, { 20437, 10, -4 }, { -103, 10, -4 }, { 108, 10, -4 }, { -4093, 10, -4 }, { 152, 10, -4 }, { -5778, 10, -4 }, { -6687, 10, -4 }, { -13874, 10, -4 }, { 14076, 10, -4 }, { -11484, 10, -4 }, { -13312, 10, -4 }, { 1142, 10, -4 }, { 13859, 10, -4 }, { -1184, 10, -4 }, { -7601, 10, -4 }, { 9364, 10, -4 }, { 1029, 10, -4 }, { -127, 10, -2 }, { 4193, 10, -4 }, { -13139, 10, -4 }, { 15267, 10, -4 }, { 20906, 10, -4 }, { 20377, 10, -4 }, { 22918, 10, -4 }, { -12009, 10, -4 }, { 3145, 10, -4 }, { 25503, 10, -4 }, { 23616, 10, -4 }, { 24342, 10, -4 }, { -5349, 10, -4 }, { 10556, 10, -4 }, { -23631, 10, -4 }, { -693, 10, -3 }, { -10689, 10, -4 }, { 3023, 10, -4 }, { 5097, 10, -4 }, { -16421, 10, -4 }, { -7784, 10, -4 }, { -391, 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 "0000298700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818534, 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 { 4069, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17489869340668132587", "10411042 1 17689717880167831147", "10498660 4 18410863174174314092", "10616163 171 18339646740707198615", "10906281 52 18129959905182592889", "11315181 36 17846500348511978104", "11578080 2 16843302739721153299", "12011746 2 18343863307617033708", "12236239 1 17748823038187563066", "12403814 3 17603865593902852037", "12553582 1 18267888153781455512", "12788726 201 17775007817414426377", "13140716 1 18196379331909450977", "13224815 77 18342183271325079682", "13533116 47 17917427567065776495", "13583140 156 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"PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1065718, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2736, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "14", "1 -0.68", "15 0.14", "16 -0.28", "2 -0.57", "20 0.45", "21 0.06", "22 -0.14", "24 0.49", "25 0.06", "3 -0.57", "50 0.4", "51 0.15", "8 0.14", "9 0.34" } }, { 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 { 28, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "5 4 5 9 12 14 rings", "6 4 5 6 7 10 11 rings", "6 6 7 8 13 15 16 rings", "6 8 16 18 21 22 24 rings" } } }, count { heavy-atom 25, 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 } } }