PC-Compounds ::= { { id { id cid 11473506 }, 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 }, element { 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, 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, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 9, 20, 11, 48, 18, 20, 24, 53, 8, 10, 12, 17, 9, 11, 14, 19, 13, 16, 26, 10, 27, 28, 29, 15, 21, 15, 18, 18, 30, 31, 20, 32, 33, 34, 22, 23, 35, 36, 37, 38, 39, 40, 41, 24, 25, 42, 43, 44, 45, 46, 47, 49, 50, 51, 52 }, order { single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 12, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 9, top 14, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 13, bottom 16, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 15, below 21, 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 }, conformers { { x { { 774, 10, -4 }, { 15587, 10, -4 }, { -12282, 10, -4 }, { 9238, 10, -4 }, { 51282, 10, -4 }, { -15758, 10, -4 }, { 15654, 10, -4 }, { -28671, 10, -4 }, { 2829, 10, -4 }, { -10265, 10, -4 }, { 16408, 10, -4 }, { -6988, 10, -4 }, { -30256, 10, -4 }, { 16622, 10, -4 }, { 5793, 10, -4 }, { -41448, 10, -4 }, { -18737, 10, -4 }, { -15968, 10, -4 }, { 27491, 10, -4 }, { 8848, 10, -4 }, { 29936, 10, -4 }, { -39509, 10, -4 }, { -53167, 10, -4 }, { 39234, 10, -4 }, { 33353, 10, -4 }, { -26718, 10, -4 }, { 4819, 10, -4 }, { -17096, 10, -4 }, { -9148, 10, -4 }, { -3486, 10, -3 }, { -3569, 10, -3 }, { 26881, 10, -4 }, { 11744, 10, -4 }, { 8993, 10, -4 }, { -44159, 10, -4 }, { -9746, 10, -4 }, { -23451, 10, -4 }, { -25433, 10, -4 }, { 26874, 10, -4 }, { 37256, 10, -4 }, { 27403, 10, -4 }, { -34426, 10, -4 }, { -49325, 10, -4 }, { -34864, 10, -4 }, { -51117, 10, -4 }, { -62257, 10, -4 }, { -55451, 10, -4 }, { 13008, 10, -4 }, { 34893, 10, -4 }, { 41886, 10, -4 }, { 42983, 10, -4 }, { 26601, 10, -4 }, { 49541, 10, -4 } }, y { { 28175, 10, -4 }, { -9347, 10, -4 }, { -31341, 10, -4 }, { 36713, 10, -4 }, { -20481, 10, -4 }, { 694, 10, -4 }, { 9853, 10, -4 }, { -7099, 10, -4 }, { 1656, 10, -3 }, { 8736, 10, -4 }, { -5772, 10, -4 }, { -10987, 10, -4 }, { -18671, 10, -4 }, { 15145, 10, -4 }, { -13952, 10, -4 }, { 1177, 10, -4 }, { 9533, 10, -4 }, { -21668, 10, -4 }, { 16271, 10, -4 }, { 27937, 10, -4 }, { -10534, 10, -4 }, { 12786, 10, -4 }, { -7587, 10, -4 }, { -16308, 10, -4 }, { -9834, 10, -4 }, { -1167, 10, -3 }, { 20557, 10, -4 }, { 1651, 10, -3 }, { 201, 10, -3 }, { -27428, 10, -4 }, { -15809, 10, -4 }, { 17354, 10, -4 }, { 8743, 10, -4 }, { -24062, 10, -4 }, { 538, 10, -3 }, { 119, 10, -2 }, { 1899, 10, -3 }, { 4618, 10, -4 }, { 27224, 10, -4 }, { 13739, 10, -4 }, { 13068, 10, -4 }, { 9803, 10, -4 }, { 16556, 10, -4 }, { 21433, 10, -4 }, { -12503, 10, -4 }, { -1591, 10, -4 }, { -15319, 10, -4 }, { -18692, 10, -4 }, { -25032, 10, -4 }, { -885, 10, -3 }, { -13156, 10, -4 }, { -6352, 10, -4 }, { -29013, 10, -4 } }, z { { -1093, 10, -4 }, { -1888, 10, -3 }, { 16703, 10, -4 }, { 18372, 10, -4 }, { -4079, 10, -4 }, { 1076, 10, -4 }, { -4037, 10, -4 }, { -3323, 10, -4 }, { -9374, 10, -4 }, { -10864, 10, -4 }, { -4971, 10, -4 }, { 48, 10, -2 }, { 6704, 10, -4 }, { 10315, 10, -4 }, { 2164, 10, -4 }, { -4421, 10, -4 }, { 13344, 10, -4 }, { 10227, 10, -4 }, { -12076, 10, -4 }, { 9884, 10, -4 }, { -64, 10, -4 }, { -14151, 10, -4 }, { -8791, 10, -4 }, { -10357, 10, -4 }, { 12892, 10, -4 }, { -13167, 10, -4 }, { -19417, 10, -4 }, { -13986, 10, -4 }, { -19478, 10, -4 }, { 2046, 10, -4 }, { 15753, 10, -4 }, { 1341, 10, -3 }, { 17685, 10, -4 }, { 479, 10, -3 }, { 5341, 10, -4 }, { 19033, 10, -4 }, { 10504, 10, -4 }, { 2049, 10, -3 }, { -12057, 10, -4 }, { -7825, 10, -4 }, { -22552, 10, -4 }, { -2337, 10, -3 }, { -17318, 10, -4 }, { -9362, 10, -4 }, { -18363, 10, -4 }, { -10004, 10, -4 }, { -139, 10, -3 }, { -19664, 10, -4 }, { -15345, 10, -4 }, { -17904, 10, -4 }, { 16616, 10, -4 }, { 20599, 10, -4 }, { 261, 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 "00AF126200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 990176, 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 { 55975, 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 { "10863032 1 18188776178912241220", "10906281 52 18270137724607133100", "10930396 42 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-2 }, { 75, 10, -1 }, { 328, 10, -2 }, { 155, 10, -2 }, { 264, 10, -2 }, { 127, 10, -2 }, { -14, 10, -2 }, { -369, 10, -2 }, { 258, 10, -2 }, { -125, 10, -2 }, { -146, 10, -2 }, { -2, 10, -1 }, { 31, 10, -2 }, { 117, 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 { 1037578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 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 "2012.02.08" }, value ivec { 1, 3, 4, 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 { "22", "1 -0.43", "11 0.56", "12 -0.12", "13 0.06", "14 0.06", "15 -0.29", "18 0.49", "2 -0.68", "20 0.66", "21 -0.28", "24 0.42", "25 -0.3", "3 -0.57", "34 0.15", "4 -0.57", "48 0.4", "5 -0.68", "51 0.15", "52 0.15", "53 0.4", "6 0.14", "9 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 { 42, 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 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "3 16 22 23 hydrophobe", "5 1 7 9 14 20 rings", "5 6 8 12 13 18 rings", "7 6 7 9 10 11 12 15 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }