PC-Compound ::= { id { id cid 30971 }, 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 }, element { cl, cl, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 65, 66, 17, 23, 18, 24, 20, 43, 24, 26, 22, 44, 23, 48, 25, 63, 64, 55, 56, 57, 58, 59, 60, 61, 62, 19, 28, 38, 21, 29, 39, 18, 19, 31, 20, 32, 22, 33, 21, 34, 22, 35, 36, 24, 25, 37, 27, 27, 30, 40, 41, 42, 45, 46, 47, 49, 50, 51, 52, 53, 54 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 3, top 18, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 15, top 22, bottom 17, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 21, bottom 18, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 16, top 20, bottom 22, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 21, bottom 19, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 24, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 23, bottom 6, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 27, bottom 30, below 40, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, 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 }, conformers { { x { { 369, 10, -4 }, { 71082, 10, -4 }, { 80434, 10, -4 }, { 80434, 10, -4 }, { 6295, 10, -3 }, { 98033, 10, -4 }, { 45132, 10, -4 }, { 89094, 10, -4 }, { 97918, 10, -4 }, { 5369, 10, -4 }, { 76082, 10, -4 }, { 76082, 10, -4 }, { 76082, 10, -4 }, { 146795, 10, -4 }, { 6295, 10, -3 }, { 45132, 10, -4 }, { 71774, 10, -4 }, { 71774, 10, -4 }, { 62834, 10, -4 }, { 62834, 10, -4 }, { 53773, 10, -4 }, { 53773, 10, -4 }, { 89094, 10, -4 }, { 89094, 10, -4 }, { 98033, 10, -4 }, { 107094, 10, -4 }, { 107094, 10, -4 }, { 54348, 10, -4 }, { 36453, 10, -4 }, { 115735, 10, -4 }, { 71839, 10, -4 }, { 71839, 10, -4 }, { 57495, 10, -4 }, { 68245, 10, -4 }, { 48398, 10, -4 }, { 48398, 10, -4 }, { 89029, 10, -4 }, { 68355, 10, -4 }, { 45156, 10, -4 }, { 107058, 10, -4 }, { 113203, 10, -4 }, { 109185, 10, -4 }, { 68355, 10, -4 }, { 39751, 10, -4 }, { 5751, 10, -3 }, { 49015, 10, -4 }, { 51186, 10, -4 }, { 83725, 10, -4 }, { 39532, 10, -4 }, { 31072, 10, -4 }, { 33374, 10, -4 }, { 112614, 10, -4 }, { 121092, 10, -4 }, { 118856, 10, -4 }, { 81451, 10, -4 }, { 70713, 10, -4 }, { 81451, 10, -4 }, { 70713, 10, -4 }, { 81451, 10, -4 }, { 70713, 10, -4 }, { 152164, 10, -4 }, { 141425, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 10369, 10, -4 }, { 81082, 10, -4 } }, y { { 62664, 10, -4 }, { 0, 10, 0 }, { 588, 10, -2 }, { 388, 10, -2 }, { 28454, 10, -4 }, { 38453, 10, -4 }, { 59041, 10, -4 }, { 638, 10, -2 }, { 69146, 10, -4 }, { 8808, 10, -3 }, { 99912, 10, -4 }, { 125328, 10, -4 }, { 150745, 10, -4 }, { 75372, 10, -4 }, { 69146, 10, -4 }, { 38558, 10, -4 }, { 538, 10, -2 }, { 438, 10, -2 }, { 59147, 10, -4 }, { 38453, 10, -4 }, { 43592, 10, -4 }, { 54008, 10, -4 }, { 538, 10, -2 }, { 438, 10, -2 }, { 59147, 10, -4 }, { 43592, 10, -4 }, { 54008, 10, -4 }, { 74246, 10, -4 }, { 43525, 10, -4 }, { 38558, 10, -4 }, { 623, 10, -2 }, { 353, 10, -2 }, { 62298, 10, -4 }, { 35426, 10, -4 }, { 46681, 10, -4 }, { 50918, 10, -4 }, { 353, 10, -2 }, { 72184, 10, -4 }, { 32358, 10, -4 }, { 37392, 10, -4 }, { 52947, 10, -4 }, { 59845, 10, -4 }, { 25416, 10, -4 }, { 55962, 10, -4 }, { 79579, 10, -4 }, { 77408, 10, -4 }, { 68913, 10, -4 }, { 669, 10, -2 }, { 48906, 10, -4 }, { 46604, 10, -4 }, { 38144, 10, -4 }, { 33201, 10, -4 }, { 35438, 10, -4 }, { 43916, 10, -4 }, { 103012, 10, -4 }, { 103012, 10, -4 }, { 128428, 10, -4 }, { 128428, 10, -4 }, { 153845, 10, -4 }, { 153845, 10, -4 }, { 78472, 10, -4 }, { 78472, 10, -4 }, { 9118, 10, -3 }, { 9118, 10, -3 }, { 62664, 10, -4 }, { 0, 10, 0 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up }, aid1 { 17, 18, 19, 20, 21, 22, 23, 24, 26 }, aid2 { 31, 32, 15, 5, 16, 7, 8, 37, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 478, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F0733C00060000000000000000000000000000000000344880 000000000000900000001E0010080000083CF18007020802C00600080080100002000000000000 00008148000013101600C004274000073000170001F0700F000000000000000000028000140800 A000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-1 2-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2 *1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DCHJOVNPPSBWHK-UXXUFHFZSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 49416453, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H36Cl2N2O12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 49534784, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C @@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 135, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 49416453, 10, -5 } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 8, tautomers 2 } }