PC-Compound ::= { id { id cid 4155432 }, 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, 73, 74 }, element { cl, cl, f, o, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 34, 34, 35, 35, 36, 36, 38, 38, 38, 39, 39, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46 }, aid2 { 37, 41, 47, 20, 21, 33, 38, 33, 40, 20, 21, 22, 28, 31, 12, 13, 14, 48, 13, 15, 49, 50, 51, 16, 18, 52, 17, 19, 53, 17, 20, 54, 21, 55, 19, 57, 56, 23, 24, 25, 58, 26, 59, 27, 60, 27, 61, 28, 29, 30, 62, 32, 33, 32, 34, 35, 36, 63, 37, 64, 37, 65, 39, 40, 66, 41, 67, 68, 42, 69, 70, 43, 44, 45, 71, 46, 72, 47, 73, 47, 74 }, order { single, single, single, double, double, single, single, double, double, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, below 48, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 15, below 49, parity any, type tetrahedral }, tetrahedral { center 14, above 11, top 16, bottom 18, below 52, parity any, type tetrahedral }, tetrahedral { center 15, above 12, top 17, bottom 19, below 53, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 20, below 54, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 16, bottom 21, below 55, parity any, type tetrahedral }, tetrahedral { center 38, above 6, top 39, bottom 40, below 66, parity any, 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, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 162215, 10, -4 }, { 175026, 10, -4 }, { 174333, 10, -4 }, { 83622, 10, -4 }, { 74536, 10, -4 }, { 141566, 10, -4 }, { 153813, 10, -4 }, { 136389, 10, -4 }, { 81716, 10, -4 }, { 122941, 10, -4 }, { 25004, 10, -4 }, { 30004, 10, -4 }, { 2, 10, 0 }, { 49913, 10, -4 }, { 47325, 10, -4 }, { 68233, 10, -4 }, { 65644, 10, -4 }, { 46207, 10, -4 }, { 37547, 10, -4 }, { 78161, 10, -4 }, { 73996, 10, -4 }, { 91375, 10, -4 }, { 93963, 10, -4 }, { 98446, 10, -4 }, { 103622, 10, -4 }, { 108105, 10, -4 }, { 110693, 10, -4 }, { 120353, 10, -4 }, { 127424, 10, -4 }, { 137083, 10, -4 }, { 1326, 10, -2 }, { 139671, 10, -4 }, { 144154, 10, -4 }, { 135141, 10, -4 }, { 149773, 10, -4 }, { 145181, 10, -4 }, { 152546, 10, -4 }, { 148637, 10, -4 }, { 158296, 10, -4 }, { 146049, 10, -4 }, { 165367, 10, -4 }, { 15312, 10, -3 }, { 162779, 10, -4 }, { 150532, 10, -4 }, { 16985, 10, -3 }, { 157603, 10, -4 }, { 167262, 10, -4 }, { 20864, 10, -4 }, { 3161, 10, -3 }, { 14174, 10, -4 }, { 18924, 10, -4 }, { 54562, 10, -4 }, { 51481, 10, -4 }, { 6929, 10, -3 }, { 62765, 10, -4 }, { 31582, 10, -4 }, { 48562, 10, -4 }, { 89579, 10, -4 }, { 96841, 10, -4 }, { 105227, 10, -4 }, { 112489, 10, -4 }, { 125819, 10, -4 }, { 130706, 10, -4 }, { 154106, 10, -4 }, { 146762, 10, -4 }, { 150242, 10, -4 }, { 155676, 10, -4 }, { 163375, 10, -4 }, { 167987, 10, -4 }, { 160288, 10, -4 }, { 164384, 10, -4 }, { 144543, 10, -4 }, { 175839, 10, -4 }, { 155998, 10, -4 } }, y { { -40861, 10, -4 }, { 9626, 10, -4 }, { 45675, 10, -4 }, { 7461, 10, -4 }, { -26448, 10, -4 }, { 661, 10, -4 }, { -11587, 10, -4 }, { 19979, 10, -4 }, { -102, 10, -2 }, { -30212, 10, -4 }, { -4822, 10, -4 }, { -13482, 10, -4 }, { -13484, 10, -4 }, { 6177, 10, -4 }, { -3482, 10, -4 }, { -1411, 10, -4 }, { -1107, 10, -3 }, { 19664, 10, -4 }, { 14664, 10, -4 }, { -916, 10, -4 }, { -16462, 10, -4 }, { -12788, 10, -4 }, { -22447, 10, -4 }, { -5717, 10, -4 }, { -25036, 10, -4 }, { -8305, 10, -4 }, { -17964, 10, -4 }, { -20553, 10, -4 }, { -13482, 10, -4 }, { -1607, 10, -3 }, { -328, 10, -2 }, { -25729, 10, -4 }, { -8999, 10, -4 }, { -42902, 10, -4 }, { -2827, 10, -3 }, { -45675, 10, -4 }, { -3831, 10, -3 }, { 7732, 10, -4 }, { 5143, 10, -4 }, { 17391, 10, -4 }, { 12215, 10, -4 }, { 24462, 10, -4 }, { 21874, 10, -4 }, { 34121, 10, -4 }, { 28945, 10, -4 }, { 41192, 10, -4 }, { 38604, 10, -4 }, { -207, 10, -4 }, { -1947, 10, -3 }, { -11363, 10, -4 }, { -1959, 10, -3 }, { 1028, 10, -3 }, { 1119, 10, -4 }, { 4698, 10, -4 }, { -16561, 10, -4 }, { 16356, 10, -4 }, { 254, 10, -2 }, { -26831, 10, -4 }, { 272, 10, -4 }, { -31024, 10, -4 }, { -3921, 10, -4 }, { -7493, 10, -4 }, { -47235, 10, -4 }, { -23835, 10, -4 }, { -5167, 10, -3 }, { 1743, 10, -4 }, { -476, 10, -4 }, { 1587, 10, -4 }, { 17834, 10, -4 }, { 15771, 10, -4 }, { 15885, 10, -4 }, { 35726, 10, -4 }, { 2734, 10, -3 }, { 47181, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 14, 15, 16, 17, 22, 22, 23, 24, 25, 26, 28, 29, 30, 31, 31, 32, 34, 35, 36, 38, 42, 42, 43, 44, 45, 46 }, aid2 { 28, 31, 13, 13, 18, 19, 20, 21, 23, 24, 25, 26, 27, 27, 29, 30, 32, 32, 34, 35, 36, 37, 37, 39, 43, 44, 45, 46, 47, 47 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 126, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07F39000600000000000000000018000001600000003C60C1 820600000040B1F400001F02000000000D1FA19E6A30C8F3081400A803A5F25C02828020250720 089821706ED80826F2C1B79D86310864C421C8E987BDC8F08E8800402000020000900084400024 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C37H27Cl2FN2O5/c38-14-13-31(34(43)19-1-6-21(40)7-2- 19)47-37(46)28-17-30(41-29-12-5-20(39)15-27(28)29)18-3-8-22(9-4-18)42-35(44)32 -23-10-11-24(26-16-25(23)26)33(32)36(42)45/h1-12,15,17,23-26,31-33H,13-14,16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ANXCMZASJJUFCX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 668128106, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C37H27Cl2FN2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 669525083, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2C1C3C=CC2C4C3C(=O)N(C4=O)C5=CC=C(C=C5)C6=NC7=C(C=C(C=C7) Cl)C(=C6)C(=O)OC(CCCl)C(=O)C8=CC=C(C=C8)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1C2C1C3C=CC2C4C3C(=O)N(C4=O)C5=CC=C(C=C5)C6=NC7=C(C=C(C=C7) Cl)C(=C6)C(=O)OC(CCCl)C(=O)C8=CC=C(C=C8)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 936, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 668128106, 10, -6 } } }, count { heavy-atom 47, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }