PC-Compound ::= { id { id cid 159356 }, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, element { cl, cl, 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, 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, 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, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47 }, aid2 { 114, 115, 112, 113, 22, 34, 86, 23, 35, 87, 8, 10, 16, 48, 9, 11, 17, 49, 13, 21, 27, 12, 20, 26, 15, 22, 29, 14, 23, 28, 19, 50, 51, 18, 52, 53, 19, 56, 57, 18, 54, 55, 24, 58, 59, 25, 60, 61, 64, 65, 62, 63, 30, 32, 31, 33, 66, 67, 68, 69, 31, 70, 71, 30, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 37, 36, 40, 89, 41, 88, 35, 90, 91, 92, 93, 38, 94, 39, 95, 41, 42, 40, 43, 97, 96, 44, 45, 98, 46, 47, 99, 106, 107, 108, 109, 110, 111, 103, 104, 105, 100, 101, 102 }, order { 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, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 8, top 16, bottom 10, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 9, top 17, bottom 11, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 21, bottom 13, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 20, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 15, bottom 22, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 14, bottom 23, below 28, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, conformers { { x { { 0, 10, 0 }, { 108256, 10, -4 }, { 113256, 10, -4 }, { 123155, 10, -4 }, { 103357, 10, -4 }, { 146993, 10, -4 }, { 79518, 10, -4 }, { 146993, 10, -4 }, { 79518, 10, -4 }, { 138054, 10, -4 }, { 88458, 10, -4 }, { 88458, 10, -4 }, { 138054, 10, -4 }, { 97518, 10, -4 }, { 128993, 10, -4 }, { 155654, 10, -4 }, { 70858, 10, -4 }, { 128993, 10, -4 }, { 97518, 10, -4 }, { 70858, 10, -4 }, { 155654, 10, -4 }, { 133154, 10, -4 }, { 93357, 10, -4 }, { 164314, 10, -4 }, { 62198, 10, -4 }, { 79518, 10, -4 }, { 146993, 10, -4 }, { 83358, 10, -4 }, { 143154, 10, -4 }, { 62198, 10, -4 }, { 164314, 10, -4 }, { 71019, 10, -4 }, { 155493, 10, -4 }, { 118256, 10, -4 }, { 108256, 10, -4 }, { 173414, 10, -4 }, { 53098, 10, -4 }, { 173494, 10, -4 }, { 53018, 10, -4 }, { 62038, 10, -4 }, { 164473, 10, -4 }, { 182174, 10, -4 }, { 44338, 10, -4 }, { 182212, 10, -4 }, { 190815, 10, -4 }, { 443, 10, -2 }, { 35697, 10, -4 }, { 147059, 10, -4 }, { 79453, 10, -4 }, { 84412, 10, -4 }, { 92394, 10, -4 }, { 1421, 10, -2 }, { 134118, 10, -4 }, { 122885, 10, -4 }, { 126903, 10, -4 }, { 103627, 10, -4 }, { 99609, 10, -4 }, { 151668, 10, -4 }, { 159639, 10, -4 }, { 74843, 10, -4 }, { 66873, 10, -4 }, { 99609, 10, -4 }, { 103627, 10, -4 }, { 126903, 10, -4 }, { 122885, 10, -4 }, { 132148, 10, -4 }, { 139005, 10, -4 }, { 94363, 10, -4 }, { 87507, 10, -4 }, { 166434, 10, -4 }, { 17042, 10, -3 }, { 60077, 10, -4 }, { 56092, 10, -4 }, { 73318, 10, -4 }, { 79518, 10, -4 }, { 85718, 10, -4 }, { 153193, 10, -4 }, { 146993, 10, -4 }, { 140793, 10, -4 }, { 88691, 10, -4 }, { 80196, 10, -4 }, { 78025, 10, -4 }, { 137821, 10, -4 }, { 146316, 10, -4 }, { 148487, 10, -4 }, { 119993, 10, -4 }, { 106519, 10, -4 }, { 150088, 10, -4 }, { 76424, 10, -4 }, { 11725, 10, -3 }, { 124106, 10, -4 }, { 109262, 10, -4 }, { 102406, 10, -4 }, { 178747, 10, -4 }, { 47765, 10, -4 }, { 164449, 10, -4 }, { 62062, 10, -4 }, { 176816, 10, -4 }, { 44362, 10, -4 }, { 38818, 10, -4 }, { 3034, 10, -3 }, { 32576, 10, -4 }, { 381, 10, -2 }, { 44276, 10, -4 }, { 505, 10, -2 }, { 188412, 10, -4 }, { 182236, 10, -4 }, { 176012, 10, -4 }, { 187694, 10, -4 }, { 196172, 10, -4 }, { 193935, 10, -4 }, { 118625, 10, -4 }, { 107887, 10, -4 }, { 1, 10, 0 }, { 118256, 10, -4 } }, y { { 92488, 10, -4 }, { 0, 10, 0 }, { 25425, 10, -4 }, { 129231, 10, -4 }, { 11168, 10, -3 }, { 143411, 10, -4 }, { 975, 10, -2 }, { 153411, 10, -4 }, { 875, 10, -2 }, { 138064, 10, -4 }, { 102847, 10, -4 }, { 82154, 10, -4 }, { 158757, 10, -4 }, { 97709, 10, -4 }, { 143202, 10, -4 }, { 138411, 10, -4 }, { 102501, 10, -4 }, { 153619, 10, -4 }, { 87292, 10, -4 }, { 825, 10, -2 }, { 158411, 10, -4 }, { 129347, 10, -4 }, { 111565, 10, -4 }, { 143411, 10, -4 }, { 975, 10, -2 }, { 775, 10, -2 }, { 163411, 10, -4 }, { 111449, 10, -4 }, { 129462, 10, -4 }, { 875, 10, -2 }, { 153411, 10, -4 }, { 72086, 10, -4 }, { 168826, 10, -4 }, { 120513, 10, -4 }, { 120398, 10, -4 }, { 158479, 10, -4 }, { 82432, 10, -4 }, { 168895, 10, -4 }, { 72016, 10, -4 }, { 66808, 10, -4 }, { 174103, 10, -4 }, { 173862, 10, -4 }, { 6705, 10, -3 }, { 183862, 10, -4 }, { 168828, 10, -4 }, { 5705, 10, -3 }, { 72083, 10, -4 }, { 134911, 10, -4 }, { 106, 10, -1 }, { 77456, 10, -4 }, { 77364, 10, -4 }, { 163455, 10, -4 }, { 163547, 10, -4 }, { 144263, 10, -4 }, { 137366, 10, -4 }, { 96648, 10, -4 }, { 103546, 10, -4 }, { 133661, 10, -4 }, { 133661, 10, -4 }, { 10725, 10, -3 }, { 10725, 10, -3 }, { 81456, 10, -4 }, { 88353, 10, -4 }, { 159456, 10, -4 }, { 152558, 10, -4 }, { 123229, 10, -4 }, { 127294, 10, -4 }, { 117682, 10, -4 }, { 113618, 10, -4 }, { 137585, 10, -4 }, { 144487, 10, -4 }, { 103327, 10, -4 }, { 96424, 10, -4 }, { 775, 10, -2 }, { 713, 10, -2 }, { 775, 10, -2 }, { 163411, 10, -4 }, { 169611, 10, -4 }, { 163411, 10, -4 }, { 114611, 10, -4 }, { 116782, 10, -4 }, { 108287, 10, -4 }, { 1263, 10, -2 }, { 124129, 10, -4 }, { 132624, 10, -4 }, { 134564, 10, -4 }, { 106347, 10, -4 }, { 171863, 10, -4 }, { 69048, 10, -4 }, { 114396, 10, -4 }, { 11846, 10, -3 }, { 126516, 10, -4 }, { 122451, 10, -4 }, { 155317, 10, -4 }, { 85594, 10, -4 }, { 180303, 10, -4 }, { 60608, 10, -4 }, { 176982, 10, -4 }, { 7325, 10, -3 }, { 7744, 10, -3 }, { 75204, 10, -4 }, { 66726, 10, -4 }, { 57074, 10, -4 }, { 5085, 10, -3 }, { 57026, 10, -4 }, { 183838, 10, -4 }, { 190062, 10, -4 }, { 183885, 10, -4 }, { 163471, 10, -4 }, { 165708, 10, -4 }, { 174186, 10, -4 }, { 28525, 10, -4 }, { 28525, 10, -4 }, { 92488, 10, -4 }, { 0, 10, 0 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 10, 11, 20, 20, 21, 21, 30, 31, 32, 33, 36, 37, 38, 39 }, aid2 { 48, 49, 27, 26, 29, 28, 30, 32, 31, 33, 37, 36, 40, 41, 38, 39, 41, 40 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 881, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07F20000600000000000000000000000000000000003060C1 830000000000C14000001C00100800000F00C11804320082C00000800220420000020000200000 0888800800880860228091109420002090008888071080C00FC000020000100000800004000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N,N '-bis[[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenant hren-1-yl]methyl]ethane-1,2-diamine;hydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N,N '-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophena nthren-1-yl]methyl]ethane-1,2-diamine;hydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N,N '-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophena nthren-1-yl]methyl]ethane-1,2-diamine;hydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N,N '-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophena nthren-1-yl]methyl]ethane-1,2-diamine;hydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexa hydrophenanthren-1-yl]methyl-[2-[[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3, 4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethyl]amine;hydrate;dihydroch loride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C42H64N2.2ClH.H2O/c1-29(2)31-11-15-35-33(25-31)13-1 7-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32( 30(3)4)26-34(36)14-18-38(40)42;;;/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,1 3-14,17-24,27-28H2,1-8H3;2*1H;1H2/t37-,38-,39-,40-,41+,42+;;;/m0.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "FREXZFNEYGUKJO-YMVKTORVSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 68647087, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H68Cl2N2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 68790812, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CNCCNCC4(CCCC5(C4CCC6=C5 C=CC(=C6)C(C)C)C)C)C.O.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNCCNC[C@@]4 (CCC[C@]5([C@H]4CCC6=C5C=CC(=C6)C(C)C)C)C)C.O.Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 251, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 68647087, 10, -5 } } }, count { heavy-atom 47, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers 1 } }