PC-Compound ::= { id { id cid 6323195 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 12, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42 }, aid2 { 5, 7, 11, 14, 6, 8, 12, 13, 29, 33, 30, 34, 27, 28, 36, 35, 31, 59, 32, 60, 65, 66, 43, 44, 33, 38, 39, 34, 37, 40, 38, 45, 63, 37, 46, 64, 40, 41, 39, 42, 44, 46, 43, 45, 46, 67, 68, 45, 69, 70, 29, 31, 48, 30, 32, 47, 35, 50, 36, 49, 33, 52, 34, 51, 54, 53, 55, 56, 57, 58, 41, 42, 61, 62, 44, 43 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 27, above 5, top 31, bottom 29, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 6, top 32, bottom 30, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 3, top 27, bottom 35, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 36, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 9, top 33, bottom 27, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 10, top 34, bottom 28, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 3, top 17, bottom 31, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 18, bottom 32, below 53, 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 }, conformers { { x { { 91776, 10, -4 }, { 63116, 10, -4 }, { 88869, 10, -4 }, { 61445, 10, -4 }, { 95437, 10, -4 }, { 68116, 10, -4 }, { 83116, 10, -4 }, { 68116, 10, -4 }, { 112592, 10, -4 }, { 45955, 10, -4 }, { 99958, 10, -4 }, { 56045, 10, -4 }, { 53457, 10, -4 }, { 9263, 10, -3 }, { 127273, 10, -4 }, { 2, 10, 0 }, { 103756, 10, -4 }, { 43707, 10, -4 }, { 121086, 10, -4 }, { 49355, 10, -4 }, { 27959, 10, -4 }, { 107075, 10, -4 }, { 36464, 10, -4 }, { 132653, 10, -4 }, { 52927, 10, -4 }, { 138034, 10, -4 }, { 95437, 10, -4 }, { 63116, 10, -4 }, { 86776, 10, -4 }, { 68116, 10, -4 }, { 102807, 10, -4 }, { 53398, 10, -4 }, { 98756, 10, -4 }, { 52368, 10, -4 }, { 78116, 10, -4 }, { 78116, 10, -4 }, { 42677, 10, -4 }, { 113643, 10, -4 }, { 99705, 10, -4 }, { 34629, 10, -4 }, { 32892, 10, -4 }, { 115705, 10, -4 }, { 12521, 10, -3 }, { 29785, 10, -4 }, { 130591, 10, -4 }, { 46249, 10, -4 }, { 58111, 10, -4 }, { 103206, 10, -4 }, { 71563, 10, -4 }, { 79906, 10, -4 }, { 5499, 10, -3 }, { 106702, 10, -4 }, { 47166, 10, -4 }, { 104947, 10, -4 }, { 75996, 10, -4 }, { 76512, 10, -4 }, { 7704, 10, -3 }, { 83942, 10, -4 }, { 114518, 10, -4 }, { 40062, 10, -4 }, { 93638, 10, -4 }, { 33351, 10, -4 }, { 119807, 10, -4 }, { 55422, 10, -4 }, { 105581, 10, -4 }, { 5765, 10, -3 }, { 51001, 10, -4 }, { 58994, 10, -4 }, { 143927, 10, -4 }, { 136756, 10, -4 } }, y { { -3473, 10, -4 }, { 8847, 10, -4 }, { 32226, 10, -4 }, { -24503, 10, -4 }, { 7508, 10, -4 }, { 187, 10, -4 }, { -8473, 10, -4 }, { 17508, 10, -4 }, { 22116, 10, -4 }, { -3887, 10, -4 }, { -9224, 10, -4 }, { 15919, 10, -4 }, { 6259, 10, -4 }, { -13436, 10, -4 }, { 65624, 10, -4 }, { -48969, 10, -4 }, { 41917, 10, -4 }, { -25452, 10, -4 }, { 36269, 10, -4 }, { -42782, 10, -4 }, { -28771, 10, -4 }, { 57665, 10, -4 }, { -5435, 10, -3 }, { 4916, 10, -3 }, { -59731, 10, -4 }, { 32697, 10, -4 }, { 17508, 10, -4 }, { -8473, 10, -4 }, { 22508, 10, -4 }, { -17133, 10, -4 }, { 24179, 10, -4 }, { -10565, 10, -4 }, { 33256, 10, -4 }, { -20452, 10, -4 }, { 17508, 10, -4 }, { -17133, 10, -4 }, { -3534, 10, -3 }, { 42947, 10, -4 }, { 50995, 10, -4 }, { -21401, 10, -4 }, { -37402, 10, -4 }, { 52732, 10, -4 }, { 55839, 10, -4 }, { -46907, 10, -4 }, { 39375, 10, -4 }, { -52288, 10, -4 }, { -1603, 10, -4 }, { 14061, 10, -4 }, { -24903, 10, -4 }, { 27513, 10, -4 }, { -4573, 10, -4 }, { 29002, 10, -4 }, { -17078, 10, -4 }, { 32935, 10, -4 }, { 11682, 10, -4 }, { 23496, 10, -4 }, { -23239, 10, -4 }, { -19254, 10, -4 }, { 16223, 10, -4 }, { -5813, 10, -4 }, { 52273, 10, -4 }, { -15334, 10, -4 }, { 30202, 10, -4 }, { -41504, 10, -4 }, { -6614, 10, -4 }, { 21907, 10, -4 }, { -65624, 10, -4 }, { -58452, 10, -4 }, { 34623, 10, -4 }, { 2663, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 28, 29, 30, 31, 32, 33, 34, 37, 38, 41, 42 }, aid2 { 38, 39, 37, 40, 38, 45, 37, 46, 40, 41, 39, 42, 44, 46, 43, 45, 48, 47, 50, 49, 9, 10, 17, 18, 41, 42, 44, 43 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 134, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BFC03000000000000000000000000000162C48900204000 00000000004001E000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0 015001A8544083580A40C8201E40800F0002D30060F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(1 3)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32) 30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,3 7,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PKFDLKSEZWEFGL-MHARETSRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -68, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 690094869, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H24N10O14P2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 690410684, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C =NC7=C6NC(=NC7=O)N)O)OP(=O)(O1)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O )(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6NC(=NC7=O)N)O)OP(=O)(O1)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 341, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 690094869, 10, -6 } } }, count { heavy-atom 46, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } }