PC-Compounds ::= { { id { id cid 24801868 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 17, 21, 21, 5, 6, 7, 15, 16, 42, 8, 23, 24, 10, 11, 25, 12, 13, 26, 9, 27, 28, 14, 16, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 15, 17, 18, 41, 19, 20, 43, 20, 44, 45, 22, 46, 47, 48 }, order { single, single, 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, double, single, single, single, double, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 17832, 10, -4 }, { 26742, 10, -4 }, { -3146, 10, -3 }, { 16326, 10, -4 }, { -2013, 10, -3 }, { -412, 10, -2 }, { -37804, 10, -4 }, { -7534, 10, -4 }, { 4094, 10, -4 }, { -50488, 10, -4 }, { -34037, 10, -4 }, { -38816, 10, -4 }, { -29893, 10, -4 }, { 1778, 10, -3 }, { 25241, 10, -4 }, { 3523, 10, -4 }, { 24557, 10, -4 }, { 39196, 10, -4 }, { 38515, 10, -4 }, { 45701, 10, -4 }, { 19798, 10, -4 }, { 12058, 10, -4 }, { -16274, 10, -4 }, { -22272, 10, -4 }, { -47437, 10, -4 }, { -47874, 10, -4 }, { -8762, 10, -4 }, { -5321, 10, -4 }, { -44823, 10, -4 }, { -57007, 10, -4 }, { -57109, 10, -4 }, { -26347, 10, -4 }, { -29927, 10, -4 }, { -41264, 10, -4 }, { -29369, 10, -4 }, { -43201, 10, -4 }, { -45565, 10, -4 }, { -23072, 10, -4 }, { -2459, 10, -3 }, { -36941, 10, -4 }, { -4721, 10, -4 }, { 18876, 10, -4 }, { 44801, 10, -4 }, { 43989, 10, -4 }, { 56541, 10, -4 }, { 1404, 10, -4 }, { 13532, 10, -4 }, { 15649, 10, -4 } }, y { { 15979, 10, -4 }, { 27171, 10, -4 }, { 2174, 10, -4 }, { -28584, 10, -4 }, { -6402, 10, -4 }, { 2278, 10, -4 }, { -2252, 10, -4 }, { -2728, 10, -4 }, { -11144, 10, -4 }, { 14272, 10, -4 }, { 2642, 10, -4 }, { -17472, 10, -4 }, { 275, 10, -3 }, { -7247, 10, -4 }, { -18371, 10, -4 }, { -24313, 10, -4 }, { 4712, 10, -4 }, { -18131, 10, -4 }, { 5098, 10, -4 }, { -616, 10, -3 }, { 26976, 10, -4 }, { 38752, 10, -4 }, { -4358, 10, -4 }, { -17105, 10, -4 }, { -6741, 10, -4 }, { 1886, 10, -4 }, { -4143, 10, -4 }, { 7871, 10, -4 }, { 23631, 10, -4 }, { 13585, 10, -4 }, { 15154, 10, -4 }, { 10443, 10, -4 }, { -7075, 10, -4 }, { 5079, 10, -4 }, { -2256, 10, -3 }, { -21745, 10, -4 }, { -20424, 10, -4 }, { -468, 10, -3 }, { 12131, 10, -4 }, { 499, 10, -3 }, { -31174, 10, -4 }, { -37893, 10, -4 }, { -26894, 10, -4 }, { 14148, 10, -4 }, { -5654, 10, -4 }, { 3633, 10, -3 }, { 47267, 10, -4 }, { 41472, 10, -4 } }, z { { 8152, 10, -4 }, { -1038, 10, -3 }, { -278, 10, -4 }, { -5232, 10, -4 }, { -3591, 10, -4 }, { -11203, 10, -4 }, { 12147, 10, -4 }, { 4487, 10, -4 }, { 101, 10, -3 }, { -9611, 10, -4 }, { -24674, 10, -4 }, { 12189, 10, -4 }, { 24199, 10, -4 }, { 1122, 10, -4 }, { -2832, 10, -4 }, { -2933, 10, -4 }, { 4218, 10, -4 }, { -3847, 10, -4 }, { 325, 10, -3 }, { -724, 10, -4 }, { -303, 10, -4 }, { 4834, 10, -4 }, { -13613, 10, -4 }, { -4044, 10, -4 }, { -11315, 10, -4 }, { 13207, 10, -4 }, { 15181, 10, -4 }, { 282, 10, -3 }, { -8896, 10, -4 }, { -863, 10, -4 }, { -18304, 10, -4 }, { -25199, 10, -4 }, { -27639, 10, -4 }, { -32574, 10, -4 }, { 14431, 10, -4 }, { 3121, 10, -4 }, { 20337, 10, -4 }, { 28414, 10, -4 }, { 22224, 10, -4 }, { 32317, 10, -4 }, { -4267, 10, -4 }, { -823, 10, -3 }, { -6928, 10, -4 }, { 5782, 10, -4 }, { -1366, 10, -4 }, { 5105, 10, -4 }, { -187, 10, -3 }, { 14789, 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 "017A724C00000017" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 628309, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40686, 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 { "10165383 225 17831883590860975452", "10366900 7 17894905205463418287", "12236239 1 17418089893461097015", "12422481 6 17825647088764444792", "12507557 5 18410572898646213835", "12596599 1 17775289382479571885", "13134695 92 18338226073221234574", "13140716 1 18195809802609438170", "13402501 40 18115015312857151037", "13583140 156 17967244312874780659", "15081414 286 18342466958684974184", "151778 21 18119258495416172525", "15210252 30 18114748118868421188", "1601671 61 18409733976207328772", "17357779 13 18336821983787553380", "18186145 218 18343589559339541222", "18219364 16 18335138717437196755", "19930381 70 18122333847304596861", "20567600 299 18341601633864186013", "20645477 56 17894911790107121327", "20645477 70 18336258024411185773", "20681677 76 18334010631571510923", "20739085 24 18198362683867764714", "21033648 29 18113612400249166105", "21033650 10 15481854353200430882", "21639500 275 18341048618058616425", "21641784 216 18045523945120869308", "21709351 56 18411979182666317031", "221357 26 18265883679997283429", "22289505 5 18265039241680901157", "23557571 272 17675929811408000015", "23559900 14 18411130325709516315", "238 59 18266155392291621525", "3060560 45 18272080579044636606", "350125 39 18051138282834983642", "4409770 3 14891050094214971119", "474 4 18342457066668247539", "5252454 2 17833847335839798480", "6049 1 18040722480435821181", "633830 44 17916604092832971238", "7495541 125 18187376457871763506", "9971528 1 18201430359979510096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43105, 10, -2 }, { 949, 10, -2 }, { 33, 10, -1 }, { 154, 10, -2 }, { 509, 10, -2 }, { 254, 10, -2 }, { -1, 10, -2 }, { 2, 10, -2 }, { 114, 10, -2 }, { -314, 10, -2 }, { 11, 10, -2 }, { 258, 10, -2 }, { 19, 10, -2 }, { 107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 900224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2471, 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 { 23, 26, 36, 42, 4, 50, 31, 51, 24, 19, 25, 12, 20, 43, 15, 11, 17, 53, 45, 44, 1, 22, 47, 34, 49, 13, 28, 30, 14, 41, 9, 29, 46, 7, 54, 10, 38, 2, 40, 21, 8, 32, 37, 35, 27, 52, 48, 39, 3, 5, 16, 18, 6, 33 } } } } }, 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 -0.23", "15 -0.15", "16 -0.3", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.66", "22 0.06", "3 -0.81", "4 0.03", "41 0.15", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "5 0.27", "6 0.27", "7 0.27", "8 0.18", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "3 6 10 11 hydrophobe", "3 7 12 13 hydrophobe", "5 4 9 14 15 16 rings", "6 14 15 17 18 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }