PC-Compounds ::= { { id { id cid 69366617 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 24, 16, 25, 7, 11, 12, 7, 8, 27, 11, 20, 13, 20, 10, 26, 9, 14, 11, 13, 15, 28, 29, 18, 19, 17, 16, 30, 31, 32, 17, 33, 21, 34, 22, 35, 36, 23, 37, 23, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 4, bottom 10, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 31725, 10, -4 }, { 48216, 10, -4 }, { -1525, 10, -3 }, { 4302, 10, -4 }, { -11207, 10, -4 }, { 11034, 10, -4 }, { -9055, 10, -4 }, { 12747, 10, -4 }, { 745, 10, -3 }, { -8313, 10, -4 }, { -6369, 10, -4 }, { -29077, 10, -4 }, { 1587, 10, -3 }, { 2645, 10, -3 }, { -2246, 10, -4 }, { 34811, 10, -4 }, { 29501, 10, -4 }, { -33993, 10, -4 }, { -37763, 10, -4 }, { -2262, 10, -4 }, { -47597, 10, -4 }, { -51367, 10, -4 }, { -56284, 10, -4 }, { 32356, 10, -4 }, { 56319, 10, -4 }, { -15009, 10, -4 }, { 8163, 10, -4 }, { -2278, 10, -4 }, { -18227, 10, -4 }, { 8347, 10, -4 }, { -2902, 10, -4 }, { -7566, 10, -4 }, { 36187, 10, -4 }, { -27485, 10, -4 }, { -34503, 10, -4 }, { -6211, 10, -4 }, { -51417, 10, -4 }, { -5814, 10, -3 }, { -66874, 10, -4 }, { 36512, 10, -4 }, { 38904, 10, -4 }, { 22374, 10, -4 }, { 66713, 10, -4 }, { 53369, 10, -4 }, { 5558, 10, -3 } }, y { { 19003, 10, -4 }, { -3026, 10, -4 }, { 1962, 10, -4 }, { 16495, 10, -4 }, { -21359, 10, -4 }, { -30486, 10, -4 }, { 15326, 10, -4 }, { 5511, 10, -4 }, { -7162, 10, -4 }, { 18938, 10, -4 }, { -9102, 10, -4 }, { 1188, 10, -4 }, { -18381, 10, -4 }, { 684, 10, -3 }, { 32666, 10, -4 }, { -4212, 10, -4 }, { -16658, 10, -4 }, { -9532, 10, -4 }, { 11146, 10, -4 }, { -31315, 10, -4 }, { -10295, 10, -4 }, { 10385, 10, -4 }, { -336, 10, -4 }, { 22294, 10, -4 }, { 112, 10, -4 }, { 22937, 10, -4 }, { 25633, 10, -4 }, { 1162, 10, -3 }, { 18696, 10, -4 }, { 32958, 10, -4 }, { 35501, 10, -4 }, { 40268, 10, -4 }, { -25209, 10, -4 }, { -17283, 10, -4 }, { 19667, 10, -4 }, { -41077, 10, -4 }, { -18599, 10, -4 }, { 18132, 10, -4 }, { -92, 10, -3 }, { 32364, 10, -4 }, { 15309, 10, -4 }, { 22206, 10, -4 }, { 812, 10, -4 }, { 9732, 10, -4 }, { -7777, 10, -4 } }, z { { 7417, 10, -4 }, { 5184, 10, -4 }, { -1228, 10, -4 }, { 2685, 10, -4 }, { -6103, 10, -4 }, { -5573, 10, -4 }, { -3073, 10, -4 }, { 1849, 10, -4 }, { -1249, 10, -4 }, { -17989, 10, -4 }, { -2973, 10, -4 }, { 1809, 10, -4 }, { -2496, 10, -4 }, { 4187, 10, -4 }, { -19997, 10, -4 }, { 3052, 10, -4 }, { -343, 10, -4 }, { 9257, 10, -4 }, { -2653, 10, -4 }, { -7262, 10, -4 }, { 12243, 10, -4 }, { 332, 10, -4 }, { 778, 10, -3 }, { 21271, 10, -4 }, { -6127, 10, -4 }, { 2123, 10, -4 }, { 472, 10, -3 }, { -23507, 10, -4 }, { -22618, 10, -4 }, { -17267, 10, -4 }, { -30557, 10, -4 }, { -14187, 10, -4 }, { -1218, 10, -4 }, { 13197, 10, -4 }, { -8501, 10, -4 }, { -9794, 10, -4 }, { 1811, 10, -3 }, { -3142, 10, -4 }, { 10119, 10, -4 }, { 22209, 10, -4 }, { 26576, 10, -4 }, { 25759, 10, -4 }, { -2804, 10, -4 }, { -10437, 10, -4 }, { -13679, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0422735900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 117843, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56041, 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 { "10 15 18337100255435904512", "10165383 225 18341897415766895016", "10493431 412 18198620127953815016", "10906281 52 17970090901344857997", "10967382 1 18342172224817095206", "11578080 2 16986858276436519610", "11796584 16 15574720201100257451", "12011746 2 18341055142092820630", "12035758 1 18271514360958265138", "12236239 1 14706929527574969473", "12403259 226 18120936105352070150", "12403259 415 18411975866830374953", "12422481 6 18266155332267302018", "12633257 1 18201144525563657898", "13034934 17 18335965524549065893", "13140716 1 18341042029900934250", "13402501 40 18336831900671737355", "13583140 156 17025118970100483560", "13965767 371 18267000908206730984", "14178342 30 17907565179819239762", "14223421 5 18119528734868751815", "14790565 3 18411991268915589556", "14955137 171 18262530310960492789", "1601671 61 18335147487639238917", "16945 1 18272645727704529102", "1813 80 17167580505457028525", "19591789 44 18412825763844007206", "19784866 170 18335424538852382079", "20028762 73 17988920128191859359", "20261772 1 18410855498814775891", "20600515 1 16878525465688336783", "20691752 17 18116978061461219410", "20739085 24 18335711554331701293", "21033648 29 18343009008958483113", "21197605 99 18198628924896871051", "21421861 104 17461156548171077955", "22122407 14 17418106403711016601", "22182313 1 18263353707545809348", "23184049 59 18410856581420574699", "23557571 272 17822571599584078229", "23558518 356 17978502362855634754", "23559900 14 17969786280699880799", "238 59 17763701500606631436", "2748010 2 18336533915840695716", "335352 9 18343864425147378766", "350125 39 18411138026670546640", "3524813 1 18412539899252399648", "392239 28 18060142067695856315", "4340502 62 18060135474783873947", "465052 167 18040723579610014659", "5104073 3 18270958067445030291", "59755656 215 18270407092409062422", "81228 2 17833526261591244058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48283, 10, -2 }, { 994, 10, -2 }, { 313, 10, -2 }, { 134, 10, -2 }, { 354, 10, -2 }, { 23, 10, -2 }, { 3, 10, -2 }, { -56, 10, -2 }, { 347, 10, -2 }, { -84, 10, -2 }, { -121, 10, -2 }, { -25, 10, -2 }, { -101, 10, -2 }, { 149, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1063399, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2572, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "11 0.41", "12 0.1", "13 0.31", "14 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.47", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "27 0.4", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "5 -0.62", "6 -0.62", "7 0.74", "8 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 46, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 3 5 11 cation", "3 5 6 20 cation", "6 12 18 19 21 22 23 rings", "6 3 4 7 8 9 11 rings", "6 5 6 9 11 13 20 rings", "6 8 9 13 14 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }