PC-Compounds ::= { { id { id cid 15051717 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25 }, aid2 { 8, 11, 11, 30, 14, 20, 24, 23, 24, 9, 10, 14, 12, 15, 10, 11, 26, 12, 27, 13, 28, 29, 16, 18, 17, 16, 19, 20, 31, 32, 33, 34, 35, 21, 36, 22, 22, 23, 37, 38, 25, 39, 40, 41 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 9, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 13, 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 }, conformers { { x { { 19688, 10, -4 }, { 29996, 10, -4 }, { 34743, 10, -4 }, { -20499, 10, -4 }, { -45758, 10, -4 }, { -25025, 10, -4 }, { 20385, 10, -4 }, { 11837, 10, -4 }, { 28222, 10, -4 }, { 27543, 10, -4 }, { 21311, 10, -4 }, { 19855, 10, -4 }, { 7507, 10, -4 }, { 2359, 10, -3 }, { -11, 10, -2 }, { -3856, 10, -4 }, { 11501, 10, -4 }, { 5761, 10, -4 }, { -11102, 10, -4 }, { -1678, 10, -3 }, { -23863, 10, -4 }, { -26699, 10, -4 }, { -34204, 10, -4 }, { -24591, 10, -4 }, { -28462, 10, -4 }, { 36915, 10, -4 }, { 35821, 10, -4 }, { 2702, 10, -3 }, { 13805, 10, -4 }, { 39139, 10, -4 }, { 2276, 10, -4 }, { 12515, 10, -4 }, { 1085, 10, -3 }, { 14305, 10, -4 }, { -3618, 10, -4 }, { -8865, 10, -4 }, { -36743, 10, -4 }, { -31082, 10, -4 }, { -19838, 10, -4 }, { -31742, 10, -4 }, { -36719, 10, -4 } }, y { { 14435, 10, -4 }, { -5074, 10, -4 }, { -11865, 10, -4 }, { -16215, 10, -4 }, { 2133, 10, -3 }, { -20483, 10, -4 }, { -1686, 10, -4 }, { 2, 10, 0 }, { -1038, 10, -4 }, { 10419, 10, -4 }, { 396, 10, -4 }, { 22717, 10, -4 }, { -6337, 10, -4 }, { -10177, 10, -4 }, { 14741, 10, -4 }, { 158, 10, -3 }, { -17509, 10, -4 }, { -18279, 10, -4 }, { 2231, 10, -3 }, { -3548, 10, -4 }, { 17031, 10, -4 }, { 4151, 10, -4 }, { 24959, 10, -4 }, { -24085, 10, -4 }, { -37774, 10, -4 }, { -7481, 10, -4 }, { 12441, 10, -4 }, { 30656, 10, -4 }, { 26357, 10, -4 }, { -2656, 10, -4 }, { -13762, 10, -4 }, { -2814, 10, -3 }, { -16179, 10, -4 }, { -23728, 10, -4 }, { -23312, 10, -4 }, { 32408, 10, -4 }, { 136, 10, -4 }, { 35052, 10, -4 }, { -42653, 10, -4 }, { -43784, 10, -4 }, { -3701, 10, -3 } }, z { { 17166, 10, -4 }, { 2409, 10, -3 }, { -26876, 10, -4 }, { 10964, 10, -4 }, { -1153, 10, -3 }, { -11603, 10, -4 }, { -11555, 10, -4 }, { 6963, 10, -4 }, { 51, 10, -3 }, { -8987, 10, -4 }, { 14047, 10, -4 }, { -5006, 10, -4 }, { 15181, 10, -4 }, { -22011, 10, -4 }, { 502, 10, -3 }, { 9477, 10, -4 }, { -27159, 10, -4 }, { 21113, 10, -4 }, { -1258, 10, -4 }, { 7566, 10, -4 }, { -3003, 10, -4 }, { 1426, 10, -4 }, { -9461, 10, -4 }, { 86, 10, -4 }, { 4841, 10, -4 }, { 499, 10, -4 }, { -15639, 10, -4 }, { -2592, 10, -4 }, { -13388, 10, -4 }, { 21842, 10, -4 }, { -22631, 10, -4 }, { -24817, 10, -4 }, { -37992, 10, -4 }, { 2504, 10, -3 }, { 22806, 10, -4 }, { -4636, 10, -4 }, { 216, 10, -4 }, { -12664, 10, -4 }, { 9448, 10, -4 }, { -3686, 10, -4 }, { 11958, 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 "00E5ABC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1011817, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41568, 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 { "10863032 1 18261100890347231008", "11582403 64 16978082905977510216", "11640471 11 17095538274284704396", "12202030 40 17632305591668366706", "13140716 1 18187629324023966649", "14142880 1 12331065387192960694", "15664445 248 17758690231839841685", "15852999 172 17773575183585143795", "16945 1 18338235959903971952", "17980427 23 18121748825197938296", "1813 80 17903941176920827235", "20600515 1 18195789800683418968", "20645476 183 17096106700564261361", "20691752 17 18123488316933212631", "20775438 99 17772721954753310855", "20775530 9 17630076873178528686", "20905425 154 18120649394762532153", "21285901 2 18200026399880255655", "21330990 113 17044077707369222329", "22889148 1 17900297197194856847", "23419403 2 17418100901483609606", "23557571 272 18271235118589270057", "23559900 14 18338793421885844392", "238 59 17060047134267493205", "3060560 45 18046896096534535117", "5262128 65 18192731143759790788", "57527585 103 16834653710426610863", "9999458 23 14925644251955800537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46931, 10, -2 }, { 581, 10, -2 }, { 342, 10, -2 }, { 236, 10, -2 }, { 227, 10, -2 }, { 106, 10, -2 }, { -81, 10, -2 }, { -65, 10, -2 }, { -216, 10, -2 }, { 376, 10, -2 }, { -43, 10, -2 }, { -246, 10, -2 }, { 13, 10, -1 }, { 131, 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 { 103014, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2505, 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 { 1, 24, 41, 7, 16, 39, 19, 45, 15, 44, 17, 14, 31, 28, 6, 22, 12, 23, 5, 8, 30, 42, 27, 20, 34, 13, 38, 18, 3, 2, 29, 37, 36, 25, 26, 11, 9, 21, 10, 35, 4, 40, 32, 33, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.26", "10 -0.05", "11 0.79", "12 0.46", "13 -0.17", "14 0.57", "15 0.1", "16 0.03", "17 0.06", "18 -0.3", "19 -0.15", "2 -0.68", "20 0.08", "21 0.09", "22 -0.15", "23 0.42", "24 0.66", "25 0.06", "26 0.1", "27 0.1", "3 -0.57", "30 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "4 -0.23", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.49", "9 -0.05" } }, { 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 { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "6 1 8 11 13 15 16 rings", "6 15 16 19 20 21 22 rings", "7 1 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }