PC-Compounds ::= { { id { id cid 10248465 }, 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 }, element { o, o, 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 16, 24, 16, 20, 27, 6, 12, 14, 13, 21, 43, 7, 9, 28, 10, 13, 16, 10, 11, 12, 29, 11, 15, 30, 31, 32, 33, 34, 35, 36, 17, 18, 37, 38, 20, 39, 40, 18, 19, 41, 42, 21, 22, 44, 45, 23, 25, 46, 26, 47, 48, 49, 50, 26, 51, 52, 53, 54, 55 }, order { single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 13, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 10, top 11, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 15, bottom 11, below 30, parity counterclockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 11917, 10, -4 }, { 5645, 10, -4 }, { 37289, 10, -4 }, { 115, 10, -2 }, { -19774, 10, -4 }, { 13261, 10, -4 }, { 348, 10, -3 }, { 16871, 10, -4 }, { 2804, 10, -3 }, { 5521, 10, -4 }, { 29895, 10, -4 }, { 1299, 10, -3 }, { -1102, 10, -3 }, { 527, 10, -4 }, { 3834, 10, -3 }, { 7039, 10, -4 }, { -1829, 10, -3 }, { -13591, 10, -4 }, { -31659, 10, -4 }, { 36181, 10, -4 }, { -32222, 10, -4 }, { -43405, 10, -4 }, { -4384, 10, -3 }, { 15697, 10, -4 }, { -55114, 10, -4 }, { -55302, 10, -4 }, { 50026, 10, -4 }, { 11634, 10, -4 }, { 18285, 10, -4 }, { 30227, 10, -4 }, { 8023, 10, -4 }, { -3639, 10, -4 }, { 38169, 10, -4 }, { 32477, 10, -4 }, { 3935, 10, -4 }, { 2082, 10, -3 }, { 866, 10, -4 }, { 2425, 10, -4 }, { 48461, 10, -4 }, { 37584, 10, -4 }, { -20367, 10, -4 }, { -1465, 10, -3 }, { -17414, 10, -4 }, { 26518, 10, -4 }, { 43768, 10, -4 }, { -43473, 10, -4 }, { -43987, 10, -4 }, { 23829, 10, -4 }, { 19231, 10, -4 }, { 7076, 10, -4 }, { -64147, 10, -4 }, { -64493, 10, -4 }, { 51495, 10, -4 }, { 50469, 10, -4 }, { 58151, 10, -4 } }, y { { -20684, 10, -4 }, { -21778, 10, -4 }, { -12627, 10, -4 }, { 19469, 10, -4 }, { -10963, 10, -4 }, { 492, 10, -3 }, { -1028, 10, -4 }, { 16919, 10, -4 }, { 2911, 10, -4 }, { 6551, 10, -4 }, { 9771, 10, -4 }, { 26695, 10, -4 }, { -556, 10, -4 }, { 23747, 10, -4 }, { 7873, 10, -4 }, { -15663, 10, -4 }, { 9402, 10, -4 }, { 23037, 10, -4 }, { 448, 10, -3 }, { 146, 10, -3 }, { -8264, 10, -4 }, { 9775, 10, -4 }, { -16072, 10, -4 }, { -34483, 10, -4 }, { 2104, 10, -4 }, { -10639, 10, -4 }, { -16353, 10, -4 }, { 112, 10, -4 }, { 22337, 10, -4 }, { -7663, 10, -4 }, { -109, 10, -4 }, { 11804, 10, -4 }, { 16966, 10, -4 }, { 2281, 10, -4 }, { 32063, 10, -4 }, { 34275, 10, -4 }, { 18112, 10, -4 }, { 34167, 10, -4 }, { 6183, 10, -4 }, { 18752, 10, -4 }, { 27128, 10, -4 }, { 29672, 10, -4 }, { -19548, 10, -4 }, { 3852, 10, -4 }, { 4965, 10, -4 }, { 19712, 10, -4 }, { -25981, 10, -4 }, { -35991, 10, -4 }, { -37276, 10, -4 }, { -40719, 10, -4 }, { 6164, 10, -4 }, { -1644, 10, -3 }, { -26949, 10, -4 }, { -15428, 10, -4 }, { -1076, 10, -3 } }, z { { -1405, 10, -4 }, { 20802, 10, -4 }, { -19705, 10, -4 }, { -3657, 10, -4 }, { 6246, 10, -4 }, { -2206, 10, -4 }, { 8443, 10, -4 }, { 20274, 10, -4 }, { 2581, 10, -4 }, { 21817, 10, -4 }, { 16283, 10, -4 }, { 9023, 10, -4 }, { 392, 10, -3 }, { -12206, 10, -4 }, { -7632, 10, -4 }, { 10296, 10, -4 }, { -2513, 10, -4 }, { -6392, 10, -4 }, { -438, 10, -3 }, { -21194, 10, -4 }, { 1167, 10, -4 }, { -10163, 10, -4 }, { 1194, 10, -4 }, { -1073, 10, -4 }, { -10253, 10, -4 }, { -4655, 10, -4 }, { -14614, 10, -4 }, { -11906, 10, -4 }, { 29691, 10, -4 }, { 4259, 10, -4 }, { 30155, 10, -4 }, { 24833, 10, -4 }, { 16062, 10, -4 }, { 23874, 10, -4 }, { 12006, 10, -4 }, { 7814, 10, -4 }, { -21625, 10, -4 }, { -15097, 10, -4 }, { -3792, 10, -4 }, { -884, 10, -3 }, { -13996, 10, -4 }, { 2264, 10, -4 }, { 11019, 10, -4 }, { -25688, 10, -4 }, { -28298, 10, -4 }, { -14552, 10, -4 }, { 5609, 10, -4 }, { 6089, 10, -4 }, { -11034, 10, -4 }, { 1476, 10, -4 }, { -14726, 10, -4 }, { -4803, 10, -4 }, { -16927, 10, -4 }, { -3732, 10, -4 }, { -19369, 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 "009C611100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 866671, 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 { 45939, 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 { "10498660 4 18113614586561690765", "10693767 8 18343295955570911895", "10930396 42 18268970091600198354", "11578080 2 14548161079226648330", "11961588 58 17241618401714831604", "12236239 1 16805591599353303504", "12553582 1 18186518804880255029", "12597179 24 17700399558653618600", "12778500 126 17345775031224920275", "13134695 92 16845288371209790449", "13140716 1 18044360859049586625", "13224815 77 17530955896187277377", "13583140 156 16199012019772569973", "15210252 30 17676211259882197997", "15238133 3 17313650595311181637", "15664445 248 18333730229936211148", "15848702 151 17918278662000718573", "1601671 61 18114173142884906893", "16945 1 18342179968257969448", "17349148 13 18115849954304995049", "17492 54 17531544168930519716", "17909252 39 18199751341189337922", "17974551 9 10950607458937054086", "1813 80 15984835804687969236", "20626108 58 14405187295900128537", "20691752 17 17024593283219940929", "20905425 154 18265326210063038870", "21285901 2 18411143524122957356", "21421861 104 17170652412433567857", "22149856 69 18194692691018748707", "22393880 68 18409158931504851871", "22907989 373 17538334705788791190", "23559900 14 18409725188488307861", "23569914 152 17194586470110013709", "2748010 2 18046068430207784273", "2818148 4 18125163723439702225", "2838139 119 14923948972328690726", "3060560 45 18339352062990197618", "3286 77 17775573039268266612", "3323516 105 18343587351684029742", "4280585 95 17614276667981280286", "4340502 62 15841259450524432594", "4409770 3 14793289263692585386", "463206 1 18272656735769727462", "474 4 13262403279842850820", "5104073 3 10807642468205090823", "54040823 5 15625665053822424073", "6669772 16 18058719325836301946", "6823239 73 18409444817233484299", "7364860 26 18340752780917087571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 918, 10, -2 }, { 286, 10, -2 }, { 186, 10, -2 }, { 879, 10, -2 }, { 82, 10, -2 }, { 28, 10, -2 }, { 308, 10, -2 }, { -5, 10, 0 }, { -148, 10, -2 }, { 14, 10, -2 }, { -194, 10, -2 }, { -13, 10, -2 }, { 145, 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 { 1163914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2803, 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, 11, 10, 2, 9, 8, 7, 12, 4, 5, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "12 0.27", "13 -0.33", "14 0.27", "16 0.66", "17 -0.18", "18 0.18", "2 -0.57", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.56", "4 -0.81", "43 0.27", "46 0.15", "47 0.15", "5 0.03", "51 0.15", "52 0.15", "6 0.27", "7 0.24" } }, { 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 { 62, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "5 5 13 17 19 21 rings", "6 19 21 22 23 25 26 rings", "7 4 6 7 13 14 17 18 rings", "8 4 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }