PC-Compounds ::= { { id { id cid 5286961 }, 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 { br, br, s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 23, 25, 4, 6, 7, 13, 44, 22, 45, 26, 10, 11, 12, 13, 16, 14, 17, 15, 19, 21, 18, 30, 20, 31, 24, 32, 23, 33, 22, 28, 25, 34, 26, 29, 27, 35, 23, 27, 36, 26, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 12, rtop 15, rbottom 19, parity same, type planar } }, 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 { { 41623, 10, -4 }, { -51711, 10, -4 }, { -6026, 10, -4 }, { 9428, 10, -4 }, { 53416, 10, -4 }, { -1457, 10, -3 }, { -7268, 10, -4 }, { -37603, 10, -4 }, { -844, 10, -4 }, { -5643, 10, -4 }, { 13535, 10, -4 }, { -9981, 10, -4 }, { -8189, 10, -4 }, { 20254, 10, -4 }, { -5745, 10, -4 }, { -7382, 10, -4 }, { 19693, 10, -4 }, { 33747, 10, -4 }, { -24145, 10, -4 }, { -14634, 10, -4 }, { -12666, 10, -4 }, { 40212, 10, -4 }, { 33185, 10, -4 }, { -1186, 10, -3 }, { -33458, 10, -4 }, { -29317, 10, -4 }, { -14501, 10, -4 }, { 4109, 10, -3 }, { -1064, 10, -3 }, { 15169, 10, -4 }, { 4735, 10, -4 }, { -5368, 10, -4 }, { 14548, 10, -4 }, { -27641, 10, -4 }, { -1471, 10, -3 }, { -13286, 10, -4 }, { -17966, 10, -4 }, { 49454, 10, -4 }, { 44926, 10, -4 }, { 34642, 10, -4 }, { -14355, 10, -4 }, { -14763, 10, -4 }, { 236, 10, -4 }, { 11644, 10, -4 }, { 5627, 10, -3 } }, y { { -2147, 10, -4 }, { -10334, 10, -4 }, { 21351, 10, -4 }, { 25511, 10, -4 }, { -11521, 10, -4 }, { 30383, 10, -4 }, { 6949, 10, -4 }, { -36888, 10, -4 }, { 2017, 10, -4 }, { 15686, 10, -4 }, { -156, 10, -3 }, { -7617, 10, -4 }, { 24902, 10, -4 }, { -5926, 10, -4 }, { -21114, 10, -4 }, { 18654, 10, -4 }, { -397, 10, -4 }, { -9283, 10, -4 }, { -4584, 10, -4 }, { -30951, 10, -4 }, { 37624, 10, -4 }, { -8198, 10, -4 }, { -3755, 10, -4 }, { 31376, 10, -4 }, { -14026, 10, -4 }, { -28023, 10, -4 }, { 40861, 10, -4 }, { -14019, 10, -4 }, { -4497, 10, -3 }, { -6762, 10, -4 }, { -23737, 10, -4 }, { 11369, 10, -4 }, { 2365, 10, -4 }, { 5388, 10, -4 }, { 45236, 10, -4 }, { 33897, 10, -4 }, { 50771, 10, -4 }, { -7317, 10, -4 }, { -24151, 10, -4 }, { -14303, 10, -4 }, { -51947, 10, -4 }, { -47863, 10, -4 }, { -46138, 10, -4 }, { 35015, 10, -4 }, { -10181, 10, -4 } }, z { { 26652, 10, -4 }, { -3121, 10, -4 }, { 188, 10, -2 }, { 22056, 10, -4 }, { -521, 10, -4 }, { 26331, 10, -4 }, { 20251, 10, -4 }, { 3476, 10, -4 }, { -484, 10, -3 }, { -8171, 10, -4 }, { -365, 10, -3 }, { -2787, 10, -4 }, { 1775, 10, -4 }, { -14874, 10, -4 }, { 49, 10, -3 }, { -2155, 10, -3 }, { 8637, 10, -4 }, { -13762, 10, -4 }, { -3835, 10, -4 }, { 26, 10, -2 }, { -1789, 10, -4 }, { -145, 10, -3 }, { 9749, 10, -4 }, { -25112, 10, -4 }, { -1827, 10, -4 }, { 1572, 10, -4 }, { -15233, 10, -4 }, { -25874, 10, -4 }, { 6003, 10, -4 }, { -24445, 10, -4 }, { 1359, 10, -4 }, { -29356, 10, -4 }, { 17671, 10, -4 }, { -6257, 10, -4 }, { 5686, 10, -4 }, { -3558, 10, -3 }, { -18012, 10, -4 }, { -28115, 10, -4 }, { -24276, 10, -4 }, { -34723, 10, -4 }, { -1573, 10, -4 }, { 15725, 10, -4 }, { 6536, 10, -4 }, { 20645, 10, -4 }, { 8683, 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 "0050AC3100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 987714, 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 { 55877, 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 17548454434385210212", "10721379 63 17684388521568806847", "10930396 42 17977346673218599754", "11421498 54 17676475130209539651", "11578080 2 16809784123083883990", "11582403 64 16012670877563523485", "12160290 23 18341610361126416270", "12422481 6 17835491067189918680", "12788726 201 17968091997542223458", "13004483 165 18114450245236490562", "13134695 92 17773600606066320117", "13140716 1 18190448544846616570", "133893 2 17686918510619472387", "13681431 1 17980214297922027974", "14022347 108 18334584576245934894", "14955137 171 17408540879734127444", "15420108 30 17266643410843308960", "15664445 248 17974013052700691500", "16752209 62 18261107418270318022", "1813 80 18264782123585220471", "20510252 161 18340483370334628006", "20600515 1 18339358690193385043", "20642791 239 17680735883474098437", "21120745 212 17981083913173188876", "21285901 2 18272658926097163791", "21330990 113 18337950078776014497", "22956985 138 17181920581378814754", "23366157 5 17320980171676213767", "23419403 2 18058426825156686205", "23557571 272 18343863299480630348", "23559900 14 18340209704067631558", "25222932 49 15526761715330040677", "283562 15 18339081475935060407", "3027735 51 18265614273736249543", "3380486 145 17629736089002707742", "3380486 77 18260831513977024743", "350125 39 17831585271212141759", "35225 105 18120957021942554794", "4409770 3 17899382403815966079", "469060 322 18261966128615240537", "57527585 103 18129656392596922048", "57527585 21 17417229001769420640", "59755656 520 17768263310026055460", "81228 2 18341629087062357766", "9981440 41 17540808396271847680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58319, 10, -2 }, { 741, 10, -2 }, { 524, 10, -2 }, { 246, 10, -2 }, { 478, 10, -2 }, { 86, 10, -2 }, { 47, 10, -2 }, { -607, 10, -2 }, { -29, 10, -2 }, { -595, 10, -2 }, { -12, 10, -2 }, { 212, 10, -2 }, { 191, 10, -2 }, { 126, 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 { 1241683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3327, 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 "2010.05.05" }, value ivec { 2, 4, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.11", "10 0.03", "11 0.03", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.11", "20 -0.12", "21 -0.15", "22 0.08", "23 0.11", "24 -0.15", "25 0.12", "26 0.54", "27 -0.15", "28 0.14", "29 0.14", "3 1.49", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.68", "44 0.5", "45 0.45", "5 -0.53", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.06" } }, { 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 { 3, 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 { "11", "1 1 hydrophobe", "1 2 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 3 4 6 7 anion", "6 10 13 16 21 24 27 rings", "6 11 14 17 18 22 23 rings", "6 12 15 19 20 25 26 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }