PC-Compounds ::= { { id { id cid 123696 }, 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 }, element { o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 13, 20, 3, 10, 11, 4, 5, 21, 7, 9, 22, 6, 23, 24, 8, 25, 26, 8, 12, 13, 27, 28, 29, 14, 30, 31, 15, 32, 33, 16, 34, 17, 18, 35, 36, 19, 37, 38, 17, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 4, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 22, parity clockwise, 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 }, conformers { { x { { 39842, 10, -4 }, { -23429, 10, -4 }, { -9125, 10, -4 }, { -1784, 10, -4 }, { -2866, 10, -4 }, { 11695, 10, -4 }, { 1324, 10, -3 }, { 19521, 10, -4 }, { -4621, 10, -4 }, { -29467, 10, -4 }, { -30084, 10, -4 }, { 21091, 10, -4 }, { 33459, 10, -4 }, { -27765, 10, -4 }, { -45011, 10, -4 }, { 34927, 10, -4 }, { 41113, 10, -4 }, { -34213, 10, -4 }, { -47948, 10, -4 }, { 41423, 10, -4 }, { -7455, 10, -4 }, { -4861, 10, -4 }, { -3422, 10, -4 }, { -7559, 10, -4 }, { 16539, 10, -4 }, { 11793, 10, -4 }, { -15293, 10, -4 }, { 134, 10, -4 }, { -641, 10, -4 }, { -25441, 10, -4 }, { -40069, 10, -4 }, { -26442, 10, -4 }, { -28409, 10, -4 }, { 16426, 10, -4 }, { -3228, 10, -3 }, { -17249, 10, -4 }, { -49136, 10, -4 }, { -50533, 10, -4 }, { 40861, 10, -4 }, { 51896, 10, -4 }, { -44974, 10, -4 }, { -32773, 10, -4 }, { -29794, 10, -4 }, { -42899, 10, -4 }, { -58708, 10, -4 }, { -44789, 10, -4 }, { 44692, 10, -4 }, { 32052, 10, -4 }, { 49115, 10, -4 } }, y { { 15813, 10, -4 }, { 2615, 10, -4 }, { 2526, 10, -4 }, { -91, 10, -2 }, { 15997, 10, -4 }, { 16572, 10, -4 }, { -8229, 10, -4 }, { 3929, 10, -4 }, { -9898, 10, -4 }, { -10231, 10, -4 }, { 13514, 10, -4 }, { -19781, 10, -4 }, { 4241, 10, -4 }, { -1361, 10, -3 }, { 1415, 10, -3 }, { -19307, 10, -4 }, { -7293, 10, -4 }, { -2687, 10, -3 }, { 1653, 10, -3 }, { 18433, 10, -4 }, { 1531, 10, -4 }, { -18587, 10, -4 }, { 17686, 10, -4 }, { 2463, 10, -3 }, { 25066, 10, -4 }, { 18526, 10, -4 }, { -10609, 10, -4 }, { -18749, 10, -4 }, { -1195, 10, -4 }, { -18389, 10, -4 }, { -10538, 10, -4 }, { 23235, 10, -4 }, { 1332, 10, -3 }, { -29258, 10, -4 }, { -6017, 10, -4 }, { -14507, 10, -4 }, { 22667, 10, -4 }, { 5465, 10, -4 }, { -28313, 10, -4 }, { -6985, 10, -4 }, { -26692, 10, -4 }, { -28916, 10, -4 }, { -35122, 10, -4 }, { 25536, 10, -4 }, { 1789, 10, -3 }, { 8066, 10, -4 }, { 28799, 10, -4 }, { 17078, 10, -4 }, { 11857, 10, -4 } }, z { { -3882, 10, -4 }, { 2665, 10, -4 }, { -365, 10, -4 }, { 6756, 10, -4 }, { 3325, 10, -4 }, { -1274, 10, -4 }, { 4545, 10, -4 }, { 1241, 10, -4 }, { 21856, 10, -4 }, { -84, 10, -3 }, { -4458, 10, -4 }, { 6144, 10, -4 }, { -457, 10, -4 }, { -15602, 10, -4 }, { -1455, 10, -4 }, { 4492, 10, -4 }, { 1203, 10, -4 }, { -19383, 10, -4 }, { 1329, 10, -3 }, { -17798, 10, -4 }, { -11178, 10, -4 }, { 2183, 10, -4 }, { 14151, 10, -4 }, { -1443, 10, -4 }, { 3694, 10, -4 }, { -12068, 10, -4 }, { 24125, 10, -4 }, { 26244, 10, -4 }, { 27188, 10, -4 }, { 5256, 10, -4 }, { 188, 10, -3 }, { -1027, 10, -4 }, { -15287, 10, -4 }, { 8735, 10, -4 }, { -22058, 10, -4 }, { -18471, 10, -4 }, { -7032, 10, -4 }, { -5166, 10, -4 }, { 5771, 10, -4 }, { -107, 10, -4 }, { -17381, 10, -4 }, { -3004, 10, -3 }, { -13708, 10, -4 }, { 16931, 10, -4 }, { 14785, 10, -4 }, { 19464, 10, -4 }, { -18982, 10, -4 }, { -23279, 10, -4 }, { -21971, 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 "0001E33000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 586729, 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 { 30467, 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 { "10062212 137 18410565180553182843", "10616163 171 18272926128971564895", "11578080 2 17488727012896492257", "12403259 415 16153707604937865254", "12616971 3 18333446526166171050", "12714826 92 17131266986687611079", "12788726 201 17631181792233199881", "13675066 3 17822298937811641353", "13760787 19 18342178873046473116", "14115302 16 17774432776911684603", "14576447 43 18126272275852596430", "15196674 1 18334579044353885824", "15342168 16 17676783040388326949", "16752209 62 17631715171542269615", "16945 1 18192142913575955274", "17349148 13 18187351143782413680", "18186145 218 17313381210466715394", "19141452 34 18201432519973799431", "19422 9 18412536622039436983", "200 152 18412541016255158914", "20600515 1 17132106918649422265", "20645477 70 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version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40074, 10, -2 }, { 913, 10, -2 }, { 257, 10, -2 }, { 152, 10, -2 }, { 143, 10, -2 }, { 57, 10, -2 }, { -15, 10, -2 }, { -229, 10, -2 }, { -173, 10, -2 }, { 57, 10, -2 }, { -77, 10, -2 }, { 73, 10, -2 }, { 5, 10, -1 }, { -274, 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 { 818043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2332, 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, 3, 1, 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 { "17", "1 -0.36", "10 0.27", "11 0.27", "12 -0.15", "13 0.08", "16 -0.15", "17 -0.15", "2 -0.81", "20 0.28", "3 0.27", "34 0.15", "39 0.15", "4 0.14", "40 0.15", "6 0.14", "7 -0.14", "8 -0.14" } }, { 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 { 68, 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 { "6", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 cation", "6 3 4 5 6 7 8 rings", "6 7 8 12 13 16 17 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }