PC-Compounds ::= { { id { id cid 26596 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 16, 16, 16, 18, 18, 18 }, aid2 { 17, 18, 17, 9, 15, 28, 12, 15, 15, 17, 32, 7, 8, 19, 20, 10, 21, 22, 11, 13, 11, 12, 16, 23, 24, 25, 14, 14, 26, 27, 29, 30, 31, 33, 34, 35 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 54494, 10, -4 }, { 44993, 10, -4 }, { 89, 10, -2 }, { 15594, 10, -4 }, { 32151, 10, -4 }, { -39516, 10, -4 }, { -46965, 10, -4 }, { -25026, 10, -4 }, { -2482, 10, -4 }, { -61689, 10, -4 }, { -15873, 10, -4 }, { 1959, 10, -4 }, { -20872, 10, -4 }, { -7373, 10, -4 }, { 19425, 10, -4 }, { -68926, 10, -4 }, { 43873, 10, -4 }, { 67333, 10, -4 }, { -44211, 10, -4 }, { -40574, 10, -4 }, { -46203, 10, -4 }, { -4218, 10, -3 }, { -66623, 10, -4 }, { -62507, 10, -4 }, { -18966, 10, -4 }, { -28124, 10, -4 }, { -4246, 10, -4 }, { 9419, 10, -4 }, { -68555, 10, -4 }, { -64431, 10, -4 }, { -79438, 10, -4 }, { 33145, 10, -4 }, { 69798, 10, -4 }, { 74783, 10, -4 }, { 67464, 10, -4 } }, y { { 10235, 10, -4 }, { -9825, 10, -4 }, { 10886, 10, -4 }, { -8918, 10, -4 }, { 8243, 10, -4 }, { -193, 10, -3 }, { 3437, 10, -4 }, { -4282, 10, -4 }, { 3298, 10, -4 }, { 6179, 10, -4 }, { 6066, 10, -4 }, { -9017, 10, -4 }, { -16747, 10, -4 }, { -193, 10, -2 }, { 3153, 10, -4 }, { 11873, 10, -4 }, { 1693, 10, -4 }, { 4957, 10, -4 }, { -11248, 10, -4 }, { 5115, 10, -4 }, { -3771, 10, -4 }, { 12688, 10, -4 }, { -3095, 10, -4 }, { 13264, 10, -4 }, { 15798, 10, -4 }, { -24679, 10, -4 }, { -29016, 10, -4 }, { 20484, 10, -4 }, { 4901, 10, -4 }, { 2134, 10, -3 }, { 13741, 10, -4 }, { 1788, 10, -3 }, { -3587, 10, -4 }, { 12797, 10, -4 }, { 2087, 10, -4 } }, z { { -743, 10, -4 }, { -6155, 10, -4 }, { 5755, 10, -4 }, { -1793, 10, -4 }, { 1668, 10, -4 }, { 8137, 10, -4 }, { -4168, 10, -4 }, { 5373, 10, -4 }, { 4791, 10, -4 }, { -1114, 10, -4 }, { 7569, 10, -4 }, { 58, 10, -4 }, { 63, 10, -3 }, { -209, 10, -3 }, { 1715, 10, -4 }, { -13212, 10, -4 }, { -2141, 10, -4 }, { -4281, 10, -4 }, { 1155, 10, -3 }, { 1649, 10, -3 }, { -12408, 10, -4 }, { -7632, 10, -4 }, { 2018, 10, -4 }, { 721, 10, -3 }, { 11227, 10, -4 }, { -1046, 10, -4 }, { -5778, 10, -4 }, { 8895, 10, -4 }, { -21643, 10, -4 }, { -16377, 10, -4 }, { -10806, 10, -4 }, { 4758, 10, -4 }, { 2094, 10, -4 }, { -2682, 10, -4 }, { -14839, 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 "000067E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 262535, 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 { 30589, 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 { "10014705 185 18339081600230298362", "106641 1 11963400643590943125", "11315181 36 17846505876250705344", "11401426 45 18273497892075947314", "117890 112 17385723578148034613", "12011746 2 18343584040306409993", "12236239 1 17895194437277575042", "12670543 26 18201157663836857229", "13257819 101 17822279147029571095", "13533116 47 17703510987407934198", "1420 363 9367348141178940584", "14350574 20 11383831571477816859", "14729087 3 17894344475939809589", "14911166 2 18202282515708278689", "15048467 5 16660362580196869709", "15099037 51 18413108376902421377", "15527383 91 11891338647290612599", "17834072 8 18343022198459637476", "17834076 25 15936410048050879865", "187816 3 17632297878318391163", "200 152 16702305650419786011", "20281389 69 17385438800489426453", "21029758 11 17917714612377628857", "21150785 3 15985383408612419984", "21521239 73 17489583438007706783", "21637258 2 13686289163468717973", "2215653 11 17918000473058910070", "22224240 67 13406795540886631441", "23035841 295 10735877270406904053", "23402539 116 18131068259578156957", "23402655 69 18200869592280899285", "23559900 14 17917426592361194144", "2838139 119 17967526883553253805", "293599 30 18335420170997099659", "300161 21 18412824716214664018", "3009799 131 18273493472554846657", "3014965 18 18261670355354914850", "335352 9 18413390955859924076", "34934 24 18410008844891822778", "3545911 37 18412830204518321018", "3759504 43 18041000678432275771", "4072396 5 18340194216209872874", "57003041 33 18413107243326655729", "59755656 215 18340492179634416214", "59755656 520 18113330934353481131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34375, 10, -2 }, { 1558, 10, -2 }, { 142, 10, -2 }, { 86, 10, -2 }, { 196, 10, -2 }, { 53, 10, -2 }, { 5, 10, -2 }, { -731, 10, -2 }, { 515, 10, -2 }, { -47, 10, -2 }, { 16, 10, -2 }, { -77, 10, -2 }, { -12, 10, -2 }, { 77, 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 { 72018, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1963, 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, 16, 17, 13, 24, 8, 6, 12, 15, 9, 11, 20, 7, 21, 5, 4, 19, 3, 18, 23, 2, 22, 14, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "11 -0.15", "12 0.23", "13 -0.15", "14 -0.15", "15 0.25", "17 0.78", "18 0.28", "2 -0.57", "25 0.15", "26 0.15", "27 0.15", "28 0.27", "3 0.03", "32 0.37", "4 -0.57", "5 -0.49", "6 0.14", "8 -0.14", "9 -0.15" } }, { 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 { 6, 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 { "6", "1 16 hydrophobe", "1 2 acceptor", "1 3 donor", "1 5 donor", "5 3 4 9 12 15 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }