PC-Compounds ::= { { id { id cid 4470492 }, 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 { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 21, 3, 4, 6, 10, 13, 8, 27, 13, 18, 34, 9, 11, 12, 13, 14, 15, 16, 28, 17, 29, 19, 30, 20, 31, 17, 32, 33, 22, 23, 21, 35, 21, 36, 24, 37, 25, 38, 26, 39, 26, 40, 41 }, order { single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 7406, 10, -4 }, { -27281, 10, -4 }, { -24248, 10, -4 }, { -40967, 10, -4 }, { 5424, 10, -4 }, { -20584, 10, -4 }, { 16073, 10, -4 }, { -1959, 10, -3 }, { -7162, 10, -4 }, { -17476, 10, -4 }, { -31288, 10, -4 }, { -6434, 10, -4 }, { 5238, 10, -4 }, { -5841, 10, -4 }, { -21648, 10, -4 }, { -3056, 10, -3 }, { -18134, 10, -4 }, { 29156, 10, -4 }, { 1894, 10, -4 }, { -13916, 10, -4 }, { -2143, 10, -4 }, { 32317, 10, -4 }, { 38483, 10, -4 }, { 45198, 10, -4 }, { 51363, 10, -4 }, { 54721, 10, -4 }, { -13007, 10, -4 }, { -41064, 10, -4 }, { 2988, 10, -4 }, { -2474, 10, -4 }, { -30783, 10, -4 }, { -39667, 10, -4 }, { -17573, 10, -4 }, { 1459, 10, -3 }, { 11062, 10, -4 }, { -17183, 10, -4 }, { 25528, 10, -4 }, { 35974, 10, -4 }, { 47824, 10, -4 }, { 58779, 10, -4 }, { 64749, 10, -4 } }, y { { -38159, 10, -4 }, { -6677, 10, -4 }, { -12192, 10, -4 }, { -6626, 10, -4 }, { 14297, 10, -4 }, { 9144, 10, -4 }, { 11317, 10, -4 }, { 15331, 10, -4 }, { 17949, 10, -4 }, { -15598, 10, -4 }, { 18765, 10, -4 }, { 24001, 10, -4 }, { 14472, 10, -4 }, { -21748, 10, -4 }, { -16223, 10, -4 }, { 24816, 10, -4 }, { 27434, 10, -4 }, { 7375, 10, -4 }, { -28765, 10, -4 }, { -2324, 10, -3 }, { -29512, 10, -4 }, { 63, 10, -2 }, { 4677, 10, -4 }, { 2414, 10, -4 }, { 79, 10, -3 }, { -342, 10, -4 }, { 1132, 10, -3 }, { 17, 10, -1 }, { 2662, 10, -3 }, { -21194, 10, -4 }, { -11437, 10, -4 }, { 27548, 10, -4 }, { 3224, 10, -3 }, { 1132, 10, -3 }, { -33569, 10, -4 }, { -23735, 10, -4 }, { 8241, 10, -4 }, { 5525, 10, -4 }, { 1524, 10, -4 }, { -1359, 10, -4 }, { -337, 10, -3 } }, z { { -24718, 10, -4 }, { 16756, 10, -4 }, { 2983, 10, -3 }, { 11958, 10, -4 }, { 1627, 10, -3 }, { 15682, 10, -4 }, { -4425, 10, -4 }, { 2821, 10, -4 }, { -2949, 10, -4 }, { 5029, 10, -4 }, { -3958, 10, -4 }, { -15496, 10, -4 }, { 3871, 10, -4 }, { 9271, 10, -4 }, { -8144, 10, -4 }, { -16504, 10, -4 }, { -22273, 10, -4 }, { -691, 10, -4 }, { 24, 10, -4 }, { -17392, 10, -4 }, { -13308, 10, -4 }, { 12745, 10, -4 }, { -10559, 10, -4 }, { 16425, 10, -4 }, { -6879, 10, -4 }, { 6613, 10, -4 }, { 2227, 10, -3 }, { 436, 10, -4 }, { -20219, 10, -4 }, { 19575, 10, -4 }, { -11526, 10, -4 }, { -21754, 10, -4 }, { -31996, 10, -4 }, { -1448, 10, -3 }, { 334, 10, -3 }, { -27748, 10, -4 }, { 20911, 10, -4 }, { -21095, 10, -4 }, { 26927, 10, -4 }, { -14518, 10, -4 }, { 9478, 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 "004436DC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727334, 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 { 40615, 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 { "107951 10 17750231409329566331", "11552529 35 17058647602527192574", "12156800 1 16764158702715605726", "12422481 6 18264511528171673049", "12553582 1 18116151246002275272", "12597179 24 18117271450788206557", "12633257 1 17774456004252875832", "12714826 92 18335424590550453328", "13004483 165 17979335775183125791", "13383661 66 17487315278574291343", "133893 2 17617652155444776889", "13726171 33 17827963677627028124", "13931106 250 18199166546852108814", "14251751 93 18261108543741393632", "15439362 3 17394996657612126244", "16752209 62 18263625381781663962", "17980427 23 13263525731434573101", "20602899 9 17917413342191679351", "20775530 9 17263551605679258414", "22182313 1 18118423756296006745", "23419403 2 17836117505628885815", "23559900 14 18201149985057973672", "23598288 3 17967252018124788852", "23728640 28 18337942467598009330", "238 59 17984128271527624310", "3027735 51 18129362912796580159", "3298306 158 18118954802741983460", "465052 167 17753071637396717171", "469060 322 18337105778025530879", "5265222 85 18269578138404240166", "6669772 16 17607515839848235713", "9862522 239 18410004412527439850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51322, 10, -2 }, { 779, 10, -2 }, { 401, 10, -2 }, { 239, 10, -2 }, { 1209, 10, -2 }, { 286, 10, -2 }, { -22, 10, -2 }, { -271, 10, -2 }, { -184, 10, -2 }, { -252, 10, -2 }, { 305, 10, -2 }, { -129, 10, -2 }, { 61, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1094444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2848, 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 { 2, 41, 56, 53, 45, 55, 25, 51, 60, 12, 76, 66, 14, 77, 52, 16, 15, 80, 32, 73, 48, 74, 54, 44, 28, 9, 4, 57, 50, 58, 20, 78, 42, 59, 47, 49, 39, 3, 70, 24, 8, 1, 67, 68, 69, 81, 11, 21, 10, 13, 27, 46, 40, 64, 72, 33, 34, 79, 6, 30, 29, 37, 65, 23, 26, 75, 31, 38, 19, 7, 43, 5, 17, 22, 63, 62, 61, 18, 35, 36, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.01", "11 -0.15", "12 -0.15", "13 0.54", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 1.45", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.42", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "5 -0.57", "6 -0.76", "7 -0.55", "8 0.2", "9 0.09" } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 14 15 19 20 21 rings", "6 18 22 23 24 25 26 rings", "6 8 9 11 12 16 17 rings" } } }, count { heavy-atom 26, 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 } } }