PC-Compounds ::= { { id { id cid 3391107 }, 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 }, element { cl, cl, f, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 9, 14, 20, 7, 13, 8, 15, 7, 8, 9, 11, 10, 12, 14, 21, 15, 22, 14, 23, 16, 17, 24, 18, 25, 19, 26, 20, 27, 20, 28 }, order { single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -7719, 10, -4 }, { -55179, 10, -4 }, { 55808, 10, -4 }, { 7902, 10, -4 }, { -20742, 10, -4 }, { -14522, 10, -4 }, { -197, 10, -3 }, { -23731, 10, -4 }, { -17979, 10, -4 }, { -362, 10, -2 }, { 1139, 10, -4 }, { -30519, 10, -4 }, { 19971, 10, -4 }, { -39639, 10, -4 }, { -8518, 10, -4 }, { 19964, 10, -4 }, { 31756, 10, -4 }, { 32135, 10, -4 }, { 43927, 10, -4 }, { 44116, 10, -4 }, { -43425, 10, -4 }, { 10666, 10, -4 }, { -33254, 10, -4 }, { -667, 10, -3 }, { 10789, 10, -4 }, { 31624, 10, -4 }, { 32289, 10, -4 }, { 53256, 10, -4 } }, y { { -24659, 10, -4 }, { -12942, 10, -4 }, { -3764, 10, -4 }, { -1583, 10, -4 }, { 23718, 10, -4 }, { 1402, 10, -4 }, { 6163, 10, -4 }, { 10653, 10, -4 }, { -12166, 10, -4 }, { 5919, 10, -4 }, { 19619, 10, -4 }, { -16626, 10, -4 }, { -2132, 10, -4 }, { -757, 10, -3 }, { 27907, 10, -4 }, { -3788, 10, -4 }, { -1011, 10, -4 }, { -4343, 10, -4 }, { -1566, 10, -4 }, { -3231, 10, -4 }, { 12938, 10, -4 }, { 23754, 10, -4 }, { -27118, 10, -4 }, { 38528, 10, -4 }, { -4868, 10, -4 }, { 288, 10, -4 }, { -5682, 10, -4 }, { -699, 10, -4 } }, z { { 10835, 10, -4 }, { -9974, 10, -4 }, { -14122, 10, -4 }, { 12617, 10, -4 }, { -3369, 10, -4 }, { 3268, 10, -4 }, { 7289, 10, -4 }, { -2081, 10, -4 }, { 4467, 10, -4 }, { -6072, 10, -4 }, { 5973, 10, -4 }, { 395, 10, -4 }, { 5871, 10, -4 }, { -4881, 10, -4 }, { 631, 10, -4 }, { -7867, 10, -4 }, { 13036, 10, -4 }, { -14659, 10, -4 }, { 6243, 10, -4 }, { -7603, 10, -4 }, { -10224, 10, -4 }, { 9102, 10, -4 }, { 1295, 10, -4 }, { -601, 10, -4 }, { -13572, 10, -4 }, { 23816, 10, -4 }, { -25435, 10, -4 }, { 11734, 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 "0033BE8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 691418, 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 { 25403, 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 { "10366900 7 18272658943762140422", "10498660 4 18335977575863048181", "11640471 11 17240778254635241222", "11680986 33 18048591818495115817", "12236239 1 17458059352669549650", "12363563 72 18271531982523284413", "12553582 1 18408324414742550963", "12788726 201 18335701611382054609", "13544653 18 17561084734595296395", "14115302 16 17894627101651055827", "14386348 63 17989488528194345966", "14420673 8 10231221212236967164", "14790565 3 17765152766268209001", "15475509 8 18272099253910384501", "15848700 24 18271800263603139167", "15961568 22 18263920102950192788", "16752209 62 18261667104064139339", "16945 1 18336262353980833017", "17357779 13 18201427099867327981", "17870717 6 18342749489511392646", "1813 80 18272090530430957613", "187816 3 18333731329742776395", "19141452 34 17632010957624245415", "192875 21 17240480299821861524", "19784866 240 17418097667578762903", "19862831 5 17822013120543639242", "200 152 17894349977576189378", "20374829 77 18342451560878863639", "20645476 183 17458345264479735867", "20871999 31 18409451375300457037", "20905425 154 18197491823134578207", "21267235 1 18339360868712520943", "21637258 2 16343693336024970639", "22182313 1 18120063278362469689", "2297311 6 18341620312496783366", "23379529 103 17768802410338111711", "23402539 116 18409159987518056884", "23557571 272 18272654523855677444", "23559900 14 18341609266553054418", "2748010 2 18046334508327956571", "2838139 119 15213566880657337167", "2871803 45 18343018887203700870", "465052 167 13038900105816185951", "474 4 15936416658453817902", "7364860 26 17983004841628429649", "77492 1 17458623372307159256", "81228 2 18340216201783451385", "9709674 26 18196366142165026993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39721, 10, -2 }, { 965, 10, -2 }, { 224, 10, -2 }, { 125, 10, -2 }, { 331, 10, -2 }, { 105, 10, -2 }, { -13, 10, -2 }, { -374, 10, -2 }, { -432, 10, -2 }, { -203, 10, -2 }, { 36, 10, -2 }, { 103, 10, -2 }, { -31, 10, -2 }, { 21, 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 { 868291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 0.18", "15 0.16", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.19", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.19", "4 -0.17", "5 -0.62", "7 0.08", "8 0.31", "9 0.18" } }, { 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 { 2, 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 { "5", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 5 6 7 8 11 15 rings", "6 6 8 9 10 12 14 rings" } } }, count { heavy-atom 20, 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 1 } } }