PC-Compounds ::= { { id { id cid 9570225 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 22, 19, 23, 12, 5, 11, 28, 8, 7, 8, 9, 10, 13, 12, 16, 24, 14, 25, 15, 18, 14, 17, 26, 27, 20, 17, 29, 31, 19, 30, 21, 21, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 8, rtop 12, rbottom 6, parity opposite, 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 }, conformers { { x { { 27137, 10, -4 }, { 38209, 10, -4 }, { -4986, 10, -4 }, { 6227, 10, -4 }, { -3645, 10, -4 }, { -27842, 10, -4 }, { -39527, 10, -4 }, { -1517, 10, -3 }, { -28379, 10, -4 }, { -39347, 10, -4 }, { 19423, 10, -4 }, { -1537, 10, -3 }, { -51649, 10, -4 }, { -2821, 10, -3 }, { 29722, 10, -4 }, { -40519, 10, -4 }, { -52132, 10, -4 }, { 22351, 10, -4 }, { 35425, 10, -4 }, { 42796, 10, -4 }, { 45648, 10, -4 }, { 28052, 10, -4 }, { 51785, 10, -4 }, { -19432, 10, -4 }, { -48721, 10, -4 }, { -60844, 10, -4 }, { -28317, 10, -4 }, { 5132, 10, -4 }, { -40896, 10, -4 }, { 14613, 10, -4 }, { -61564, 10, -4 }, { 50803, 10, -4 }, { 56012, 10, -4 }, { 38414, 10, -4 }, { 24817, 10, -4 }, { 2158, 10, -3 }, { 55251, 10, -4 }, { 58334, 10, -4 }, { 52174, 10, -4 } }, y { { 25644, 10, -4 }, { -28217, 10, -4 }, { 2298, 10, -3 }, { 705, 10, -3 }, { -1995, 10, -4 }, { -526, 10, -3 }, { 1038, 10, -4 }, { 2396, 10, -4 }, { -18442, 10, -4 }, { 14809, 10, -4 }, { 2931, 10, -4 }, { 16549, 10, -4 }, { -601, 10, -3 }, { 22161, 10, -4 }, { 12296, 10, -4 }, { -2533, 10, -3 }, { -19137, 10, -4 }, { -10708, 10, -4 }, { -14934, 10, -4 }, { 8071, 10, -4 }, { -5545, 10, -4 }, { 31489, 10, -4 }, { -31836, 10, -4 }, { -23466, 10, -4 }, { 19114, 10, -4 }, { -1363, 10, -4 }, { 32336, 10, -4 }, { 16416, 10, -4 }, { -35555, 10, -4 }, { -18279, 10, -4 }, { -2452, 10, -3 }, { 15337, 10, -4 }, { -813, 10, -3 }, { 31276, 10, -4 }, { 4191, 10, -3 }, { 26297, 10, -4 }, { -28059, 10, -4 }, { -28788, 10, -4 }, { -42767, 10, -4 } }, z { { 1113, 10, -4 }, { -2928, 10, -4 }, { -4072, 10, -4 }, { 3971, 10, -4 }, { 5341, 10, -4 }, { 1779, 10, -4 }, { -28, 10, -2 }, { 1468, 10, -4 }, { 6473, 10, -4 }, { -7777, 10, -4 }, { 1535, 10, -4 }, { -3745, 10, -4 }, { -2604, 10, -4 }, { -8284, 10, -4 }, { 143, 10, -4 }, { 6605, 10, -4 }, { 208, 10, -3 }, { 495, 10, -4 }, { -1911, 10, -4 }, { -2264, 10, -4 }, { -3291, 10, -4 }, { 14088, 10, -4 }, { -5412, 10, -4 }, { 10048, 10, -4 }, { -11169, 10, -4 }, { -6094, 10, -4 }, { -1201, 10, -3 }, { 7702, 10, -4 }, { 10253, 10, -4 }, { 1518, 10, -4 }, { 2194, 10, -4 }, { -3356, 10, -4 }, { -5171, 10, -4 }, { 17609, 10, -4 }, { 13381, 10, -4 }, { 21226, 10, -4 }, { -15091, 10, -4 }, { 2822, 10, -4 }, { -5924, 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 "009207B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1136365, 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 { 40627, 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 { "10616163 171 18408886230851154855", "10693767 8 18198042881110073639", "11405975 8 18342177743723476889", "11552529 35 17916587695127986891", "12107183 9 17984154673087271137", "12403259 226 18410290272824184268", "12623949 98 18128272244754548639", "12916754 54 18412266125299548889", "13533116 47 18343022228914766267", "13544653 18 18339647853551653449", "13583140 156 18342733044023516076", "13955234 65 18129378366505239664", "14866123 147 17909552753155685025", "14910302 57 18187356593420737629", "15196674 1 18409167684067867679", "15352361 1 18409450275683490151", "15927050 60 16173984072555120709", "15961568 22 17460030906073777092", "17492 89 18409449189152047542", "17844677 252 18341901813607547953", "1813 80 17023178396776093517", "200 152 18059855064779860265", "20645477 70 18410855464761141954", "20693207 138 18335138669981547357", "21033650 10 16733262339964782981", "21065198 57 18411418410345658533", "21065201 7 18113893845039643577", "21267235 1 18335146418492990963", "21279426 13 18261946372224147549", "221357 26 18409729538788843199", "221490 88 18410577284161146618", "22182313 1 18263627602190488013", "22393880 68 18114456756322788102", "23379529 103 18340775836286208382", "23557571 272 18040430031696636021", "23559900 14 18408879620595630548", "2871803 45 18260545636563831835", "3004659 81 18187647956003565486", "335352 9 18266177219510631181", "3421961 26 18341612642054457800", "4073 2 18260553358872676379", "4214541 1 18408603639193158925", "4280585 95 17474108701011458806", "44062 13 18265052435836453327", "5104073 3 18341328911898209472", "5281201 14 18409169904671480852", "59755656 215 18339645654771289812", "621550 34 18196363951589930872", "6433294 58 18411139125808069742", "6823239 73 18339354163835997258", "7399639 24 18195797699007105952", "9709674 26 18408041822879177091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 1214, 10, -2 }, { 358, 10, -2 }, { 85, 10, -2 }, { 37, 10, -2 }, { 24, 10, -2 }, { 1, 10, -1 }, { 728, 10, -2 }, { -114, 10, -2 }, { -254, 10, -2 }, { 24, 10, -2 }, { 1, 10, -2 }, { -27, 10, -2 }, { 224, 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 { 974973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2412, 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 "2012.02.08" }, value ivec { 1, 21, 3, 11, 19, 10, 20, 15, 6, 9, 8, 5, 22, 13, 16, 7, 18, 4, 14, 17, 12, 2, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.18", "11 0.1", "12 0.56", "13 -0.15", "14 -0.14", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.46", "5 -0.49", "6 0.09", "7 0.03", "8 0.36", "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 { 4, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 11 15 18 19 20 21 rings", "6 6 7 8 10 12 14 rings", "6 6 7 9 13 16 17 rings" } } }, count { heavy-atom 23, 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 1 } } }