PC-Compounds ::= { { id { id cid 5920 }, 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 { i, i, i, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 18, 18, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 15, 16, 21, 14, 18, 17, 34, 17, 23, 35, 10, 29, 30, 10, 11, 24, 25, 17, 26, 12, 13, 16, 27, 15, 28, 15, 16, 19, 20, 21, 31, 22, 32, 23, 23, 33 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 8, top 9, bottom 17, below 26, 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 }, conformers { { x { { 3791, 10, -4 }, { 9319, 10, -4 }, { 22185, 10, -4 }, { 17007, 10, -4 }, { -29055, 10, -4 }, { -51091, 10, -4 }, { 52573, 10, -4 }, { -53843, 10, -4 }, { -37935, 10, -4 }, { -40739, 10, -4 }, { -23229, 10, -4 }, { -15544, 10, -4 }, { -17732, 10, -4 }, { 3719, 10, -4 }, { -4161, 10, -4 }, { -1974, 10, -4 }, { -41111, 10, -4 }, { 25836, 10, -4 }, { 2093, 10, -3 }, { 39384, 10, -4 }, { 29844, 10, -4 }, { 48297, 10, -4 }, { 43528, 10, -4 }, { -43497, 10, -4 }, { -41581, 10, -4 }, { -33314, 10, -4 }, { -20107, 10, -4 }, { -2399, 10, -3 }, { -53935, 10, -4 }, { -60973, 10, -4 }, { 10396, 10, -4 }, { 43109, 10, -4 }, { 58928, 10, -4 }, { -29405, 10, -4 }, { 61524, 10, -4 } }, y { { -695, 10, -3 }, { -25718, 10, -4 }, { 32966, 10, -4 }, { -18219, 10, -4 }, { 21893, 10, -4 }, { 18808, 10, -4 }, { 22728, 10, -4 }, { 6531, 10, -4 }, { -829, 10, -3 }, { 5999, 10, -4 }, { -10942, 10, -4 }, { -15848, 10, -4 }, { -8416, 10, -4 }, { -15809, 10, -4 }, { -10869, 10, -4 }, { -18299, 10, -4 }, { 15995, 10, -4 }, { -7883, 10, -4 }, { 4281, 10, -4 }, { -9944, 10, -4 }, { 14703, 10, -4 }, { 479, 10, -4 }, { 12803, 10, -4 }, { -10399, 10, -4 }, { -1563, 10, -3 }, { 9322, 10, -4 }, { -17717, 10, -4 }, { -4592, 10, -4 }, { 296, 10, -4 }, { 295, 10, -3 }, { 6259, 10, -4 }, { -19533, 10, -4 }, { -1163, 10, -4 }, { 28424, 10, -4 }, { 19447, 10, -4 } }, z { { -32651, 10, -4 }, { 25158, 10, -4 }, { 10804, 10, -4 }, { -5358, 10, -4 }, { -551, 10, -3 }, { -9922, 10, -4 }, { 4569, 10, -4 }, { 14466, 10, -4 }, { 3119, 10, -4 }, { 8024, 10, -4 }, { 852, 10, -4 }, { 11278, 10, -4 }, { -11606, 10, -4 }, { -3305, 10, -4 }, { -137, 10, -2 }, { 9183, 10, -4 }, { -3408, 10, -4 }, { -2841, 10, -4 }, { 1587, 10, -4 }, { -4804, 10, -4 }, { 4128, 10, -4 }, { -2264, 10, -4 }, { 2202, 10, -4 }, { -6119, 10, -4 }, { 10441, 10, -4 }, { 15371, 10, -4 }, { 20967, 10, -4 }, { -1963, 10, -3 }, { 22533, 10, -4 }, { 8114, 10, -4 }, { 3234, 10, -4 }, { -828, 10, -3 }, { -3814, 10, -4 }, { -12822, 10, -4 }, { 2645, 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 "0000172000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 666692, 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 { 60953, 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 { "10165383 225 17749393624809380926", "11552529 35 17244986287598891530", "11595378 159 17095234796338566813", "12539773 59 14530477010704502257", "12596602 18 15647346272271748485", "12633257 1 17532924112005483456", "12892183 10 17749393616224727555", "13103583 49 14490481859201950285", "13140716 1 16589738831205930867", "13402501 40 18409729556058928761", "13544653 18 11025797595893376203", "13583140 156 18341622533185480839", "13878862 14 17390199578684911413", "13965767 371 17313653854805971155", "14178342 30 17313116267093947371", "14466204 15 18410002231158885696", "14739800 52 18261660481314343913", "15163728 17 17559979704029666229", "15209294 21 18040155093723544127", "15238133 3 18334857251773263144", "15295992 7 18335988674380268890", "15475509 84 17393591498340581240", "17980427 26 18335967710819541886", "193927 3 8214141884477216497", "19930381 70 16540721743444751722", "20511986 3 17345739902956515698", "20723712 36 16950575367002117830", "20739085 24 16733551485695425458", "20832881 197 18117560635405605138", "21033648 29 17967253074839763317", "21475661 188 18409162233744105296", "21860390 5 18130515153890595956", "23227448 37 18342174513876181207", "23419403 2 15377083346358220342", "23559900 14 18200319801527966214", "2838139 119 18201716223922609109", "3524813 1 18336543824594316197", "392239 28 18115318898604719275", "469060 322 16038016270362566866", "5081480 168 16626901014038221605", "5895379 119 17626381221127956736", "633830 44 18334851736518530798", "6442390 28 17894918425098825690", "7288768 16 17901372713141368712", "81228 2 16810098669662863778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48068, 10, -2 }, { 982, 10, -2 }, { 326, 10, -2 }, { 229, 10, -2 }, { 363, 10, -2 }, { 175, 10, -2 }, { 13, 10, -1 }, { 746, 10, -2 }, { -155, 10, -2 }, { -106, 10, -2 }, { -175, 10, -2 }, { 18, 10, -2 }, { -135, 10, -2 }, { 94, 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 { 961671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 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, 10, 35, 37, 11, 9, 34, 3, 17, 36, 13, 32, 29, 16, 25, 30, 21, 8, 7, 23, 22, 24, 4, 33, 19, 5, 20, 15, 27, 18, 31, 28, 2, 6, 14, 12, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.33", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.08", "17 0.66", "18 0.08", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "27 0.15", "28 0.15", "29 0.36", "3 -0.08", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "35 0.45", "4 -0.17", "5 -0.65", "6 -0.57", "7 -0.53", "8 -0.99", "9 0.14" } }, { 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 { 5, 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 { "12", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 5 6 17 anion", "6 11 12 13 14 15 16 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }