PC-Compounds ::= { { id { id cid 22319026 }, 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, 42, 43 }, element { o, n, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 7, 7, 10, 11, 12, 25, 13, 39, 40, 7, 8, 9, 9, 10, 12, 13, 14, 27, 28, 15, 16, 19, 17, 18, 29, 21, 30, 22, 31, 20, 32, 20, 33, 24, 34, 35, 23, 36, 23, 37, 38, 26, 41, 26, 42, 43 }, order { double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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, 42, 43 }, conformers { { x { { 1205, 10, -3 }, { -8606, 10, -4 }, { -24207, 10, -4 }, { 2872, 10, -3 }, { 12963, 10, -4 }, { -8384, 10, -4 }, { 5505, 10, -4 }, { 27703, 10, -4 }, { 6053, 10, -4 }, { -14981, 10, -4 }, { -16387, 10, -4 }, { -16157, 10, -4 }, { 35091, 10, -4 }, { 34251, 10, -4 }, { -29245, 10, -4 }, { -1101, 10, -3 }, { 49028, 10, -4 }, { 48188, 10, -4 }, { -14931, 10, -4 }, { 55576, 10, -4 }, { -36727, 10, -4 }, { -18492, 10, -4 }, { -31351, 10, -4 }, { -22449, 10, -4 }, { -31358, 10, -4 }, { -30844, 10, -4 }, { 11205, 10, -4 }, { -25801, 10, -4 }, { 2865, 10, -3 }, { -33687, 10, -4 }, { -1318, 10, -4 }, { 54914, 10, -4 }, { 53288, 10, -4 }, { -8393, 10, -4 }, { 66427, 10, -4 }, { -4671, 10, -3 }, { -14365, 10, -4 }, { -37182, 10, -4 }, { 34307, 10, -4 }, { 18645, 10, -4 }, { -21775, 10, -4 }, { -37751, 10, -4 }, { -36798, 10, -4 } }, y { { 22348, 10, -4 }, { 11332, 10, -4 }, { -26759, 10, -4 }, { -473, 10, -4 }, { -105, 10, -3 }, { -12767, 10, -4 }, { 12046, 10, -4 }, { -1384, 10, -4 }, { -12533, 10, -4 }, { -1068, 10, -4 }, { 23568, 10, -4 }, { -25304, 10, -4 }, { -1102, 10, -4 }, { -1995, 10, -4 }, { 23804, 10, -4 }, { 35102, 10, -4 }, { -143, 10, -3 }, { -2324, 10, -4 }, { -34712, 10, -4 }, { -204, 10, -3 }, { 35572, 10, -4 }, { 4687, 10, -3 }, { 47105, 10, -4 }, { -46365, 10, -4 }, { -38214, 10, -4 }, { -48227, 10, -4 }, { -22101, 10, -4 }, { -1007, 10, -4 }, { -221, 10, -3 }, { 15184, 10, -4 }, { 35268, 10, -4 }, { -1213, 10, -4 }, { -2796, 10, -4 }, { -33203, 10, -4 }, { -2294, 10, -4 }, { 35783, 10, -4 }, { 55817, 10, -4 }, { 56264, 10, -4 }, { -285, 10, -4 }, { -171, 10, -4 }, { -53978, 10, -4 }, { -39179, 10, -4 }, { -5723, 10, -3 } }, z { { -3757, 10, -4 }, { -1014, 10, -4 }, { 10573, 10, -4 }, { 22708, 10, -4 }, { -1625, 10, -4 }, { -812, 10, -4 }, { -2046, 10, -4 }, { -1719, 10, -4 }, { -1144, 10, -4 }, { -631, 10, -4 }, { -681, 10, -4 }, { -191, 10, -4 }, { 10109, 10, -4 }, { -1402, 10, -3 }, { -6082, 10, -4 }, { 503, 10, -3 }, { 9635, 10, -4 }, { -14494, 10, -4 }, { -10289, 10, -4 }, { -2666, 10, -4 }, { -5767, 10, -4 }, { 5343, 10, -4 }, { -55, 10, -4 }, { -9275, 10, -4 }, { 11216, 10, -4 }, { 1653, 10, -4 }, { -796, 10, -4 }, { 164, 10, -4 }, { -23339, 10, -4 }, { -10968, 10, -4 }, { 9907, 10, -4 }, { 18772, 10, -4 }, { -24072, 10, -4 }, { -18818, 10, -4 }, { -3037, 10, -4 }, { -10043, 10, -4 }, { 9914, 10, -4 }, { 202, 10, -4 }, { 3114, 10, -3 }, { 2343, 10, -3 }, { -16988, 10, -4 }, { 1993, 10, -3 }, { 265, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01548FB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1106744, 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 { 40597, 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 { "10074138 170 18194090007235422360", "10411042 1 18122345945652541166", "10815517 723 18272661177561826971", "11056379 131 18338528516534473302", "12160290 23 18262216868499681831", "12293681 4 18339350959642610503", "12549972 3 17917130716681107930", "12553582 1 18121218937834306486", "12788726 201 18260828223963524307", "13052359 8 18336826403160915381", "13140716 1 18265613363002241723", "13690498 29 18198363903976093958", "13757389 114 18263661584261852596", "138480 1 16537078412939910013", "13955234 65 17330843413816369649", "14251757 5 18410299115945309301", "14790565 3 18050289159231871796", "15042514 8 18410018762092491947", "15230672 131 18049454643609554430", "15324884 4 17775563144444163260", "15664445 248 17403185184228254724", "15927050 60 18195243313266270430", "16087824 20 18410578397322677743", "17539 30 18340203085032392063", "1813 80 18053107516676671782", "19427546 20 18335994142248306572", "20101258 96 18266748071918669970", "20505436 4 17750810844037304728", "20587220 46 14826508306307589165", "20642791 268 17408250617138187563", "20739085 24 17836946850496701539", "21033648 29 18199461065750882912", "21120745 212 18191885610918273564", "21796203 349 17469921086222056122", "2255824 54 16827000473762254335", "23366157 5 17184752935842262431", "23569917 315 18121494644822731167", "23598288 3 18115609109170219972", "23929065 36 18267847510864324592", "249999 5 17474392370694709105", "3091708 16 9129629316385491041", "4409770 3 18408606950797625503", "458136 41 17691697679353955441", "59025328 239 17052424430806402447", "59755656 520 18194114115103307676", "6058803 2 18186241728297643486", "6442390 28 18123753058521782476", "6673363 416 17905625633694692876", "6691757 9 18196357148988955706", "6700243 42 17768853971593690700", "77188 2 17978512258312059183", "7970288 3 18120936363742022842", "79837 15 18266462010048801545", "9658208 31 18270399374199408624", "9841814 1 17686325873620577178", "9981440 41 18120656821098824801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51426, 10, -2 }, { 845, 10, -2 }, { 752, 10, -2 }, { 122, 10, -2 }, { 1243, 10, -2 }, { 447, 10, -2 }, { -25, 10, -2 }, { -361, 10, -2 }, { 31, 10, -2 }, { -1537, 10, -2 }, { -13, 10, -2 }, { 99, 10, -2 }, { 37, 10, -2 }, { 57, 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 { 1143722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2716, 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, 16, 14, 30, 26, 4, 27, 12, 22, 13, 25, 5, 29, 21, 9, 10, 20, 15, 28, 7, 24, 2, 18, 23, 17, 11, 8, 19, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.04", "11 0.12", "12 0.34", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.9", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "5 -0.01", "6 -0.03", "7 0.62", "8 0.03", "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 { 3, 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 3 acceptor", "1 4 cation", "1 4 donor", "6 11 15 16 21 22 23 rings", "6 2 5 6 7 9 10 rings", "6 3 12 19 24 25 26 rings", "6 8 13 14 17 18 20 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 1 } } }