PC-Compounds ::= { { id { id cid 70041360 }, 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 }, element { 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 11, 5, 9, 13, 20, 22, 5, 6, 7, 11, 8, 23, 24, 9, 12, 10, 25, 26, 14, 11, 15, 27, 28, 29, 16, 30, 17, 31, 18, 32, 17, 33, 34, 19, 20, 21, 35, 36, 22, 37, 38 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 11, right 15, rtop 18, rbottom 32, parity any, 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 }, conformers { { x { { -3079, 10, -4 }, { -27485, 10, -4 }, { 55907, 10, -4 }, { -13054, 10, -4 }, { -14021, 10, -4 }, { 12, 10, -4 }, { -26122, 10, -4 }, { 10895, 10, -4 }, { -34862, 10, -4 }, { 10835, 10, -4 }, { -2475, 10, -4 }, { -29723, 10, -4 }, { -33624, 10, -4 }, { -49082, 10, -4 }, { 2196, 10, -3 }, { -47024, 10, -4 }, { -54918, 10, -4 }, { 3567, 10, -3 }, { 414, 10, -2 }, { 43274, 10, -4 }, { 54375, 10, -4 }, { 61142, 10, -4 }, { 278, 10, -3 }, { -736, 10, -4 }, { 20527, 10, -4 }, { 9153, 10, -4 }, { -31103, 10, -4 }, { -38996, 10, -4 }, { -2193, 10, -3 }, { -27386, 10, -4 }, { -55138, 10, -4 }, { 21447, 10, -4 }, { -52127, 10, -4 }, { -6572, 10, -3 }, { 35873, 10, -4 }, { 39376, 10, -4 }, { 59042, 10, -4 }, { 71285, 10, -4 } }, y { { 23137, 10, -4 }, { 5366, 10, -4 }, { 2119, 10, -4 }, { -11767, 10, -4 }, { 2081, 10, -4 }, { -18922, 10, -4 }, { -17127, 10, -4 }, { -10152, 10, -4 }, { -6492, 10, -4 }, { 3961, 10, -4 }, { 10939, 10, -4 }, { -31454, 10, -4 }, { 17939, 10, -4 }, { -5496, 10, -4 }, { 10522, 10, -4 }, { 18798, 10, -4 }, { 6625, 10, -4 }, { 5237, 10, -4 }, { -1427, 10, -4 }, { 6736, 10, -4 }, { -632, 10, -3 }, { -4305, 10, -4 }, { -21407, 10, -4 }, { -28328, 10, -4 }, { -15185, 10, -4 }, { -9575, 10, -4 }, { -34872, 10, -4 }, { -33342, 10, -4 }, { -37604, 10, -4 }, { 26775, 10, -4 }, { -14495, 10, -4 }, { 20653, 10, -4 }, { 28352, 10, -4 }, { 7594, 10, -4 }, { -2881, 10, -4 }, { 11841, 10, -4 }, { -11548, 10, -4 }, { -7928, 10, -4 } }, z { { -1448, 10, -4 }, { -189, 10, -4 }, { 11289, 10, -4 }, { 211, 10, -4 }, { -56, 10, -4 }, { 281, 10, -4 }, { 242, 10, -4 }, { 6635, 10, -4 }, { -4, 10, -4 }, { 1217, 10, -4 }, { -236, 10, -4 }, { 449, 10, -4 }, { -419, 10, -4 }, { -102, 10, -4 }, { -234, 10, -3 }, { -5, 10, -2 }, { -343, 10, -4 }, { -1565, 10, -4 }, { -12339, 10, -4 }, { 9921, 10, -4 }, { -11314, 10, -4 }, { 608, 10, -4 }, { -1004, 10, -3 }, { 5852, 10, -4 }, { 5317, 10, -4 }, { 17467, 10, -4 }, { 10758, 10, -4 }, { -5056, 10, -4 }, { -4166, 10, -4 }, { -513, 10, -4 }, { 34, 10, -4 }, { -6264, 10, -4 }, { -67, 10, -3 }, { -413, 10, -4 }, { -21586, 10, -4 }, { 1868, 10, -3 }, { -19583, 10, -4 }, { 1916, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CBF1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556228, 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 { 35705, 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 { "10062212 137 18187080693322340642", "10411042 1 17977666747383890603", "11405975 8 18411419557107195072", "11524674 6 17489866029549482934", "11578080 2 13541371288722902193", "11646440 116 18272943721405282481", "11796584 16 18341897385892151342", "12011746 2 18409162208696689533", "12236239 1 17676206875184226868", "12390115 104 18199476467888338057", "12403814 3 17313099731479770421", "12616971 3 17022900164462637662", "12838862 33 18337654344819409749", "13140716 1 18337670944219091033", "13533116 47 13829857873017378828", "13544592 145 18201725037696257734", "13583140 156 15840979091891130830", "13675066 3 18131069385249926458", "13760787 5 16660361506771400974", "13862211 1 18408600379080918131", "14386348 63 18131637781353774142", "14573314 32 18131072610649183004", "14790565 3 18194124019065926217", "15042514 8 18265057023721517811", "15099037 51 18410295813020603940", "15131766 46 15865781926698527215", "15183329 4 18409169887539077926", "15196674 1 18337673134694168060", "15788980 27 18261114088470222256", "1601671 61 18335137566233136436", "17492 89 18049445038917331159", "17804303 29 18339363066991763625", "17844677 252 18338523044361003136", "1813 80 17022905623281766382", "19141452 34 18060137682191602174", "19489759 90 18273495663199047121", "200 152 16128658526717637128", "20645477 70 16773804662791884324", "21065201 7 18411695517551489666", "21267235 1 18336553802230222963", "21279426 13 18197782094003344620", "2215653 11 18060424586497325654", "22182313 1 18128560248081503623", "23175994 123 17346885567221433177", "23402539 116 18343014506115175292", "23536379 177 16271928186004135361", "23557571 272 18271536337662353254", "23559900 14 18272089422624885296", "3004659 81 18261117374832490452", "335352 9 18409730681867322757", "3545911 37 18412265021276825203", "4015057 19 17560220535979235929", "4073 2 18188493592435962482", "4214541 1 18411138047501603509", "5104073 3 18338801246324689072", "5385378 56 18267593407630191483", "542803 24 17240204326597757220", "559249 180 18335136470990134762", "59755656 215 18340491063022241958", "59755656 520 16805044021172198675", "6138700 20 18337676309002417822", "633830 44 17531532082945022782", "67856867 119 18189619530887208660", "7226269 152 18273497849226988713", "9709674 26 18122065561728859810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43692, 10, -2 }, { 1339, 10, -2 }, { 224, 10, -2 }, { 85, 10, -2 }, { 1045, 10, -2 }, { 86, 10, -2 }, { 3, 10, -2 }, { -115, 10, -2 }, { 37, 10, -2 }, { -296, 10, -2 }, { 0, 10, 0 }, { 11, 10, -1 }, { 2, 10, -2 }, { 4, 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 { 974487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2311, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 2, 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 { "31", "1 -0.57", "10 -0.12", "11 0.64", "12 0.18", "13 -0.18", "14 -0.11", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.03", "19 -0.15", "2 0.33", "20 0.16", "21 -0.15", "22 0.16", "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", "4 -0.18", "5 -0.24", "6 0.18", "7 -0.18", "8 0.14", "9 -0.2" } }, { 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 { 14, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "5 2 4 5 7 9 rings", "6 2 9 13 14 16 17 rings", "6 3 18 19 20 21 22 rings", "6 4 5 6 8 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }