PC-Compounds ::= { { id { id cid 22714308 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 6, 23, 20, 25, 15, 10, 15, 9, 19, 14, 32, 14, 23, 9, 10, 11, 13, 16, 12, 26, 14, 15, 17, 18, 19, 27, 20, 28, 21, 29, 30, 22, 22, 31, 33, 24, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 15, right 14, rtop 6, rbottom 7, parity same, 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 { { 45881, 10, -4 }, { -28934, 10, -4 }, { 3681, 10, -3 }, { 15824, 10, -4 }, { -25806, 10, -4 }, { 40999, 10, -4 }, { 23104, 10, -4 }, { -3521, 10, -4 }, { -184, 10, -2 }, { 3131, 10, -4 }, { 4763, 10, -4 }, { 19055, 10, -4 }, { -25115, 10, -4 }, { 27476, 10, -4 }, { 24794, 10, -4 }, { -6333, 10, -4 }, { -23831, 10, -4 }, { -32753, 10, -4 }, { -19453, 10, -4 }, { -30185, 10, -4 }, { -39108, 10, -4 }, { -37824, 10, -4 }, { 34353, 10, -4 }, { 36054, 10, -4 }, { -20978, 10, -4 }, { 952, 10, -4 }, { -2368, 10, -4 }, { -17943, 10, -4 }, { -3381, 10, -3 }, { -26123, 10, -4 }, { -45048, 10, -4 }, { 46855, 10, -4 }, { -42795, 10, -4 }, { 40574, 10, -4 }, { 26345, 10, -4 }, { 42502, 10, -4 }, { -21035, 10, -4 }, { -1054, 10, -3 }, { -253, 10, -2 } }, y { { -17338, 10, -4 }, { -30943, 10, -4 }, { 20415, 10, -4 }, { 29373, 10, -4 }, { 24694, 10, -4 }, { -454, 10, -3 }, { -17706, 10, -4 }, { 14351, 10, -4 }, { 14025, 10, -4 }, { 27396, 10, -4 }, { 3926, 10, -4 }, { 5439, 10, -4 }, { 1032, 10, -4 }, { -4915, 10, -4 }, { 18916, 10, -4 }, { 38804, 10, -4 }, { -8929, 10, -4 }, { -1298, 10, -4 }, { 36693, 10, -4 }, { -21221, 10, -4 }, { -1359, 10, -3 }, { -23552, 10, -4 }, { -24316, 10, -4 }, { -38821, 10, -4 }, { -27894, 10, -4 }, { -5969, 10, -4 }, { 48766, 10, -4 }, { -6562, 10, -4 }, { 6364, 10, -4 }, { 45261, 10, -4 }, { -15409, 10, -4 }, { 3263, 10, -4 }, { -33108, 10, -4 }, { -43536, 10, -4 }, { -43461, 10, -4 }, { -40307, 10, -4 }, { -36761, 10, -4 }, { -26005, 10, -4 }, { -19697, 10, -4 } }, z { { 1986, 10, -4 }, { -13835, 10, -4 }, { -5096, 10, -4 }, { -3571, 10, -4 }, { 1255, 10, -4 }, { 2, 10, -2 }, { 4305, 10, -4 }, { 366, 10, -4 }, { 1676, 10, -4 }, { -202, 10, -3 }, { 1594, 10, -4 }, { 146, 10, -4 }, { 3529, 10, -4 }, { 1474, 10, -4 }, { -3089, 10, -4 }, { -2422, 10, -4 }, { -615, 10, -3 }, { 14967, 10, -4 }, { -751, 10, -4 }, { -4392, 10, -4 }, { 16722, 10, -4 }, { 7044, 10, -4 }, { 4423, 10, -4 }, { 692, 10, -3 }, { -2528, 10, -3 }, { 3836, 10, -4 }, { -4006, 10, -4 }, { -14952, 10, -4 }, { 22604, 10, -4 }, { -104, 10, -3 }, { 25631, 10, -4 }, { -2327, 10, -4 }, { 8469, 10, -4 }, { -1843, 10, -4 }, { 8851, 10, -4 }, { 1562, 10, -3 }, { -31705, 10, -4 }, { -22545, 10, -4 }, { -31119, 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 "015A97C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1058525, 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 { 50829, 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 18265618680404122450", "10622 236 17700397359488815791", "11524674 6 17051586190787853870", "11552529 35 18131346393202225882", "11578080 2 17845635049898844201", "12107183 9 18338818736407172363", "12156800 1 7912504179738015993", "12403259 327 16415485973519982363", "12422481 6 18053128145920878075", "12539773 59 17988658435950350547", "12553582 1 18266178516200091179", "12633257 1 17203339930906967683", "13004483 165 18411973668307720563", "13140716 1 18338524031882033329", "13402501 40 16902713342641561198", "138480 1 15094513569503219449", "13911987 19 17538296420023793740", "14725015 67 16392116588000125075", "14790565 3 17687484758860974157", "14844126 61 18193263109961778402", "14863182 85 18045513168631236812", "15042514 8 18191313671798703225", "15537594 2 18196390318467474815", "16719943 64 17183060241912454706", "17492 89 18334862671383992866", "19591789 44 17327470623047749360", "19930381 70 18190468361952568139", "20028762 73 17982443794736163877", "20291156 8 18409733971179177562", "20775438 99 17620139539111158421", "21315759 227 17603588547222605570", "221490 88 18334021570953193976", "2255824 54 17688315998436172909", "23419403 2 14071817616821929881", "23559900 14 18335978680081626136", "23598288 3 18410579448550390101", "23728640 28 18052528885892104779", "3084891 72 17473818429582347560", "352729 6 18124322597145154269", "3737641 26 18337407027142026048", "46194498 28 17099451612889463703", "463206 1 18120659286214762874", "5309563 4 18263936603549457931", "5364581 5 18195500655627964490", "7097593 13 18270127953735811179", "86090 222 16735537427503118187", "9709674 26 18123188996324416038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47696, 10, -2 }, { 793, 10, -2 }, { 54, 10, -1 }, { 126, 10, -2 }, { 449, 10, -2 }, { 121, 10, -2 }, { -48, 10, -2 }, { -688, 10, -2 }, { 165, 10, -2 }, { 1, 10, -1 }, { -96, 10, -2 }, { -147, 10, -2 }, { -131, 10, -2 }, { -145, 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 { 1063396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2519, 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, 5, 8, 6, 7, 4, 3, 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 { "33", "1 -0.13", "10 0.42", "11 -0.15", "12 0.01", "13 0.09", "14 0.27", "15 0.77", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.02", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.54", "24 0.06", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "4 -0.66", "5 -0.62", "6 -0.52", "7 -0.62", "8 0.03", "9 0.35" } }, { 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 { 24, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 1 6 7 14 23 rings", "6 13 17 18 20 21 22 rings", "6 4 8 10 11 12 15 rings", "6 5 8 9 10 16 19 rings" } } }, count { heavy-atom 25, 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 4 } } }