PC-Compounds ::= { { id { id cid 3032857 }, 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 }, element { i, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13 }, aid2 { 5, 11, 23, 11, 14, 24, 7, 20, 7, 8, 15, 16, 11, 17, 9, 10, 12, 18, 13, 19, 14, 21, 14, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 11, below 17, 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 }, conformers { { x { { 44099, 10, -4 }, { 14475, 10, -4 }, { 29974, 10, -4 }, { -45569, 10, -4 }, { 29939, 10, -4 }, { 709, 10, -3 }, { 17706, 10, -4 }, { -6941, 10, -4 }, { -12312, 10, -4 }, { -14359, 10, -4 }, { 21476, 10, -4 }, { -25332, 10, -4 }, { -27379, 10, -4 }, { -32866, 10, -4 }, { 7531, 10, -4 }, { 9195, 10, -4 }, { 14018, 10, -4 }, { -655, 10, -3 }, { -10176, 10, -4 }, { 33419, 10, -4 }, { -29491, 10, -4 }, { -33195, 10, -4 }, { 17019, 10, -4 }, { -47727, 10, -4 } }, y { { -105, 10, -2 }, { 16683, 10, -4 }, { 15532, 10, -4 }, { 312, 10, -3 }, { -11948, 10, -4 }, { -7099, 10, -4 }, { -4631, 10, -4 }, { -4377, 10, -4 }, { 8341, 10, -4 }, { -14615, 10, -4 }, { 1007, 10, -3 }, { 10865, 10, -4 }, { -12091, 10, -4 }, { 651, 10, -4 }, { -17555, 10, -4 }, { -1105, 10, -4 }, { -8016, 10, -4 }, { 16369, 10, -4 }, { -24568, 10, -4 }, { -8939, 10, -4 }, { 20833, 10, -4 }, { -20087, 10, -4 }, { 26143, 10, -4 }, { 12435, 10, -4 } }, z { { -10696, 10, -4 }, { -10585, 10, -4 }, { 5925, 10, -4 }, { -6904, 10, -4 }, { 3158, 10, -4 }, { 1058, 10, -3 }, { -238, 10, -4 }, { 5918, 10, -4 }, { 7419, 10, -4 }, { 17, 10, -3 }, { -999, 10, -4 }, { 3097, 10, -4 }, { -4153, 10, -4 }, { -269, 10, -3 }, { 1395, 10, -3 }, { 19545, 10, -4 }, { -1001, 10, -3 }, { 11931, 10, -4 }, { -1043, 10, -4 }, { 12258, 10, -4 }, { 4298, 10, -4 }, { -8659, 10, -4 }, { -11097, 10, -4 }, { -5119, 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 "002E471900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 30659, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25431, 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 { "10465860 71 18269852951438566998", "11031198 65 16588023485238477650", "12932764 1 17313092051751359675", "13571099 22 18413390947027253152", "14115302 16 17989486324897254495", "14250199 8 18335709372388055716", "14350558 41 17131839729087287494", "14911166 2 18334018259264630046", "14993402 34 18335141947120890446", "15536298 74 18341611538205749048", "15775835 57 17894632539100641239", "16945 1 18340491049599081403", "17834072 8 18410290277187372909", "18186145 218 18260261958400598063", "200 152 17418374675093055767", "20279233 1 13686299050050754225", "20645476 183 18334851710849135559", "20645477 70 18202002139995691886", "20653085 51 17968099754490341867", "20671657 53 18059304167000316350", "21119208 17 18411982442472440071", "23402539 116 17774720844684260945", "23402655 69 18335984190160091940", "23557571 272 18198337562134590963", "23559900 14 18131346436653006640", "25 1 17531248327024413930", "26918003 58 12319729259376152079", "2748010 2 18190472734154960858", "3060560 45 18411134706450051414", "57812782 119 18060137630810015902", "58051976 100 18413951685115209119", "7364860 26 18202282541647036968", "74978 22 18186809114156021290", "81228 2 14691755145798701779", "93112 12 18413109467703055102", "9709674 26 18268992153618550078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27746, 10, -2 }, { 784, 10, -2 }, { 164, 10, -2 }, { 102, 10, -2 }, { 134, 10, -2 }, { 25, 10, -2 }, { -5, 10, -2 }, { -134, 10, -2 }, { -27, 10, -1 }, { 62, 10, -2 }, { -1, 10, -1 }, { 32, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 551298, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1676, 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, 10, 6, 23, 14, 24, 22, 13, 5, 15, 8, 4, 19, 3, 17, 25, 20, 12, 9, 2, 11, 7, 16, 18, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 0.04", "10 -0.15", "11 0.66", "12 -0.15", "13 -0.15", "14 0.08", "18 0.15", "19 0.15", "2 -0.65", "20 0.36", "21 0.15", "22 0.15", "23 0.5", "24 0.45", "3 -0.57", "4 -0.53", "5 -0.68", "6 0.14", "7 0.33", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 2 3 11 anion", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 14, 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 2 } } }