PC-Compounds ::= { { id { id cid 63257464 }, 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 }, element { f, f, o, n, n, 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, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 15, 19, 9, 8, 9, 22, 10, 30, 31, 7, 9, 20, 21, 11, 12, 10, 13, 14, 16, 23, 17, 24, 15, 25, 18, 26, 18, 19, 27, 19, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 41932, 10, -4 }, { -58967, 10, -4 }, { -208, 10, -4 }, { 9718, 10, -4 }, { 28553, 10, -4 }, { -12805, 10, -4 }, { -25054, 10, -4 }, { 22592, 10, -4 }, { -474, 10, -4 }, { 31801, 10, -4 }, { -27923, 10, -4 }, { -33643, 10, -4 }, { 26009, 10, -4 }, { 44431, 10, -4 }, { 38638, 10, -4 }, { -39379, 10, -4 }, { -451, 10, -2 }, { 47848, 10, -4 }, { -47968, 10, -4 }, { -10942, 10, -4 }, { -14491, 10, -4 }, { 7807, 10, -4 }, { -21297, 10, -4 }, { -31515, 10, -4 }, { 1951, 10, -3 }, { 51706, 10, -4 }, { -41613, 10, -4 }, { -51787, 10, -4 }, { 5768, 10, -3 }, { 35429, 10, -4 }, { 1955, 10, -3 } }, y { { 26059, 10, -4 }, { 3968, 10, -4 }, { 14123, 10, -4 }, { -6929, 10, -4 }, { -27329, 10, -4 }, { -5736, 10, -4 }, { -3161, 10, -4 }, { -3685, 10, -4 }, { 1865, 10, -4 }, { -1367, 10, -3 }, { -11188, 10, -4 }, { 7273, 10, -4 }, { 9736, 10, -4 }, { -10232, 10, -4 }, { 13173, 10, -4 }, { -8783, 10, -4 }, { 9678, 10, -4 }, { 3188, 10, -4 }, { 165, 10, -3 }, { -16537, 10, -4 }, { -2758, 10, -4 }, { -16845, 10, -4 }, { -19333, 10, -4 }, { 13613, 10, -4 }, { 18075, 10, -4 }, { -1791, 10, -3 }, { -15027, 10, -4 }, { 17803, 10, -4 }, { 5869, 10, -4 }, { -34363, 10, -4 }, { -30281, 10, -4 } }, z { { 6188, 10, -4 }, { 15396, 10, -4 }, { -9892, 10, -4 }, { -6775, 10, -4 }, { -298, 10, -4 }, { -15161, 10, -4 }, { -7055, 10, -4 }, { -1874, 10, -4 }, { -10343, 10, -4 }, { 1297, 10, -4 }, { 3986, 10, -4 }, { -10511, 10, -4 }, { -218, 10, -4 }, { 612, 10, -3 }, { 4607, 10, -4 }, { 1157, 10, -3 }, { -2928, 10, -4 }, { 7776, 10, -4 }, { 8113, 10, -4 }, { -15615, 10, -4 }, { -25596, 10, -4 }, { -7732, 10, -4 }, { 6791, 10, -4 }, { -19078, 10, -4 }, { -2418, 10, -4 }, { 863, 10, -3 }, { 2017, 10, -3 }, { -5612, 10, -4 }, { 1153, 10, -3 }, { 2079, 10, -4 }, { -376, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C53B7800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601784, 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 { 30449, 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 { "10354089 29 18201720656539419890", "10498660 4 14045742612411256971", "10670039 82 15482129214064591080", "10912923 1 17846207874018442951", "11045977 3 18259701190037180154", "11046707 91 15357696392633441975", "11089746 13 16845561037656495320", "11370993 144 18336827472913720741", "11552529 35 18200308969562234927", "12107183 9 17695632853186890603", "12236239 1 17346593080333644998", "12507560 40 18334575716070833621", "12596602 18 18060422443071638339", "12633257 1 18338784668094129058", "12670546 177 9079111155167525433", "12892183 10 18408891728630430573", "13583140 156 18271519905465696455", "13675066 3 18114179718273751685", "1420 369 14345786145607237904", "14251764 75 17537732366739076892", "14252887 29 18113336392844840526", "14341114 176 18335141981586175740", "14386348 63 17821730507152935210", "14445660 50 18201995573011632958", "14790565 3 17902797701992453052", "15188451 53 17240766237649375099", "15238133 3 17060617794024833810", "15475509 84 18129097806372842144", "16126227 98 17467361449460967772", "17349148 13 12973877079429411984", "1813 80 15864077563421683639", "18785283 64 17533223196032253404", "19784866 170 18335137622378909012", "204376 136 17703791422896876271", "20645477 70 18269539581750048934", "21065199 12 18334295362022415253", "21503847 285 18059862770504914764", "21637258 2 14779552339905137185", "23402539 116 12324233936644850534", "23503953 91 18131059446601060718", "23559900 14 17895478025056656678", "26918003 58 18187076239483309708", "3004659 81 12251899300025684352", "312425 54 18114474383633170539", "341906 21 15626216918486483051", "351380 3 14345794941842515961", "4028521 119 13183021804819687179", "4259306 186 11746935408490037521", "5104073 3 18268978938436626162", "542803 24 17346878948887689679", "57724786 102 17988372502517673545", "5924683 9 18337670940472912099", "602551 16 16660364796479077170", "633830 44 17632580456790499942", "8272917 22 18060422374394398542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36063, 10, -2 }, { 1236, 10, -2 }, { 183, 10, -2 }, { 123, 10, -2 }, { 441, 10, -2 }, { 9, 10, -2 }, { -2, 10, -2 }, { -154, 10, -2 }, { 561, 10, -2 }, { -234, 10, -2 }, { 14, 10, -2 }, { 117, 10, -2 }, { -3, 10, -2 }, { 74, 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 { 774081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1987, 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 { 2, 8, 17, 24, 26, 30, 35, 29, 38, 36, 27, 39, 19, 14, 10, 22, 33, 3, 28, 34, 18, 4, 1, 31, 13, 32, 12, 11, 20, 5, 40, 7, 6, 9, 15, 23, 16, 37, 25, 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 { "29", "1 -0.19", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "31 0.4", "4 -0.55", "5 -0.9", "6 0.2", "7 -0.14", "8 0.12", "9 0.57" } }, { 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 { 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 7 11 12 16 17 19 rings", "6 8 10 13 14 15 18 rings" } } }, count { heavy-atom 19, 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 3 } } }