PC-Compounds ::= { { id { id cid 12017578 }, 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 }, element { o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 10, 16, 8, 9, 22, 7, 14, 15, 5, 6, 9, 7, 17, 18, 8, 10, 19, 20, 11, 21, 12, 13, 23, 13, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -1346, 10, -4 }, { -16602, 10, -4 }, { 37477, 10, -4 }, { 105, 10, -3 }, { 14784, 10, -4 }, { -9963, 10, -4 }, { 23902, 10, -4 }, { -20912, 10, -4 }, { -3345, 10, -4 }, { -11673, 10, -4 }, { -33535, 10, -4 }, { -24243, 10, -4 }, { -34991, 10, -4 }, { 37491, 10, -4 }, { 46143, 10, -4 }, { -4238, 10, -4 }, { 14167, 10, -4 }, { 19189, 10, -4 }, { 19523, 10, -4 }, { 24166, 10, -4 }, { 1754, 10, -4 }, { -22394, 10, -4 }, { -41909, 10, -4 }, { -26383, 10, -4 }, { -44674, 10, -4 }, { 33138, 10, -4 }, { 32235, 10, -4 }, { 47778, 10, -4 }, { 56454, 10, -4 }, { 42815, 10, -4 }, { 46432, 10, -4 }, { -11629, 10, -4 }, { -7095, 10, -4 }, { 5023, 10, -4 } }, y { { -19552, 10, -4 }, { 24337, 10, -4 }, { 2093, 10, -4 }, { 11558, 10, -4 }, { 7348, 10, -4 }, { 3072, 10, -4 }, { 5976, 10, -4 }, { 1134, 10, -3 }, { 24571, 10, -4 }, { -10893, 10, -4 }, { 6321, 10, -4 }, { -16056, 10, -4 }, { -7563, 10, -4 }, { -10999, 10, -4 }, { 189, 10, -3 }, { -33441, 10, -4 }, { -2003, 10, -4 }, { 14684, 10, -4 }, { -1183, 10, -4 }, { 1568, 10, -3 }, { 3398, 10, -3 }, { 32518, 10, -4 }, { 12924, 10, -4 }, { -26662, 10, -4 }, { -11774, 10, -4 }, { -10555, 10, -4 }, { -18621, 10, -4 }, { -14485, 10, -4 }, { -507, 10, -4 }, { -5428, 10, -4 }, { 11763, 10, -4 }, { -36638, 10, -4 }, { -36206, 10, -4 }, { -38839, 10, -4 } }, z { { -3241, 10, -4 }, { -381, 10, -4 }, { 624, 10, -4 }, { -46, 10, -2 }, { -8032, 10, -4 }, { -1566, 10, -4 }, { 4299, 10, -4 }, { 1042, 10, -4 }, { -379, 10, -3 }, { -786, 10, -4 }, { 4406, 10, -4 }, { 2566, 10, -4 }, { 5119, 10, -4 }, { -5919, 10, -4 }, { 12417, 10, -4 }, { -2157, 10, -4 }, { -1368, 10, -3 }, { -14925, 10, -4 }, { 11392, 10, -4 }, { 9438, 10, -4 }, { -5324, 10, -4 }, { 908, 10, -4 }, { 6395, 10, -4 }, { 3373, 10, -4 }, { 7707, 10, -4 }, { -15946, 10, -4 }, { -5, 10, -3 }, { -7448, 10, -4 }, { 9586, 10, -4 }, { 19869, 10, -4 }, { 1716, 10, -3 }, { -9582, 10, -4 }, { 805, 10, -3 }, { -4406, 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 "00B75FAA0000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 390498, 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 { 30538, 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 { "10967382 1 18050293857851694941", "11132069 177 18410858741609880529", "11680986 33 17903929859533743789", "12251169 10 18341891939556875080", "12553582 1 18194409020179060590", "12633257 1 18129931382304631576", "13140716 1 18194123146928875091", "13862211 1 18409727404844491091", "14178342 30 18269858457660396161", "14420673 8 17831852457508476954", "15006816 218 18196374723615738102", "15042514 8 18337393850056424131", "15209294 21 17845389764611572169", "16945 1 18337972116311239053", "17804303 29 18412833486121254908", "19049666 15 17914901937601724836", "193761 8 17905332819127554877", "200 152 14851599969271057856", "20028762 73 17985838257687908335", "20510252 161 18272089357694025952", "20645476 183 17606706843655098383", "20871998 184 18411699876521295316", "21650355 55 18339071691836101296", "22182313 1 17900836950747746701", "22959321 94 18334006220703154762", "23184049 29 17906735056755754326", "232386 152 18336834211538105804", "2334 1 18050298251872452461", "23402539 116 18271515485780877423", "23419403 2 16911962855682317789", "23463225 33 18334582351420661940", "23559900 14 18342466898544681732", "257057 1 17693084584438992559", "2748010 2 17903372411518000325", "43471831 8 18263082123879144771", "465052 167 17823717432787511259", "58807428 26 18338525131662407235", "84936 31 16270528408870581702", "90316 7 18260545597909476852", "9709674 26 18342741840660097382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31344, 10, -2 }, { 667, 10, -2 }, { 284, 10, -2 }, { 85, 10, -2 }, { 691, 10, -2 }, { 124, 10, -2 }, { -9, 10, -2 }, { 57, 10, -2 }, { -209, 10, -2 }, { -137, 10, -2 }, { 43, 10, -2 }, { 53, 10, -2 }, { -3, 10, -2 }, { 25, 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 { 660541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1799, 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 { 15, 12, 1, 9, 4, 8, 5, 2, 13, 16, 14, 10, 6, 11, 7, 17, 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 { "20", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.27", "15 0.27", "16 0.28", "2 0.03", "21 0.15", "22 0.27", "23 0.15", "24 0.15", "25 0.15", "3 -0.81", "4 -0.18", "5 0.18", "7 0.27", "8 -0.15", "9 -0.3" } }, { 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "5 2 4 6 8 9 rings", "6 6 8 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 } } }