PC-Compounds ::= { { id { id cid 236330 }, 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 { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 9, 11, 6, 11, 24, 9, 11, 25, 7, 8, 9, 10, 22, 23, 12, 13, 14, 15, 16, 26, 17, 27, 19, 28, 20, 29, 18, 30, 18, 31, 32, 21, 33, 21, 34 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 9, parity any, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -55396, 10, -4 }, { 30047, 10, -4 }, { 22125, 10, -4 }, { 9857, 10, -4 }, { 29179, 10, -4 }, { 10857, 10, -4 }, { 199, 10, -4 }, { 1105, 10, -3 }, { 24476, 10, -4 }, { -13749, 10, -4 }, { 20609, 10, -4 }, { 13995, 10, -4 }, { 8287, 10, -4 }, { -19987, 10, -4 }, { -20159, 10, -4 }, { 14174, 10, -4 }, { 8467, 10, -4 }, { 1141, 10, -3 }, { -32908, 10, -4 }, { -33079, 10, -4 }, { -39454, 10, -4 }, { 1476, 10, -4 }, { 1306, 10, -4 }, { 2027, 10, -4 }, { 37953, 10, -4 }, { 1603, 10, -3 }, { 5883, 10, -4 }, { -15061, 10, -4 }, { -15329, 10, -4 }, { 16427, 10, -4 }, { 6299, 10, -4 }, { 11535, 10, -4 }, { -3776, 10, -3 }, { -38061, 10, -4 } }, y { { -107, 10, -4 }, { 4571, 10, -4 }, { 30654, 10, -4 }, { 13428, 10, -4 }, { 19545, 10, -4 }, { 4721, 10, -4 }, { 8824, 10, -4 }, { -994, 10, -3 }, { 9305, 10, -4 }, { 6579, 10, -4 }, { 22239, 10, -4 }, { -19786, 10, -4 }, { -13554, 10, -4 }, { -5615, 10, -4 }, { 16743, 10, -4 }, { -33222, 10, -4 }, { -2699, 10, -3 }, { -36823, 10, -4 }, { -769, 10, -3 }, { 14669, 10, -4 }, { 2451, 10, -4 }, { 3268, 10, -4 }, { 19393, 10, -4 }, { 13492, 10, -4 }, { 24373, 10, -4 }, { -17239, 10, -4 }, { -6334, 10, -4 }, { -13565, 10, -4 }, { 26325, 10, -4 }, { -40882, 10, -4 }, { -29806, 10, -4 }, { -47286, 10, -4 }, { -17253, 10, -4 }, { 22667, 10, -4 } }, z { { 7037, 10, -4 }, { -18771, 10, -4 }, { 18096, 10, -4 }, { 8117, 10, -4 }, { -1077, 10, -4 }, { -3514, 10, -4 }, { -13754, 10, -4 }, { 573, 10, -4 }, { -8953, 10, -4 }, { -8529, 10, -4 }, { 9347, 10, -4 }, { -8869, 10, -4 }, { 13765, 10, -4 }, { -1074, 10, -3 }, { -1589, 10, -4 }, { -5125, 10, -4 }, { 17508, 10, -4 }, { 8062, 10, -4 }, { -591, 10, -3 }, { 3243, 10, -4 }, { 1083, 10, -4 }, { -23147, 10, -4 }, { -16585, 10, -4 }, { 14586, 10, -4 }, { -2638, 10, -4 }, { -19228, 10, -4 }, { 21497, 10, -4 }, { -16257, 10, -4 }, { 107, 10, -4 }, { -12486, 10, -4 }, { 27772, 10, -4 }, { 10974, 10, -4 }, { -7687, 10, -4 }, { 8662, 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 "00039B2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 59696, 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 { 35592, 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 { "10366900 7 18336840748868798249", "11067466 332 18187363220534182470", "11578080 2 17315628491821727988", "12553582 1 17687461265610858959", "12596602 18 17558854977646278803", "12716301 132 17899986224730839154", "13140716 1 18337663234626103203", "13533116 47 18337394838863532323", "13583140 156 18340198614673258285", "13681431 1 17976519642737301670", "13878862 14 18193259812266093677", "14178342 30 18263359360350433391", "14223421 5 18335699412833572061", "14787075 74 18043254539967516746", "14863182 85 18042419065706628927", "14955137 171 18270112405981073810", "15209289 33 18410854391055942604", "15338160 23 17043153434534454896", "16945 1 18343014488903696628", "17134984 74 17908952708450827079", "18981168 100 13469538136774909199", "201361 129 18341897376700635165", "20559304 39 18269269080351001105", "20567600 347 18334574684957013739", "20600515 1 17326316741413194630", "20645477 70 18262227825589118607", "21120745 212 17476931151722816646", "21421861 104 18265337200931991425", "21524375 3 18338226189069222286", "21731228 192 18194385913043914104", "21731516 1 17682395849895931071", "2255824 54 18261398823147808246", "22956985 138 17605257519910972218", "23419403 2 17248701288128101274", "23557571 272 17329410767424627618", "23558518 356 17693927901241129981", "23559900 14 18040997277028693069", "238 59 18334870415040826115", "3052486 1 16300098902511451715", "31174 14 18338230454230255631", "427121 178 18336546143601946881", "458136 41 18334864934520027413", "57003041 12 18127686252396029041", "633830 44 18129942415717451141", "6442390 28 18194690490786898827", "7097593 13 18124591990536434835", "7364860 26 18340763741367671535", "81228 2 17397530383035990654", "8509985 295 17766280873682545457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41234, 10, -2 }, { 645, 10, -2 }, { 372, 10, -2 }, { 153, 10, -2 }, { 108, 10, -1 }, { 193, 10, -2 }, { 18, 10, -2 }, { -98, 10, -2 }, { 5, 10, -1 }, { -415, 10, -2 }, { 152, 10, -2 }, { -87, 10, -2 }, { -1, 10, -1 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 896679, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2254, 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 "2010.05.05" }, value ivec { 1, 4, 5, 7, 2, 6, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.14", "11 0.69", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "24 0.37", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.73", "5 -0.49", "6 0.5", "7 0.14", "8 -0.14", "9 0.57" } }, { 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 { 36, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 4 5 6 9 11 rings", "6 10 14 15 19 20 21 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }