PC-Compounds ::= { { id { id cid 2201551 }, 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, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 12, 16, 5, 7, 12, 10, 16, 30, 6, 13, 13, 19, 12, 14, 15, 11, 16, 24, 25, 17, 18, 21, 26, 27, 20, 17, 28, 18, 29, 31, 32, 22, 33, 23, 34, 35, 36, 37, 23, 38, 39 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 19882, 10, -4 }, { -47249, 10, -4 }, { 25695, 10, -4 }, { -39514, 10, -4 }, { 22088, 10, -4 }, { 32987, 10, -4 }, { 39412, 10, -4 }, { 1466, 10, -4 }, { -63016, 10, -4 }, { -25828, 10, -4 }, { -74032, 10, -4 }, { 15977, 10, -4 }, { 43716, 10, -4 }, { -6559, 10, -4 }, { -4048, 10, -4 }, { -49186, 10, -4 }, { -20242, 10, -4 }, { -1773, 10, -3 }, { 48272, 10, -4 }, { 57377, 10, -4 }, { -87704, 10, -4 }, { 61869, 10, -4 }, { 66364, 10, -4 }, { -62491, 10, -4 }, { -65396, 10, -4 }, { -71607, 10, -4 }, { -74485, 10, -4 }, { -2281, 10, -4 }, { 2184, 10, -4 }, { -42807, 10, -4 }, { -25847, 10, -4 }, { -21946, 10, -4 }, { 44922, 10, -4 }, { 60943, 10, -4 }, { -95301, 10, -4 }, { -90593, 10, -4 }, { -87684, 10, -4 }, { 69057, 10, -4 }, { 76985, 10, -4 } }, y { { -21287, 10, -4 }, { 343, 10, -3 }, { 112, 10, -4 }, { -1863, 10, -4 }, { 12702, 10, -4 }, { 20222, 10, -4 }, { -647, 10, -4 }, { -7821, 10, -4 }, { 269, 10, -3 }, { -3852, 10, -4 }, { 6289, 10, -4 }, { -9922, 10, -4 }, { 12337, 10, -4 }, { -4559, 10, -4 }, { -9113, 10, -4 }, { 1453, 10, -4 }, { -2569, 10, -4 }, { -7123, 10, -4 }, { -10945, 10, -4 }, { 1546, 10, -3 }, { 744, 10, -3 }, { -77, 10, -2 }, { 5266, 10, -4 }, { 10343, 10, -4 }, { -6867, 10, -4 }, { 1579, 10, -3 }, { -1298, 10, -4 }, { -3543, 10, -4 }, { -11655, 10, -4 }, { -3018, 10, -4 }, { -79, 10, -4 }, { -8153, 10, -4 }, { -21052, 10, -4 }, { 25524, 10, -4 }, { 10025, 10, -4 }, { -2025, 10, -4 }, { 1522, 10, -3 }, { -15441, 10, -4 }, { 7489, 10, -4 } }, z { { -2971, 10, -4 }, { -1462, 10, -3 }, { 399, 10, -4 }, { 6955, 10, -4 }, { 3808, 10, -4 }, { 4322, 10, -4 }, { -1203, 10, -4 }, { 1434, 10, -4 }, { 3605, 10, -4 }, { 5108, 10, -4 }, { -6341, 10, -4 }, { -51, 10, -3 }, { 1333, 10, -4 }, { -945, 10, -3 }, { 14143, 10, -4 }, { -2672, 10, -4 }, { -7609, 10, -4 }, { 15984, 10, -4 }, { -4552, 10, -4 }, { 584, 10, -4 }, { 254, 10, -4 }, { -5261, 10, -4 }, { -2739, 10, -4 }, { 11446, 10, -4 }, { 8434, 10, -4 }, { -11253, 10, -4 }, { -14247, 10, -4 }, { -1939, 10, -3 }, { 22675, 10, -4 }, { 16518, 10, -4 }, { -16509, 10, -4 }, { 25951, 10, -4 }, { -6561, 10, -4 }, { 2531, 10, -4 }, { -7187, 10, -4 }, { 4932, 10, -4 }, { 7953, 10, -4 }, { -7835, 10, -4 }, { -3368, 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 "002197CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 571405, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35622, 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 { "10 15 15502381127906649917", "10299344 5 17489586758523536015", "10411042 1 17980483352909256590", "106641 1 14707214331304484197", "11646440 116 17749115478627763405", "12166972 35 17203609298297011624", "12236239 1 17346883342887309186", "12516196 113 8574713498734153967", "12730499 353 18260548900612545195", "13533116 47 17604421899552682674", "13540713 4 15359359842242408987", "13540713 5 15768112081544892179", "13968360 50 17418096481751344327", "14123256 10 16200152089061183389", "14170010 4 18412826889352142560", "14251752 14 16917349217080812081", "14251757 52 16877953767187207956", "14294032 229 16055498067104417689", "14933364 13 18409449185384081349", "15048467 5 18343019995705774063", "15183329 4 17346883351424476921", "15690457 1 10881407547908506521", "15716309 27 11097856298428576937", "17492 89 8717458691596942000", "18006028 8 11384113042697792971", "18335252 114 18273490170025871213", "200 152 17775006790769185322", "20157964 124 18342460326627669782", "20281389 69 17095519586929621533", "20735858 18 15719392828855135867", "21033648 29 18115300211112479504", "21150785 3 17632857525790049711", "221357 26 18342457024045985848", "22224240 67 16877943850118160003", "23559900 14 18409448128278690984", "246663 6 13614520775612137357", "249057 3 18131631205716723983", "2838139 119 18342175566291426881", "29717793 49 17203615878418737836", "3004659 81 15482669099927412488", "335352 9 18343590634173128934", "3545911 37 18260548922514259603", "3633792 109 17988650636347320967", "4073 2 18187650253283652563", "4325135 7 17775567525179007621", "5283156 175 16486978366803982295", "5385378 56 17022896809597568019", "5758199 1 17530965761974965937", "58902169 19 17917704733953004196", "59682541 35 16877668976759663577", "59682541 52 18130235874090462542", "59755656 215 18334014960497579710", "59755656 520 17748820843533790723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44167, 10, -2 }, { 2079, 10, -2 }, { 144, 10, -2 }, { 105, 10, -2 }, { 2596, 10, -2 }, { 15, 10, -2 }, { -13, 10, -2 }, { 764, 10, -2 }, { 322, 10, -2 }, { -192, 10, -2 }, { -11, 10, -2 }, { 72, 10, -2 }, { -16, 10, -2 }, { 88, 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 { 954133, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 39, 11, 27, 16, 7, 36, 50, 46, 44, 13, 25, 22, 43, 18, 14, 33, 17, 12, 5, 26, 45, 19, 35, 4, 2, 29, 21, 49, 32, 28, 41, 31, 48, 38, 20, 40, 34, 23, 10, 47, 8, 37, 42, 51, 3, 30, 15, 24, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.12", "12 0.49", "13 0.23", "14 -0.15", "15 -0.15", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "28 0.15", "29 0.15", "3 0.56", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.55", "5 -0.42", "6 -0.23", "7 -0.15", "8 0.09", "9 0.06" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 4 donor", "5 3 5 6 7 13 rings", "6 7 13 19 20 22 23 rings", "6 8 10 14 15 17 18 rings" } } }, count { heavy-atom 23, 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 } } }