PC-Compounds ::= { { id { id cid 3014261 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17 }, aid2 { 12, 29, 6, 6, 7, 7, 14, 15, 9, 10, 18, 19, 11, 20, 21, 12, 13, 16, 22, 23, 14, 15, 24, 17, 17, 25, 26, 27, 28 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7963, 10, -4 }, { -31386, 10, -4 }, { -13028, 10, -4 }, { -13409, 10, -4 }, { -31701, 10, -4 }, { -19255, 10, -4 }, { -19561, 10, -4 }, { 22252, 10, -4 }, { 31305, 10, -4 }, { 7668, 10, -4 }, { 46051, 10, -4 }, { 1175, 10, -4 }, { 932, 10, -4 }, { -12326, 10, -4 }, { -12567, 10, -4 }, { 55082, 10, -4 }, { -19196, 10, -4 }, { 24849, 10, -4 }, { 24127, 10, -4 }, { 29587, 10, -4 }, { 28801, 10, -4 }, { 48713, 10, -4 }, { 47818, 10, -4 }, { 6317, 10, -4 }, { 5379, 10, -3 }, { 52895, 10, -4 }, { 65577, 10, -4 }, { -29722, 10, -4 }, { 17516, 10, -4 } }, y { { 22694, 10, -4 }, { 22843, 10, -4 }, { 34021, 10, -4 }, { -36206, 10, -4 }, { -25172, 10, -4 }, { 23222, 10, -4 }, { -25437, 10, -4 }, { -1423, 10, -4 }, { -1905, 10, -4 }, { -1159, 10, -4 }, { -2534, 10, -4 }, { 10939, 10, -4 }, { -13213, 10, -4 }, { 10986, 10, -4 }, { -13165, 10, -4 }, { -3425, 10, -4 }, { -1066, 10, -4 }, { 6988, 10, -4 }, { -10315, 10, -4 }, { 6899, 10, -4 }, { -10676, 10, -4 }, { 6365, 10, -4 }, { -11255, 10, -4 }, { -22517, 10, -4 }, { 5302, 10, -4 }, { -12411, 10, -4 }, { -3847, 10, -4 }, { -1063, 10, -4 }, { 2132, 10, -3 } }, z { { 4876, 10, -4 }, { -5355, 10, -4 }, { -891, 10, -4 }, { 953, 10, -4 }, { -4102, 10, -4 }, { -2214, 10, -4 }, { -944, 10, -4 }, { 9259, 10, -4 }, { -307, 10, -3 }, { 5458, 10, -4 }, { 909, 10, -4 }, { 3434, 10, -4 }, { 4041, 10, -4 }, { -75, 10, -4 }, { 533, 10, -4 }, { -11289, 10, -4 }, { -1525, 10, -4 }, { 15797, 10, -4 }, { 15439, 10, -4 }, { -9386, 10, -4 }, { -9175, 10, -4 }, { 673, 10, -3 }, { 7312, 10, -4 }, { 567, 10, -3 }, { -17771, 10, -4 }, { -17144, 10, -4 }, { -8212, 10, -4 }, { -426, 10, -3 }, { 3961, 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 "002DFE7500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 4787, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45835, 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 { "10756046 5 18261958577999450556", "116883 192 18267858569872328903", "12173636 292 18193548974490010732", "12553582 1 18264762332291862482", "14508225 48 18339352097307751493", "14790565 3 18268156348693744745", "15042514 8 18408888421120815859", "15669948 3 18334851689299900634", "16945 1 18338220622612252323", "17539 30 18341039809091424095", "18785283 64 17184197141098387785", "193761 8 18193828460918053097", "19591789 44 18123751946341322867", "20645476 183 18188773834013052372", "20645477 56 18338239263208452432", "20645477 70 16823882250376185031", "20871998 22 18052254295468427282", "20871999 31 18411417315223690462", "21426921 1 18410296913154528910", "21524375 3 17898852348959282832", "22620623 9 18201718461663666318", "2334 1 17905034099725327547", "23419403 2 17417233472222922096", "23557571 272 18271815631360062836", "23559900 14 18272086038670379234", "2748010 2 18051110777832355809", "3071541 250 17975698607935260915", "394222 165 17464816775088013144", "458136 41 17764596417130395409", "559249 180 18190459364660759826", "573450 72 18260818273362842082", "58779409 8 18337382743296818445", "6049 1 17988637541123768432", "68521 5 18409729603208181782", "7364860 26 17257367977922099907", "81228 2 18339069501618740195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31054, 10, -2 }, { 693, 10, -2 }, { 354, 10, -2 }, { 8, 10, -1 }, { 1196, 10, -2 }, { 37, 10, -2 }, { 1, 10, -2 }, { 84, 10, -2 }, { 246, 10, -2 }, { -499, 10, -2 }, { 23, 10, -2 }, { 53, 10, -2 }, { -1, 10, -2 }, { 21, 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 { 643963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 178, 10, 0 } } } } }, 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 { 2, 6, 1, 8, 7, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 -0.14", "12 0.08", "13 -0.15", "14 0.13", "15 0.13", "17 -0.15", "2 -0.52", "24 0.15", "28 0.15", "29 0.45", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 0.14" } }, { 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 { 5, 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 { "9", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 10 12 13 14 15 17 rings" } } }, count { heavy-atom 17, 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 6 } } }