PC-Compounds ::= { { id { id cid 70655273 }, 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 }, element { o, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 11, 13, 11, 12, 23, 15, 18, 7, 8, 11, 9, 10, 13, 9, 19, 10, 20, 21, 22, 14, 15, 16, 17, 24, 25, 26, 27, 28, 18, 29, 30 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -10117, 10, -4 }, { 57879, 10, -4 }, { -15023, 10, -4 }, { -49997, 10, -4 }, { 7791, 10, -4 }, { 35094, 10, -4 }, { 16807, 10, -4 }, { 12426, 10, -4 }, { 30458, 10, -4 }, { 26077, 10, -4 }, { -6439, 10, -4 }, { -29186, 10, -4 }, { 49328, 10, -4 }, { -36197, 10, -4 }, { -3649, 10, -3 }, { 54157, 10, -4 }, { -501, 10, -2 }, { -56467, 10, -4 }, { 13407, 10, -4 }, { 5856, 10, -4 }, { 3733, 10, -3 }, { 2944, 10, -3 }, { -10918, 10, -4 }, { -30949, 10, -4 }, { -32119, 10, -4 }, { 55157, 10, -4 }, { 47252, 10, -4 }, { 63872, 10, -4 }, { -55773, 10, -4 }, { -67297, 10, -4 } }, y { { 19606, 10, -4 }, { 5154, 10, -4 }, { -3212, 10, -4 }, { 8887, 10, -4 }, { 4841, 10, -4 }, { -833, 10, -4 }, { 14522, 10, -4 }, { -7677, 10, -4 }, { 11683, 10, -4 }, { -10514, 10, -4 }, { 7804, 10, -4 }, { -3378, 10, -4 }, { -3787, 10, -4 }, { -15312, 10, -4 }, { 8344, 10, -4 }, { -18058, 10, -4 }, { -1516, 10, -3 }, { -2912, 10, -4 }, { 24319, 10, -4 }, { -15382, 10, -4 }, { 19333, 10, -4 }, { -20266, 10, -4 }, { -12403, 10, -4 }, { -24784, 10, -4 }, { 18165, 10, -4 }, { -23216, 10, -4 }, { -23463, 10, -4 }, { -1775, 10, -3 }, { -2434, 10, -3 }, { -2253, 10, -4 } }, z { { -2279, 10, -4 }, { -1158, 10, -4 }, { 149, 10, -4 }, { -635, 10, -4 }, { -708, 10, -4 }, { 42, 10, -4 }, { 3716, 10, -4 }, { -4757, 10, -4 }, { 4091, 10, -4 }, { -4381, 10, -4 }, { -1107, 10, -4 }, { 355, 10, -4 }, { 426, 10, -4 }, { 1685, 10, -4 }, { -761, 10, -4 }, { 2792, 10, -4 }, { 1855, 10, -4 }, { 674, 10, -4 }, { 6971, 10, -4 }, { -8678, 10, -4 }, { 7614, 10, -4 }, { -7793, 10, -4 }, { 1531, 10, -4 }, { 2594, 10, -4 }, { -1837, 10, -4 }, { -6789, 10, -4 }, { 9323, 10, -4 }, { 7818, 10, -4 }, { 2881, 10, -4 }, { 751, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04361D2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583418, 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 { 30447, 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 18271513296033365520", "11128504 68 16515692160213118358", "11315181 36 18272373087755114961", "11796584 16 17603866710805664202", "12107183 9 17691691086641934131", "12236239 1 17313104141894185836", "12516196 113 18130786775985410841", "12596602 18 14908175378400856711", "12815109 37 18410012134714964839", "12916748 109 9439407947177676047", "13167823 11 18408320007926834795", "13288520 33 18409167705859072309", "13533116 47 17168134608431538938", "13685833 64 18335707165291882323", "13862211 1 18413385440737112342", "1420 363 18342461438955497790", "14251731 8 18334574625117361797", "14251752 14 17531237306269882837", "14251764 18 18343587343900872433", "14252887 29 17275112704251646406", "14341114 176 18412267241748498104", "15196674 1 18411136960879950987", "15788980 27 18187086165310966827", "17834072 33 18411140272416001724", "17834072 8 18261105271487932725", "17844677 252 18410299124546319241", "1813 80 17530681026110853597", "18186145 218 16009029540076025877", "19141452 34 18343584079530931991", "200 152 18060136535530091009", "20261772 1 17989201573108488654", "20374829 77 18408039606791902011", "20645477 70 18342177739317843630", "21267235 1 18409737283152980531", "21682296 61 17487912116014765318", "22224240 67 17131825478406956902", "23035841 295 18260267430236458066", "23402539 116 18260263044831956965", "23522609 53 18193588663945760845", "23557571 272 17967530142826724461", "23559900 14 18339635733075297273", "26918003 58 18202002131632188187", "2871803 45 18259983756278650898", "3004659 81 18187085023493543170", "3545911 37 18412263935198556609", "4073 2 18042127707683038570", "42 15 18412266151164324029", "4214541 1 18411419501641820137", "42788 4 18410575088963320974", "4325135 7 18260552247151295596", "4463277 17 18411982477185703668", "465052 167 18342460339987377462", "5104073 3 18343021103169196233", "542803 24 17095526196799679623", "559249 180 18335979779703549411", "59682541 35 18341603868095564778", "7495541 125 18412824711666684032", "77779 3 18411139164683580953", "9709674 26 18191308393410334499", "9971528 1 18040714809255504996" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34873, 10, -2 }, { 1386, 10, -2 }, { 169, 10, -2 }, { 65, 10, -2 }, { 118, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 437, 10, -2 }, { 82, 10, -2 }, { -11, 10, -2 }, { 8, 10, -2 }, { -1, 10, -1 }, { 2, 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 { 748889, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1908, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 12, 20, 16, 6, 19, 8, 14, 10, 18, 15, 11, 17, 3, 5, 9, 13, 4, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 -0.15", "11 0.54", "12 0.12", "13 0.42", "14 -0.15", "15 0.16", "16 0.06", "17 -0.15", "18 0.16", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 -0.62", "5 0.09", "6 0.09", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 acceptor", "1 3 donor", "1 4 acceptor", "6 4 12 14 15 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, 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 4 } } }