PC-Compounds ::= { { id { id cid 62241268 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 18, 18, 19, 19, 21 }, aid2 { 7, 8, 17, 9, 17, 33, 20, 21, 6, 20, 37, 38, 39, 10, 11, 22, 12, 13, 14, 15, 23, 24, 25, 26, 27, 28, 14, 29, 15, 30, 31, 32, 17, 18, 19, 20, 34, 21, 35, 36 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 { { -51736, 10, -4 }, { 11101, 10, -4 }, { 3448, 10, -4 }, { 53766, 10, -4 }, { 60041, 10, -4 }, { 56746, 10, -4 }, { -57647, 10, -4 }, { -38191, 10, -4 }, { -10432, 10, -4 }, { -64836, 10, -4 }, { -67093, 10, -4 }, { -30057, 10, -4 }, { -32446, 10, -4 }, { -16178, 10, -4 }, { -18567, 10, -4 }, { 27235, 10, -4 }, { 13124, 10, -4 }, { 37101, 10, -4 }, { 3062, 10, -3 }, { 50097, 10, -4 }, { 43905, 10, -4 }, { -50027, 10, -4 }, { -57889, 10, -4 }, { -69539, 10, -4 }, { -72566, 10, -4 }, { -61667, 10, -4 }, { -71845, 10, -4 }, { -74915, 10, -4 }, { -34366, 10, -4 }, { -38734, 10, -4 }, { -10574, 10, -4 }, { -14229, 10, -4 }, { 6609, 10, -4 }, { 34422, 10, -4 }, { 23507, 10, -4 }, { 47083, 10, -4 }, { 69475, 10, -4 }, { 64413, 10, -4 }, { 56082, 10, -4 } }, y { { 2747, 10, -4 }, { -12992, 10, -4 }, { 7687, 10, -4 }, { 103, 10, -2 }, { -12561, 10, -4 }, { -25524, 10, -4 }, { -7777, 10, -4 }, { 3961, 10, -4 }, { 6449, 10, -4 }, { -17327, 10, -4 }, { -1804, 10, -4 }, { -659, 10, -3 }, { 15756, 10, -4 }, { -5346, 10, -4 }, { 16999, 10, -4 }, { 2422, 10, -4 }, { -176, 10, -3 }, { -7128, 10, -4 }, { 15907, 10, -4 }, { -2711, 10, -4 }, { 19293, 10, -4 }, { -13473, 10, -4 }, { -2158, 10, -3 }, { -25536, 10, -4 }, { -12074, 10, -4 }, { 4977, 10, -4 }, { -9588, 10, -4 }, { 4145, 10, -4 }, { -15805, 10, -4 }, { 24005, 10, -4 }, { -13938, 10, -4 }, { 2625, 10, -3 }, { 16475, 10, -4 }, { -17642, 10, -4 }, { 23834, 10, -4 }, { 29667, 10, -4 }, { -9304, 10, -4 }, { -31591, 10, -4 }, { -26444, 10, -4 } }, z { { 2864, 10, -4 }, { 8628, 10, -4 }, { 46, 10, -3 }, { -1876, 10, -4 }, { -4249, 10, -4 }, { -7284, 10, -4 }, { -4743, 10, -4 }, { 2271, 10, -4 }, { 1063, 10, -4 }, { 4665, 10, -4 }, { -15062, 10, -4 }, { 6405, 10, -4 }, { -2466, 10, -4 }, { 5801, 10, -4 }, { -307, 10, -3 }, { 2053, 10, -4 }, { 4143, 10, -4 }, { -138, 10, -4 }, { 2282, 10, -4 }, { -2029, 10, -4 }, { 282, 10, -4 }, { -10238, 10, -4 }, { 11976, 10, -4 }, { -834, 10, -4 }, { 10383, 10, -4 }, { -21737, 10, -4 }, { -21107, 10, -4 }, { -10219, 10, -4 }, { 10213, 10, -4 }, { -5704, 10, -4 }, { 92, 10, -2 }, { -6783, 10, -4 }, { -354, 10, -3 }, { -27, 10, -3 }, { 4287, 10, -4 }, { 454, 10, -4 }, { -5975, 10, -4 }, { -4411, 10, -4 }, { -17413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B5B9F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 752224, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 47216, 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 { "10087517 78 14056986201828141839", "10366900 7 17313107427655398736", "10730089 47 18412825755412380058", "10968037 39 18260267482171515937", "11524674 6 16200432490280513183", "117890 112 8214141854380751286", "12166972 35 18409735075039241088", "12236239 1 17988927764453137897", "12596602 18 9223230758617481221", "12616971 3 14836114477248576137", "13073987 5 17989207023606740176", "13288520 33 18413671314609224709", "13533116 47 18202283606767154488", "13668630 136 17561371651960450142", "13782708 43 18202282502596945719", "13862211 1 18334574599616791434", "1420 363 18335143115710450835", "14251764 18 18334857217339528904", "14347332 77 18339358548548836234", "14461889 52 18267016353119792866", "14528608 73 18260827115872231545", "15048467 5 10881403135995573782", "15196674 1 18408886217655114096", "15348495 7 11671769507880886535", "15716309 27 17989208157736211275", "17834072 33 18201437008314649065", "17844677 252 18341620291254633448", "1813 80 14836410241734253880", "18222031 100 17095524002393424252", "18335252 98 18264776626032109555", "19489759 90 16225759727746627205", "200 152 18273495680563578297", "20281389 69 9655580712481018231", "20645477 70 18342178830761568246", "21236236 1 18411981335231136433", "21267235 1 18408329886662533699", "21637258 2 17132106949214943255", "21682296 61 18199759059134513398", "221357 26 18410011022772499092", "23035841 295 17561365102203921055", "23081809 10 17846784018153628001", "23402539 116 18411134732625712101", "23522609 53 17844556442040629353", "23559900 14 18335978787666538889", "23569914 152 17327429464703817519", "2871803 45 18186798075900121136", "29717793 49 18342457032229310020", "300161 21 8358257029556017513", "3004659 81 18334295353770038928", "34797466 226 17703519899254154868", "3545911 37 18113337522162737680", "4214541 1 18409731716379824080", "465052 167 18131355194022842462", "5104073 3 18410292480231770424", "59755656 215 18040714749178775138", "7226269 152 10809335638559893439", "7495541 125 17489864976981457232", "9996256 80 18411420600567710219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40051, 10, -2 }, { 1763, 10, -2 }, { 192, 10, -2 }, { 85, 10, -2 }, { 59, 10, -1 }, { 22, 10, -2 }, { -13, 10, -2 }, { 645, 10, -2 }, { -433, 10, -2 }, { -175, 10, -2 }, { -16, 10, -2 }, { 77, 10, -2 }, { 15, 10, -2 }, { 91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 845163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 2, 11, 8, 6, 18, 15, 13, 17, 12, 10, 22, 4, 3, 20, 5, 19, 16, 21, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.36", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.41", "21 0.16", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.36", "39 0.36", "4 -0.62", "5 -0.51", "6 -0.71", "7 0.28", "8 0.08", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 donor", "1 6 donor", "3 4 5 20 cation", "3 7 10 11 hydrophobe", "6 4 16 18 19 20 21 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 7 } } }