PC-Compounds ::= { { id { id cid 59875039 }, 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 { f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 16, 16, 16 }, aid2 { 14, 14, 15, 30, 15, 6, 7, 17, 18, 11, 15, 19, 9, 10, 12, 13, 14, 12, 20, 13, 21, 22, 23, 24, 25, 26, 16, 27, 28, 29 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 15, bottom 11, below 19, parity counterclockwise, 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 }, conformers { { x { { -4267, 10, -3 }, { -39954, 10, -4 }, { 28565, 10, -4 }, { 37918, 10, -4 }, { 21187, 10, -4 }, { 30433, 10, -4 }, { 6646, 10, -4 }, { -2024, 10, -3 }, { 1435, 10, -4 }, { -1586, 10, -4 }, { 43808, 10, -4 }, { -12008, 10, -4 }, { -1503, 10, -3 }, { -34605, 10, -4 }, { 32851, 10, -4 }, { -36749, 10, -4 }, { 24365, 10, -4 }, { 22054, 10, -4 }, { 256, 10, -2 }, { 7728, 10, -4 }, { 2364, 10, -4 }, { 49097, 10, -4 }, { 50319, 10, -4 }, { 42292, 10, -4 }, { -15929, 10, -4 }, { -2132, 10, -3 }, { -47384, 10, -4 }, { -33543, 10, -4 }, { -31306, 10, -4 }, { 30066, 10, -4 } }, y { { -875, 10, -3 }, { 9887, 10, -4 }, { 16691, 10, -4 }, { 14375, 10, -4 }, { -10632, 10, -4 }, { -5531, 10, -4 }, { -7264, 10, -4 }, { -1022, 10, -4 }, { 4682, 10, -4 }, { -16088, 10, -4 }, { -12961, 10, -4 }, { 7803, 10, -4 }, { -12968, 10, -4 }, { 2332, 10, -4 }, { 935, 10, -3 }, { 10097, 10, -4 }, { -6828, 10, -4 }, { -21557, 10, -4 }, { -7007, 10, -4 }, { 11639, 10, -4 }, { -2541, 10, -3 }, { -12033, 10, -4 }, { -8865, 10, -4 }, { -23606, 10, -4 }, { 17157, 10, -4 }, { -19915, 10, -4 }, { 12377, 10, -4 }, { 428, 10, -3 }, { 19598, 10, -4 }, { 26289, 10, -4 } }, z { { -1922, 10, -4 }, { 8784, 10, -4 }, { -1271, 10, -3 }, { 7838, 10, -4 }, { 7079, 10, -4 }, { -4094, 10, -4 }, { 4895, 10, -4 }, { 848, 10, -4 }, { 9866, 10, -4 }, { -2102, 10, -4 }, { -4437, 10, -4 }, { 7842, 10, -4 }, { -4124, 10, -4 }, { -1341, 10, -4 }, { -2108, 10, -4 }, { -14312, 10, -4 }, { 16879, 10, -4 }, { 7839, 10, -4 }, { -13841, 10, -4 }, { 15349, 10, -4 }, { -6053, 10, -4 }, { 5112, 10, -4 }, { -12235, 10, -4 }, { -6491, 10, -4 }, { 11745, 10, -4 }, { -9625, 10, -4 }, { -15578, 10, -4 }, { -23018, 10, -4 }, { -14217, 10, -4 }, { -11351, 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 "03919EDF00000002" }, { 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 { 312767, 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 { 2543, 10, -2 } }, { 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 16153429441254170285", "10618630 7 9799695891650278914", "10980938 120 18187081754358389868", "11543360 7 18187641427473602707", "11715629 250 18113607993496481140", "11769659 78 10879995743990082477", "12173636 292 18341891896480309519", "12251169 10 11458431249569070218", "12670546 177 18201143430214999079", "13760787 5 18131630071760929027", "14115302 16 18131070428974789974", "14252887 29 8862941701943383812", "14289901 80 16588032294458774075", "14897335 6 18412542150057810322", "15239154 128 18259702281222773549", "15536298 74 18342176674413471048", "15775835 57 18335424603503615012", "16945 1 17703496736600665315", "17802600 8 18410571748027475320", "18186145 218 18334858294521810178", "19026448 4 17313386678139424899", "200 152 17346599651681093586", "20279233 1 13902188171139112054", "20281407 28 13398633857003316625", "20645476 183 18408036312331128495", "20645477 56 18337670939934198952", "20645477 70 18130793347834175366", "21119208 17 18411702058712847646", "22485316 2 9295285032434646543", "22854114 111 18187081741552752322", "231179 274 17968088690359233790", "23402539 116 17632010845527366096", "23402655 69 18342459236038058684", "23557571 272 17844813792211768270", "23559900 14 18060415825128252722", "2748010 2 17771323543001974227", "3060560 45 18337108965339865278", "3545911 37 18411984702126228650", "474 4 17968379073583620812", "4990 188 17131836456063465535", "5104073 3 18413389843041557883", "537710 114 18343023315172408929", "633830 44 18130508543977845511", "7364860 26 18272369746650600442", "9882013 296 11891336447744961510", "9981440 41 17762051443561196648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30299, 10, -2 }, { 845, 10, -2 }, { 162, 10, -2 }, { 107, 10, -2 }, { 58, 10, -2 }, { 6, 10, -2 }, { 11, 10, -2 }, { 137, 10, -2 }, { 159, 10, -2 }, { -88, 10, -2 }, { 21, 10, -2 }, { 19, 10, -2 }, { 32, 10, -2 }, { 1, 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 { 624996, 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 { 1747, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 24, 6, 16, 26, 30, 22, 15, 13, 19, 4, 5, 7, 29, 21, 3, 8, 9, 17, 14, 11, 10, 18, 12, 20, 1, 27, 23, 25, 28 } } } } }, 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 { "19", "1 -0.34", "10 -0.15", "12 -0.15", "13 -0.15", "14 0.82", "15 0.66", "2 -0.34", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "3 -0.65", "30 0.5", "4 -0.57", "5 0.14", "6 0.06", "7 -0.14", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 11 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }