PC-Compounds ::= { { id { id cid 70595395 }, 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 }, element { f, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 12, 32, 12, 5, 6, 8, 12, 7, 9, 18, 7, 10, 19, 11, 20, 13, 14, 21, 22, 23, 24, 25, 26, 27, 28, 29, 15, 30, 16, 31, 17, 33, 17, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 9, below 18, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 10, below 19, parity any, 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, 31, 32, 33, 34 }, conformers { { x { { -47702, 10, -4 }, { 17197, 10, -4 }, { 6804, 10, -4 }, { 8611, 10, -4 }, { 16558, 10, -4 }, { 16872, 10, -4 }, { 27789, 10, -4 }, { -6761, 10, -4 }, { 10366, 10, -4 }, { 21166, 10, -4 }, { 35298, 10, -4 }, { 10589, 10, -4 }, { -14739, 10, -4 }, { -12614, 10, -4 }, { -28568, 10, -4 }, { -26444, 10, -4 }, { -34421, 10, -4 }, { 19743, 10, -4 }, { 12784, 10, -4 }, { 34848, 10, -4 }, { 6815, 10, -4 }, { 17592, 10, -4 }, { 1868, 10, -4 }, { 26698, 10, -4 }, { 2773, 10, -3 }, { 12514, 10, -4 }, { 41056, 10, -4 }, { 42392, 10, -4 }, { 28736, 10, -4 }, { -10323, 10, -4 }, { -6857, 10, -4 }, { 18399, 10, -4 }, { -34781, 10, -4 }, { -31016, 10, -4 } }, y { { 4871, 10, -4 }, { -21448, 10, -4 }, { -26023, 10, -4 }, { -2238, 10, -4 }, { 5872, 10, -4 }, { 504, 10, -3 }, { 6966, 10, -4 }, { -284, 10, -4 }, { 18998, 10, -4 }, { -3087, 10, -4 }, { 20055, 10, -4 }, { -17761, 10, -4 }, { -4786, 10, -4 }, { 5962, 10, -4 }, { -3043, 10, -4 }, { 7704, 10, -4 }, { 3202, 10, -4 }, { 511, 10, -4 }, { 1469, 10, -3 }, { -1441, 10, -4 }, { 25143, 10, -4 }, { 24931, 10, -4 }, { 17198, 10, -4 }, { -1212, 10, -3 }, { 286, 10, -3 }, { -6072, 10, -4 }, { 21762, 10, -4 }, { 19854, 10, -4 }, { 28672, 10, -4 }, { -9602, 10, -4 }, { 9413, 10, -4 }, { -31169, 10, -4 }, { -6532, 10, -4 }, { 12519, 10, -4 } }, z { { -1329, 10, -4 }, { 12956, 10, -4 }, { -6639, 10, -4 }, { 679, 10, -4 }, { 11123, 10, -4 }, { -10131, 10, -4 }, { 601, 10, -4 }, { 135, 10, -4 }, { 15583, 10, -4 }, { -22135, 10, -4 }, { -18, 10, -3 }, { 163, 10, -3 }, { 10655, 10, -4 }, { -10879, 10, -4 }, { 1016, 10, -3 }, { -11374, 10, -4 }, { -854, 10, -4 }, { 2014, 10, -3 }, { -13431, 10, -4 }, { 1269, 10, -4 }, { 725, 10, -3 }, { 21292, 10, -4 }, { 22253, 10, -4 }, { -19375, 10, -4 }, { -2858, 10, -3 }, { -2814, 10, -3 }, { 8975, 10, -4 }, { -8523, 10, -4 }, { -1738, 10, -4 }, { 19336, 10, -4 }, { -19391, 10, -4 }, { 13469, 10, -4 }, { 18355, 10, -4 }, { -19968, 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 "0435334300000001" }, { 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 { 457565, 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 { 25432, 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 { "107287 299 18408045104334249059", "11031198 65 18411135831530496429", "11132069 177 17603868948541361269", "12138202 97 17984994940583947078", "12251169 10 15936403472403345021", "12326174 3 17988922241214658030", "12932764 1 18342736300183576717", "13134695 92 17973981991264571678", "13538477 17 16917054577981808199", "14181834 199 18262231106485462798", "14817 1 13340431321067769362", "15219456 202 18040992904198000163", "15775835 57 18339356465241810318", "15852999 172 17968923258613883939", "16945 1 17241341307288088972", "1813 80 17342952451495543574", "18186145 218 18270982222683668780", "20559304 39 17988073375346370907", "20600515 1 16960682932984299894", "21501502 16 18192431870681321937", "21524375 3 18266455584756621034", "21730867 7 18335699425164507899", "23402539 116 18201153360322175468", "23419403 2 17550161121397784742", "23493267 7 16702308970746075319", "23557571 272 17531828933931092195", "23558518 356 17692515029105139376", "23559900 14 17313106289568140747", "25 1 17988649652578381072", "276578 36 18409162233965281162", "3060560 45 18131348605078747751", "474 4 17201910642884219952", "495365 180 18267849628309665773", "7364860 26 18334854961801372298", "81228 2 17329133080355364386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33084, 10, -2 }, { 568, 10, -2 }, { 194, 10, -2 }, { 158, 10, -2 }, { 48, 10, -1 }, { 9, 10, -1 }, { -34, 10, -2 }, { -241, 10, -2 }, { -58, 10, -2 }, { -157, 10, -2 }, { 44, 10, -2 }, { -48, 10, -2 }, { 2, 10, -2 }, { 42, 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 { 701474, 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 { 1872, 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, 4, 2, 7, 3, 5, 6, 8 } } } } }, 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 { "16", "1 -0.19", "12 0.67", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "2 -0.65", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "33 0.15", "34 0.15", "4 0.16", "8 -0.11" } }, { 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 { 28, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "4 4 5 6 7 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }