PC-Compounds ::= { { id { id cid 21377484 }, 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 }, element { br, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 22, 10, 11, 13, 7, 10, 11, 11, 13, 27, 8, 12, 15, 16, 10, 13, 14, 18, 25, 17, 26, 19, 28, 29, 30, 31, 20, 21, 19, 32, 33, 22, 34, 23, 35, 24, 24, 36, 37 }, order { single, double, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 13, right 14, rtop 26, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 60091, 10, -4 }, { -10643, 10, -4 }, { -23267, 10, -4 }, { 20975, 10, -4 }, { -17928, 10, -4 }, { -1579, 10, -4 }, { -31823, 10, -4 }, { -36181, 10, -4 }, { 5838, 10, -4 }, { -8243, 10, -4 }, { -15034, 10, -4 }, { -40882, 10, -4 }, { 9418, 10, -4 }, { 15777, 10, -4 }, { -49594, 10, -4 }, { -26704, 10, -4 }, { 30152, 10, -4 }, { -54295, 10, -4 }, { -58653, 10, -4 }, { 37068, 10, -4 }, { 36873, 10, -4 }, { 50704, 10, -4 }, { 50508, 10, -4 }, { 57424, 10, -4 }, { -37637, 10, -4 }, { 13687, 10, -4 }, { 46, 10, -3 }, { -53128, 10, -4 }, { -22247, 10, -4 }, { -18837, 10, -4 }, { -32005, 10, -4 }, { -61345, 10, -4 }, { -69095, 10, -4 }, { 31814, 10, -4 }, { 31618, 10, -4 }, { 55739, 10, -4 }, { 68047, 10, -4 } }, y { { -9431, 10, -4 }, { -1508, 10, -3 }, { 24328, 10, -4 }, { 17141, 10, -4 }, { 4228, 10, -4 }, { 20624, 10, -4 }, { 156, 10, -4 }, { -11464, 10, -4 }, { -191, 10, -4 }, { -4675, 10, -4 }, { 16906, 10, -4 }, { 8025, 10, -4 }, { 13144, 10, -4 }, { -8534, 10, -4 }, { -15218, 10, -4 }, { -20082, 10, -4 }, { -5592, 10, -4 }, { 4273, 10, -4 }, { -7349, 10, -4 }, { -8402, 10, -4 }, { 9, 10, -4 }, { -5611, 10, -4 }, { 2803, 10, -4 }, { -8, 10, -4 }, { 17062, 10, -4 }, { -18465, 10, -4 }, { 29814, 10, -4 }, { -24259, 10, -4 }, { -27722, 10, -4 }, { -14304, 10, -4 }, { -25296, 10, -4 }, { 10387, 10, -4 }, { -10276, 10, -4 }, { -12777, 10, -4 }, { 2254, 10, -4 }, { 7165, 10, -4 }, { 2228, 10, -4 } }, z { { 22883, 10, -4 }, { -11269, 10, -4 }, { 11206, 10, -4 }, { 289, 10, -3 }, { 48, 10, -4 }, { 5618, 10, -4 }, { -605, 10, -4 }, { 5764, 10, -4 }, { -3353, 10, -4 }, { -5144, 10, -4 }, { 5765, 10, -4 }, { -7719, 10, -4 }, { 1873, 10, -4 }, { -6751, 10, -4 }, { 5017, 10, -4 }, { 13458, 10, -4 }, { -5772, 10, -4 }, { -8464, 10, -4 }, { -2098, 10, -4 }, { 6012, 10, -4 }, { -16636, 10, -4 }, { 6929, 10, -4 }, { -15717, 10, -4 }, { -3935, 10, -4 }, { -12814, 10, -4 }, { -10664, 10, -4 }, { 9455, 10, -4 }, { 9905, 10, -4 }, { 7029, 10, -4 }, { 18405, 10, -4 }, { 2152, 10, -3 }, { -14021, 10, -4 }, { -269, 10, -3 }, { 14478, 10, -4 }, { -25888, 10, -4 }, { -24176, 10, -4 }, { -3384, 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 "014631CC00000001" }, { 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 { 930878, 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 { 40597, 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 18130774690928290922", "10366900 7 18272375269166056090", "10595046 47 17240771721647242446", "10670039 82 18269855146446508572", "10803635 8 17894625951069189039", "10906281 52 18270420299443695893", "11315181 36 18334300872259844628", "11796584 16 17749109997690402658", "11963148 33 18343016713940681270", "12107183 9 17028231493902161512", "12236239 1 18040152903490442934", "12403259 415 16773515486685766208", "12516196 113 17847061094830567793", "12596602 18 18186515523630210130", "12788726 201 18411140195032659985", "13140716 1 18058163019374452230", "13533116 47 17385437701341418842", "13862211 1 18273210911188715671", "14251752 14 17530955852831325197", "15183329 4 17240480295152256823", "17349148 13 18410578387540590885", "17857418 61 18040150717120071778", "18222031 100 17989210351836752332", "19489759 90 18333731299756892903", "19784866 240 17603581886118244730", "200 152 18333170574369826911", "20028762 73 17632013169321829207", "20511986 3 17676756648157028146", "21033648 29 17060048207993551466", "21236236 1 18059301954955444169", "21267235 1 18272662254564422622", "23402539 116 18201996629816070535", "23536379 177 17022619767016290311", "23557571 272 17846228717716380380", "23559900 14 18262516013130376465", "23569914 152 13556750170471928067", "23569914 2 16593044001455413701", "23569943 247 16628300722215624870", "26918003 58 18407758144737107399", "3004659 81 17894631431658754090", "3009799 131 18271798000482649397", "314173 85 17917716798742660009", "335352 9 18413108373462094157", "339767 52 18335976510980138850", "3411729 13 18127121103921025840", "404807 14 16304830882629690794", "4073 2 16154001256616202858", "439807 62 17676774283630856403", "5104073 3 18340774852938573521", "5283173 99 18259980444927924845", "559249 180 17749098959655885899", "59682541 52 14851873730280764106", "7226269 152 18408041789125944465", "7495541 125 18259986010951819628", "8863177 126 18045794643845597659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47228, 10, -2 }, { 1452, 10, -2 }, { 186, 10, -2 }, { 146, 10, -2 }, { 425, 10, -2 }, { 3, 10, -2 }, { -17, 10, -2 }, { 431, 10, -2 }, { -33, 10, -2 }, { -104, 10, -2 }, { -85, 10, -2 }, { 176, 10, -2 }, { -5, 10, -2 }, { -123, 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 { 1021973, 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 { 2631, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 6, 7, 4, 3, 8, 2, 5 } } } } }, 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 { "34", "1 -0.11", "10 0.62", "11 0.69", "12 -0.15", "13 0.62", "14 -0.18", "15 -0.15", "16 0.14", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.11", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 0.03" } }, { 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 { 24, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 17 20 21 22 23 24 rings", "6 5 6 9 10 11 13 rings", "6 7 8 12 15 18 19 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }