PC-Compounds ::= { { id { id cid 57345687 }, 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, 40 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 2, 3, 9, 14, 7, 11, 12, 13, 23, 24, 8, 12, 8, 39, 40, 12, 15, 16, 17, 18, 19, 20, 21, 22, 19, 25, 20, 26, 21, 27, 22, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -42767, 10, -4 }, { -55998, 10, -4 }, { -39621, 10, -4 }, { -2401, 10, -4 }, { 40017, 10, -4 }, { 16206, 10, -4 }, { -6004, 10, -4 }, { 5417, 10, -4 }, { -39363, 10, -4 }, { 18523, 10, -4 }, { -11869, 10, -4 }, { 1114, 10, -3 }, { 32805, 10, -4 }, { -30868, 10, -4 }, { 16547, 10, -4 }, { 27641, 10, -4 }, { -8758, 10, -4 }, { -24479, 10, -4 }, { 23687, 10, -4 }, { 34782, 10, -4 }, { -18257, 10, -4 }, { -33979, 10, -4 }, { 49505, 10, -4 }, { 38094, 10, -4 }, { 9603, 10, -4 }, { 29282, 10, -4 }, { 412, 10, -4 }, { -27154, 10, -4 }, { 21812, 10, -4 }, { 41752, 10, -4 }, { -1568, 10, -3 }, { -43707, 10, -4 }, { 44569, 10, -4 }, { 57589, 10, -4 }, { 5426, 10, -3 }, { 40776, 10, -4 }, { 2774, 10, -3 }, { 44404, 10, -4 }, { -46172, 10, -4 }, { -34973, 10, -4 } }, y { { 19289, 10, -4 }, { 1329, 10, -3 }, { 28034, 10, -4 }, { -24048, 10, -4 }, { 25423, 10, -4 }, { -3516, 10, -3 }, { -36958, 10, -4 }, { -43708, 10, -4 }, { 27582, 10, -4 }, { -10659, 10, -4 }, { -1388, 10, -3 }, { -2305, 10, -3 }, { 13305, 10, -4 }, { 6526, 10, -4 }, { -1449, 10, -4 }, { -7885, 10, -4 }, { -1721, 10, -4 }, { -15836, 10, -4 }, { 10532, 10, -4 }, { 4096, 10, -4 }, { 8483, 10, -4 }, { -5633, 10, -4 }, { 28402, 10, -4 }, { 35026, 10, -4 }, { -3475, 10, -4 }, { -14955, 10, -4 }, { 88, 10, -4 }, { -25162, 10, -4 }, { 17353, 10, -4 }, { 5786, 10, -4 }, { 17815, 10, -4 }, { -7342, 10, -4 }, { 28791, 10, -4 }, { 21009, 10, -4 }, { 38164, 10, -4 }, { 30729, 10, -4 }, { 386, 10, -2 }, { 43885, 10, -4 }, { 26782, 10, -4 }, { 36843, 10, -4 } }, z { { 1927, 10, -4 }, { 93, 10, -3 }, { 1314, 10, -3 }, { -16, 10, -4 }, { -88, 10, -3 }, { -801, 10, -4 }, { -47, 10, -4 }, { -531, 10, -4 }, { -12618, 10, -4 }, { -579, 10, -4 }, { 439, 10, -4 }, { -475, 10, -4 }, { -785, 10, -4 }, { 1349, 10, -4 }, { -10868, 10, -4 }, { 9607, 10, -4 }, { 6525, 10, -4 }, { -5193, 10, -4 }, { -10971, 10, -4 }, { 9504, 10, -4 }, { 6981, 10, -4 }, { -4738, 10, -4 }, { 9664, 10, -4 }, { -11566, 10, -4 }, { -18991, 10, -4 }, { 17705, 10, -4 }, { 11994, 10, -4 }, { -101, 10, -2 }, { -19203, 10, -4 }, { 17652, 10, -4 }, { 11911, 10, -4 }, { -9261, 10, -4 }, { 19439, 10, -4 }, { 992, 10, -3 }, { 8194, 10, -4 }, { -21282, 10, -4 }, { -1186, 10, -3 }, { -10233, 10, -4 }, { -20269, 10, -4 }, { -11912, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B069700000001" }, { 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 { 706397, 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 { 40614, 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 { "10411042 1 17474108696399642371", "10498660 4 18201164337852551624", "10670039 82 18191035693083913324", "10937287 8 18411422838224825680", "11135609 187 18337938083338844309", "11135609 201 18129670814933695697", "11370993 70 18410569604332444500", "11477941 20 16830389156057751916", "11640471 11 18042402620160515574", "12107183 9 18335688474079435808", "12173636 292 18267581488721249214", "12403260 363 18339063973875036642", "12788726 201 18053091015349023775", "13134695 92 17688030812523212343", "13140716 1 18335702715157286890", "13583140 156 17533782594579639275", "13590594 115 17474117496533671163", "138480 1 17906172849931804418", "13955234 65 18193283996693667867", "13965767 371 18114174220747514556", "14251764 75 18341346542977264985", "14739800 52 17838034251166263648", "14767858 380 18125702725188549847", "14790565 3 18339931523257152737", "14848178 96 18413106130482070977", "15081414 286 17980484455839573550", "15163728 17 18339940297653636444", "17134986 127 18410582760107591406", "17980427 23 18054198000309591482", "19784866 34 18413388739641020401", "20510252 161 17981052121767462130", "20715895 44 18192418680969111829", "21860390 5 17840022936259850079", "21864079 5 18410577313756386796", "22149856 69 18272378526053948859", "22950370 63 9150900511180870264", "23558518 356 18336259132613793666", "23559900 14 18198058084238713882", "245318 6 17823713038292740789", "283562 15 18268427022338882539", "394222 165 18261103076105972122", "469060 322 17615709747827083762", "474 4 18337953394189846411", "49207404 50 18189076230192265211", "5048184 11 18411422838219654864", "57124632 79 18338790109458711136", "6034566 193 18192169280618257257", "6328613 192 18263087760015785132", "633830 44 18272651225178064589", "6443956 14 17905046954488838190", "7064713 232 18264483052481231276", "7364860 26 18125439709190213122", "7808743 9 18193841680927629912", "84936 182 18271805687767032720", "9981440 41 18337388352381935970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45613, 10, -2 }, { 948, 10, -2 }, { 495, 10, -2 }, { 106, 10, -2 }, { 216, 10, -2 }, { 279, 10, -2 }, { -4, 10, -2 }, { -1247, 10, -2 }, { 71, 10, -2 }, { -9, 10, -1 }, { -36, 10, -2 }, { -36, 10, -2 }, { -64, 10, -2 }, { -62, 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 { 977472, 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 { 2544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 7, 9, 6, 8, 2, 4, 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 { "33", "1 1.45", "10 0.05", "11 -0.02", "12 0.13", "13 0.1", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "39 0.42", "4 0.59", "40 0.42", "5 -0.84", "6 -0.34", "7 -0.42", "9 -0.98" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 9 donor", "3 4 6 12 cation", "5 4 6 7 8 12 rings", "6 10 13 15 16 19 20 rings", "6 11 14 17 18 21 22 rings" } } }, count { heavy-atom 24, 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 1 } } }