5879 -OEChem-04252405253D 51 54 0 1 0 0 0 0 0999 V2000 4.6642 0.0428 -1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 -1.1113 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.4415 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6936 -0.4171 0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6115 0.7866 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0104 0.7044 -0.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3242 0.9469 -0.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7487 -0.5806 0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5300 -1.7853 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 2.1096 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -1.7702 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 2.1491 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -1.5513 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.8178 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 1.0562 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -0.6111 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -0.2701 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 -1.4593 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 1.2283 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0926 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9837 -0.7514 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -0.3332 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 0.7453 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 0.6800 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 1.0032 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -2.0553 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -2.5917 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 2.9493 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 2.2660 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -1.7310 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -2.7130 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 3.0808 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 2.1833 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -1.5276 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -2.5336 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 2.7492 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 2.0402 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 2.0091 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 1.0766 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -0.5094 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 0.1110 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -1.6107 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -1.6834 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -2.2360 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 1.4812 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 1.5460 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -0.0457 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -0.8089 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 0.0633 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 -1.6750 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 0.9055 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 5879 > 0.6 > 1 > 7 1 -0.68 17 0.45 19 0.06 2 -0.57 20 0.28 51 0.4 8 0.06 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 8 14 17 19 rings 6 3 4 5 7 10 12 rings 6 3 5 6 8 9 11 rings 6 4 7 13 15 18 20 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 000016F700000001 > 66.9933 > 35.614 > 10366900 7 17967811673948849707 10498660 4 18336540530185315869 10759866 29 17895193243049774360 10967382 1 18411696599455785128 11132069 177 18341043099273548080 11471102 20 18411979187182472788 12011746 2 18408881832872871589 12236239 1 17967247577466130378 12403259 226 18341885351209035217 12403259 415 18271799134232774177 12553582 1 18341903982518325792 12788726 201 18194116313794890569 13140716 1 17834395996367896009 13221675 6 18408039636745870946 13224815 77 18060697290607446514 14790565 3 17908430151778873081 15099037 51 18411415086183091093 15163728 17 16010971127845882503 15196674 1 18411696573686130773 15309172 13 18343589542386408547 15375358 24 18411415116079154418 15536298 74 18271802462489517576 15788980 27 18409168788233204226 15848702 151 17489317364540729870 1601671 61 18410010996686080340 16752209 62 18339071606010400537 16945 1 18265898144935036656 17349148 13 17489871548439610607 17804303 29 18413670223017871941 1813 80 13758357786576253216 18186145 218 18059863873984572826 19591789 44 18339075986808587486 19862831 5 18335420153569330064 200 152 17917706916212620917 20645477 70 18338791324887002516 20871999 31 18408606954554483662 21029758 11 18343579642360262185 21267235 1 18412269436461176438 21637258 2 15912772679217142934 221357 26 18412820292266642861 221490 88 18265055910443441979 23175994 123 17132119039078571824 23402539 116 18342450409774744478 23493267 7 18040719155809433203 23559900 14 18272923951444030256 2748010 2 18409722971894786225 2871803 45 18333726922853006188 296302 2 14996284725322419344 3004659 81 18261111812760469814 335352 9 18267582407764960500 34934 24 18410848885044934616 350125 39 18411421688028333985 4214541 1 18411979139806126221 4280585 95 17406279833057341078 4340502 62 16298394517627455249 474 4 17240772830207734212 4921388 177 16226341390445056059 4990 188 18202284688887936052 5104073 3 18411134718907055905 633830 44 17530686519917239582 69090 78 18343578564244278151 7364860 26 18199743811947826152 74978 22 18340763840304776699 9709674 26 18337668745358923899 9981440 41 17325488203963626040 > 420.43 9.17 2.1 1.12 0.31 0.43 0.31 -0.68 -2.44 -0.2 0 0.24 -0.21 0.15 > 896.36 > 232.4 > 2 5 10 $$$$