6082 -OEChem-03282421243D 32 32 0 1 0 0 0 0 0999 V2000 1.6234 0.8272 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -2.4357 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 1.4559 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.6775 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 0.2791 -0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1847 1.3070 0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1863 -0.1291 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.7650 1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -1.4644 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 0.8579 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 0.4984 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -1.8237 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -0.8423 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -3.7797 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 2.8071 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -0.5951 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 2.2320 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 1.4900 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 0.5660 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -0.1666 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 1.8838 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 2.0173 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 0.8502 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -2.8433 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 1.7961 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -1.1271 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 -4.1043 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -3.9253 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 -4.4174 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 3.4332 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 2.9597 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 3.1368 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 6082 > 0.6 > 2 38 35 7 27 23 42 33 43 20 8 17 26 32 44 22 45 31 34 25 10 41 30 5 39 12 18 29 14 36 37 21 16 9 40 6 19 15 28 13 1 3 24 11 4 > 20 1 -0.68 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.28 15 0.28 2 -0.36 21 0.15 22 0.36 23 0.36 24 0.15 25 0.4 26 0.15 3 -0.36 4 -0.99 5 0.42 6 0.27 7 -0.14 9 0.08 > 4 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 7 9 10 11 12 13 rings > 15 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000017C200000002 > 52.6678 > 35.524 > 1 1 18338799992125627287 13132413 78 16973363565821396584 13294875 104 18128810833568492424 13380537 58 18338802333104349604 13538477 17 17755297117223342446 13839132 238 18342741835900867356 14614273 12 18334287682847906061 14648413 74 18121221982933704571 14817 1 12382699424117411080 15042514 8 17976543028681819210 15076042 46 18190730015549127762 15490181 7 18342464729058851591 15490181 8 18260554411350673063 15852999 172 17971443305036682215 16945 1 18121790687927037551 18410436 195 17333363506977184579 193761 8 18337957770988718423 20510252 161 18270405030381414761 20511035 2 18194126222484356415 20671657 1 18123475973175338381 20871998 184 17623580052337992766 21524375 3 18201715145938279461 21650355 55 17690264333040007714 22112679 90 17327753193099085298 23211744 41 17988644150408387092 23402539 116 17912075354946815839 23419403 2 16900420899625440168 23526113 38 17846510239695027448 23559900 14 18200611198616765134 23598294 1 18191862546653393001 257057 1 16970256925876825638 2748010 2 18336841830942158943 305870 269 18338513049692341976 3071541 12 18123472665823634621 3071541 158 17541670413181503437 7364860 26 18125158234413468847 77492 1 17532085188775567828 81228 2 17838346537467883795 > 286.1 4.29 3.48 1.08 0.3 2.85 -0.04 -3.71 -0.6 -0.66 -0.07 0.88 -0.35 0.21 > 583.793 > 167.3 > 2 5 10 $$$$