678181 -OEChem-05201315013D 35 36 0 0 0 0 0 0 0999 V2000 -4.3684 -1.4666 -1.0471 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -1.3057 1.1152 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 0.3457 -0.1126 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 0.6994 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 -0.7723 0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -0.3415 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 1.3223 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 -1.3944 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 0.2701 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 1.7035 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 1.1047 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -1.7770 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 0.2020 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 1.4597 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -0.3538 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 0.9039 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -0.0029 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -0.5970 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -0.8769 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.0972 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 1.8646 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 2.0515 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -1.9371 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -2.1234 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 0.7718 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -0.1653 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.4654 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 2.2240 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5970 -1.3147 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -2.2919 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -2.5276 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -0.0746 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 2.1655 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.0559 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 1.1836 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 M END > 678181 > 0.6 > 1 5 4 3 2 > 22 1 -0.34 10 0.41 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 1.16 2 -0.34 3 -0.34 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.81 5 -0.81 6 0.27 7 0.27 8 0.27 9 0.27 > 4.2 > 4 1 4 cation 1 5 cation 6 11 13 14 15 16 17 rings 6 4 5 6 7 8 9 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000A592500000001 > 36.7843 > 20.299 > 11046707 91 18272650134177431512 11132069 177 16200434680376184205 11578080 2 18198600238161649832 12236239 1 18342459239911208080 12596602 18 17060334154158304746 12633257 1 15697703875022608978 12839892 36 17203608211570169599 13167823 11 18409730664033201989 13214271 11 11383826082720680513 13288520 33 18340487772950270070 13551218 46 17916870119039477342 13675066 3 13326580665333338353 13862211 1 17917424359088976399 1420 369 18342739594328774494 14252887 29 17917436406477327790 14576447 43 18260830355042606770 15188451 53 16343124935974231431 15375462 189 18343580763478380792 17834072 33 18410294722383792748 17862501 102 18202565085553567997 17870717 6 16370729218765939339 1813 80 18336559235152992908 18186145 218 15357694223553943581 193927 3 18340216214984772902 19422 9 18412549782246532168 19784866 240 18333736784356283398 200 152 18333732416142584128 20112054 13 11959727175041940264 20279233 1 16225768519186044584 20374829 77 17603580820359407923 20621476 21 17023767722150333299 20645477 56 11169921575577525889 20645477 70 17967813856024409308 20871999 31 15719666567825613596 21267235 1 18411426085758080662 212847 35 8502654797069196622 22646028 1 18342454854654452093 22646028 28 18411699872405481034 23227448 37 9367052363924152833 23379529 103 16084492425052785891 23402539 116 17275098427928443717 23402655 69 10737289043669024314 23557571 272 16081081550640405014 23559900 14 18261671575009485064 23596394 208 17095515180657029610 26918003 58 18410009931649969155 2838139 119 11239179753456971475 2871803 45 17894346662125233098 3004659 81 18113616768515638810 312423 11 18338530676665886372 314194 84 18411983593645163602 351380 3 18412825789302723974 4028521 119 11963394033272141078 4072396 5 17632863010363274453 42 15 17989205940921117916 465052 167 18342182214784438415 474 4 18122344846684570064 4921388 177 16081659975524615147 4990 188 16371003039899931781 5104073 3 17631454626035852035 542803 24 8070028874055242204 559249 180 18338795585763410065 573450 72 18131354089804959417 602551 16 16702295797764939366 76465 3 18201431536805876031 7970288 3 18342171176534501542 83771 10 18409728448183764988 > 338.65 11.4 1.68 1.01 2.06 0.04 0.01 5.98 -0.12 0.77 -0.15 -0.47 0.04 -0.77 > 706.206 > 194.2 > 2 5 10 $$$$