72678399 -OEChem-05112417143D 57 62 0 1 0 0 0 0 0999 V2000 3.9589 -3.2124 -1.2989 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 3.5375 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 3.6694 0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -3.7847 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -0.9080 1.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 2.5657 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 0.6861 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 -1.7755 0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 0.1830 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 -0.3879 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -0.8715 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 1.6251 1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.0074 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 2.5375 0.3452 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6959 1.1095 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 4.3972 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 3.4664 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -1.1617 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 4.9297 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 3.9120 -2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -2.2816 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -0.6923 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 3.3036 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -2.5565 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 -2.3451 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 -1.5464 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -3.4212 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -2.9218 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -2.7999 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -2.0376 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -3.2112 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 0.3583 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -1.1422 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.8149 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -0.5165 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 1.8042 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 1.8176 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 2.9958 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 5.0865 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 4.6107 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 5.9475 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 4.2446 -3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 2.9094 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 -2.9112 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -2.7292 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 1.2898 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 4.2258 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 2.7110 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -2.9793 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -1.0958 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -4.4947 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 4.1605 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -3.1239 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -1.6439 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -4.0393 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 -2.6128 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 -2.6479 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 25 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 72678399 > 1 > 1 27 35 44 34 7 42 5 39 43 9 18 30 31 40 20 33 23 41 37 29 32 8 14 22 11 25 19 3 36 24 10 16 26 12 28 21 13 17 2 4 6 15 38 > 42 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 17 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.45 22 -0.15 23 0.28 24 -0.15 25 0.2 26 -0.15 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 46 0.27 49 0.15 5 -0.69 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 > 7.8 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 29 30 rings 5 7 13 15 18 22 rings 6 18 22 24 26 27 28 rings 6 6 9 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBFF00000001 > 81.8531 > 66.156 > 10554248 39 18123731309878658431 10940486 97 18411705344436838077 11014199 57 18412263943229530138 11045515 52 18335140852252175108 11315621 246 18196381316912731830 11488393 25 17831029287653808298 12160290 23 17766803205665531099 13009979 54 18060427940814406915 13540713 5 18128550439003427275 13757389 114 18124889957723747805 13911987 19 17687457971133891253 14114211 68 17539422328931247671 14114211 80 17550673209847469977 14790565 3 17335347030232810233 14840074 17 17684111092425447328 14863182 85 17837477923171093424 14910302 57 17983013341753810566 15463212 79 17900267399150094714 15575132 122 17466240630056661572 15961568 22 18335135436968548752 15968369 26 17688297306611893702 19958102 18 17763745391083462478 20101258 96 18263098663781929667 20600515 1 18129390297492162972 20775438 99 17688536763823263436 21344244 246 18193277627483592046 21716022 299 18194975251366105541 22907989 373 17755568352823959452 23559900 14 18197203966126758947 23576562 1 18260543429836891781 24180151 248 17969496203541519525 255183 313 17910974456096967889 255183 451 18270679895604384767 26353 1 18335700529435196772 3388396 114 18044124391583603020 4280585 95 18337096909303043570 44344687 77 17690884388768677535 46194498 28 17825931896223775367 5081480 168 17970324083894156687 57527306 92 17026022635161562732 6700243 42 17701007416716860134 70251023 43 18339082708743798411 > 604.28 9.9 7.63 1.73 6.96 7.33 -0.41 -16.65 -3.91 -2.53 -4.11 0.64 1.27 -1.71 > 1313.09 > 336.7 > 2 5 10 $$$$