11993740 -OEChem-05092413313D 52 55 0 1 0 0 0 0 0999 V2000 -0.9962 1.4566 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 -2.6190 0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -1.6625 -0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 0.4734 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 1.1092 -0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -0.6352 0.2555 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.3183 1.8374 0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 2.5076 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 3.6298 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 3.2315 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 -0.6154 -0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5989 0.4947 1.3314 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5289 -0.2677 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -1.3729 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -0.2728 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 0.0482 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -0.8288 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 0.2380 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 0.8517 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 -1.2529 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 -1.4332 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -2.1042 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -0.3404 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -2.3208 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -1.5020 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -0.4321 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 1.7818 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 2.7066 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 4.5620 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 3.4112 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 2.8019 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 3.9419 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 0.3148 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 0.6108 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4338 0.3218 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 -1.1907 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -2.3743 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -1.5019 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 0.3328 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -1.1894 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 1.7268 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -1.6571 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 -2.3831 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6830 -0.8808 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -2.9415 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -3.3233 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 1.7753 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 2.3405 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 1.2775 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 1.4914 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 2.8597 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6159 -1.7632 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 27 1 0 0 0 0 2 25 2 0 0 0 0 3 26 1 0 0 0 0 3 52 1 0 0 0 0 4 26 2 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 11993740 > 0.8 > 2 1 11 3 6 4 13 12 9 8 7 5 10 > 35 1 -0.36 10 -0.2 12 0.27 14 0.37 15 0.37 16 0.1 17 0.1 18 0.08 19 -0.05 2 -0.57 20 0.09 22 -0.15 23 0.03 24 -0.15 25 0.47 26 0.71 27 0.28 28 0.1 29 0.1 3 -0.65 30 0.1 31 0.1 32 0.1 4 -0.57 41 0.15 45 0.15 46 0.15 47 0.36 48 0.36 5 -0.37 52 0.5 6 -0.84 7 -0.99 8 0.07 9 -0.2 > 5.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 cation 1 7 donor 3 3 4 26 anion 6 16 17 18 20 22 24 rings 6 5 16 19 20 23 25 rings 6 6 11 12 13 14 15 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00B7028C00000002 > 107.7934 > 60.984 > 10366900 7 17894627054622498755 10906281 52 18337692883333518846 1100329 8 18337113483518405354 11421498 54 12180113268164111239 11578080 2 17843650384640750129 12011746 2 18261109681939557558 12166972 35 18131350838562085609 12236239 1 17989207048938615503 12403260 363 18271809064165533329 12516196 113 18412825789687358616 12553582 1 18408317770433464002 12596602 18 17418372506313776922 12616971 3 18202012066287124273 12788726 201 18187644640256528506 13140716 1 18118972631288197482 13402501 40 18259984872616589996 13533116 47 18198622327662703645 13583140 156 17895195545290149099 13590594 115 18410859836858878297 13862211 1 18408600345101267290 14347329 18 16443888489300785669 14347332 77 18123472670789405118 14466204 15 18337676312785812473 14787075 74 18260270728945245730 14790565 3 18335996319480512756 15081414 286 18339090310788062370 15475509 8 18057068855429060620 1601671 61 18410859841327158762 17349148 13 17988927786233916231 17357779 13 17968087617155506357 17492 89 18123752225593857463 17980427 23 17846505837422146881 18222031 100 18341885299210387874 18681886 176 18130498734035593403 200 152 18343862216943370603 20028762 73 18201997759008049335 20612939 158 18336263552197580837 21029758 11 18410009944693068040 21033648 144 18263639739888820975 21033648 29 17313653945622672997 21236236 1 18335701590128978381 21267235 1 18409459071855692074 21641784 216 17823436924046671300 21709351 56 18412823582306316277 221357 26 18335410262544393623 22182313 1 17969478541797948988 22393880 68 18042668659331232991 23402539 116 18272088271030051654 23559900 14 18267860756015970625 23569943 247 18126292934825527898 24771293 8 18272365421666136416 3178227 256 18261688038035589643 335352 9 18408325518707355990 350125 39 18334298668863059364 3633792 109 18340755027791443509 474 4 18266454502435541985 5104073 3 18262521532199944586 59755656 215 18335991857347141462 67856867 119 18130503158305368105 7471813 234 18059849606029641641 9971528 1 18342736342954031528 > 517.23 12.01 3.2 1.14 2.03 2.26 0.16 -3.92 1.34 -2.29 -0.14 1.76 0.03 -0.83 > 1117.008 > 282.2 > 2 5 10 $$$$