2136904 -OEChem-04252409263D 60 64 0 0 0 0 0 0 0999 V2000 5.3484 0.9064 0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 3.2074 -0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -0.2935 1.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 3.0737 -0.9708 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 2.8929 -0.9622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.5661 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 1.7509 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 1.1063 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 2.0416 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -1.4982 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 0.0265 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 1.7529 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 0.3129 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 2.6341 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -2.6540 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 1.2232 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 1.1941 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 2.3495 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -0.1597 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 2.0922 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -2.8793 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -3.4823 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 -0.6644 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 0.2095 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 1.5876 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -3.9516 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -4.5546 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -4.7891 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 -2.1436 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6110 -0.3072 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -5.9349 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0356 0.1292 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 4.2555 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 -1.7768 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 -1.3436 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -0.6741 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 -0.5734 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 3.5363 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -0.8597 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 3.1698 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -2.2767 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -3.3104 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8459 2.2823 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 -4.1292 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -5.2012 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 -2.6856 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 -2.4385 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9928 -2.4759 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -0.9359 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6794 -0.8850 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3408 0.5069 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -6.8291 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -5.7130 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -6.1537 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 0.6465 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 -0.8542 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 -0.0099 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 4.8477 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 3.8440 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 4.9078 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 33 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 2136904 > 0.8 > 1 22 10 34 20 21 25 14 31 33 8 15 6 17 2 29 32 19 28 26 30 35 18 24 4 27 16 23 3 36 11 9 7 13 12 5 > 43 1 -0.36 10 0.51 11 -0.05 12 0.35 13 -0.15 14 -0.15 15 -0.14 16 0.09 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.57 30 0.14 31 0.14 32 0.28 33 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.45 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 0.1 7 0.09 8 0.03 9 0.35 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 4 5 8 9 12 rings 6 15 21 22 26 27 28 rings 6 16 19 20 23 24 25 rings 6 3 6 7 8 9 11 rings 6 6 7 13 14 17 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B4800000001 > 149.0812 > 52.09 > 10050765 1 18192429672265214909 10906281 52 17895772758792887473 11014199 57 17764025766310915032 11135926 11 18410003347897712373 11181472 205 18268993099693471345 11421498 54 18059860532468823465 11445158 3 17605555672667335725 11488393 25 18338809892157600906 11513181 2 18343299254628041103 11719270 70 18411131450579445657 11963148 33 18260822726785752267 12788726 201 17760636367511039914 1361 2 18335984267522445520 13692114 37 18267854167789762075 13757389 114 17834685163805042046 14028597 1 17703522016757045401 14040221 310 17265536224742660452 14705955 166 9725697539985007916 14790565 3 18265614458071663721 15274700 242 18118941810856088976 15297060 5 18199758109956836147 16728300 4 17534594073042627250 17909252 39 18196374714972939154 18365409 1 17908141328302244135 18681886 176 18335696204319533032 19311894 1 17188686979836015903 1979834 28 18341599383263841563 20028762 73 18410572907415424724 20771845 140 18342447162568621907 21133410 32 16377824315550413651 21197605 99 18261396706204055563 21344244 181 18270698557542481084 21344244 246 18269000782915061054 21521721 280 18339647866147204505 2260408 40 17629191611582801427 23559900 14 18120927305412278497 25019877 29 18336266855085766228 38695281 34 18411418453068556187 4017518 198 18341623654989181526 4280585 95 17615962219037324010 4461854 278 18050303749663577379 46194498 28 18193835942751121659 5265222 85 18265905837781049004 59755656 215 18260269624653302051 6669772 16 18341900714354195118 6700243 42 16548356155710899750 9658208 31 18054786449842487216 > 652.44 13.74 7.01 1.11 19.08 9.55 0.02 -7.2 0.68 -9.88 -3.08 -0.63 0.86 0.49 > 1442.793 > 354.5 > 2 5 10 $$$$