9612261 -OEChem-05181316483D 40 41 0 0 0 0 0 0 0999 V2000 5.6891 -1.3695 0.1108 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8873 -0.3895 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 2.0453 -0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 0.0965 -0.1249 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5140 -1.9602 0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 1.0423 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -0.0494 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 0.4447 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 -0.7234 -0.0125 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8597 0.6853 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 0.1000 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5739 -0.0390 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 1.6593 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 -0.6595 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 1.3000 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -1.0188 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 0.8280 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2394 -1.6838 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 -0.1153 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6593 -1.6444 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1048 1.1178 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 -0.2523 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 1.0422 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -0.4562 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 2.0270 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 -0.6268 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -0.4298 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 2.7079 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -1.4533 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9824 2.0674 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 -2.0684 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5924 -1.9983 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1660 -2.4083 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -1.0515 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9669 -2.6256 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3522 -1.3333 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7516 -0.9137 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 2.0400 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 1.9025 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 -1.5263 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 24 2 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > 9612261 > 1 > 1 22 8 18 16 25 15 13 9 3 17 19 4 5 26 12 2 7 21 6 20 23 14 24 11 10 > 32 1 -0.08 10 0.1 11 0.43 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 0.28 19 -0.05 2 -0.36 21 -0.15 22 0.12 23 -0.15 24 0.47 25 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.37 38 0.15 39 0.15 4 -0.52 40 0.06 5 -0.52 6 -0.87 7 -0.37 8 -0.51 9 0.96 > 9 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 5 1 19 21 22 23 rings 6 10 12 13 14 15 16 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0092ABE500000001 > 62.7751 > 55.907 > 10299344 5 18410857659151417354 106641 1 17704070715628968056 11135609 99 18340207522525016567 11315181 36 18341897381723681009 11463208 3 18272092677957622694 11524674 6 17060336331601021439 12089408 11 18408606954676010696 12091667 2 17167866340068247697 12592606 108 18409166618868401484 13533116 47 16805877395794900520 13885169 127 18336265652246918057 14118638 360 15574984036103035105 14123256 10 17530684303297247202 14150022 121 16630255719068109233 14202775 3 18343026571338764750 14251764 18 18410577301509775377 14251764 46 18410856559645064330 14344974 52 13045950140261621327 14933364 13 18409167697353929920 15183329 4 11169911680299768020 15198563 99 16009022839578730095 15510794 2 18060142007197295583 15690457 1 18411698794268735774 15716309 27 18343582949458375021 18335252 98 18202567271723882270 21095086 128 18412825785039229778 21267235 1 18335985346566506689 21315763 28 18410293605539587716 22224240 67 15985099709100886020 232437 2 18412265038609811587 23559900 14 18190178074393808865 246663 6 18202004334607584463 249057 3 15791738524276474202 335352 9 18187088369241002646 33684 2 18410292510174740491 4073 2 17894919580919554898 4325135 7 18259985976766037510 59521270 166 18261106354421071831 59682541 35 17489584580178798122 636775 8 17386012819380808555 67123 10 18410856572524691460 8209 1 18260268542828049480 9663363 56 15213017168351933564 9953998 17 12463568491988339941 > 454.36 33.99 1.71 0.63 6.91 0.05 0.01 15.55 2.29 -1.12 0.09 -0.32 0.05 -0.72 > 937.305 > 260.5 > 2 5 10 $$$$