71180271 -OEChem-05102422513D 52 56 0 0 0 0 0 0 0999 V2000 -8.8277 0.1365 -0.6143 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 -2.1869 0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 1.5218 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 0.1303 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -1.2009 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 4.6518 -0.7042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -0.8359 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 0.4472 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 -0.9242 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 -0.5298 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 0.5755 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -1.9522 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -1.7952 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 -2.3278 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -0.3565 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.3050 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -2.3359 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 2.4603 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 0.6626 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 -1.2090 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 -3.4769 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6127 0.8291 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 -1.0427 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -1.2137 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 2.5292 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -3.4516 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 3.5384 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5091 -0.0235 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -2.3022 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 0.0363 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 3.6582 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 4.6827 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 1.5796 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -2.9540 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.6879 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -2.9886 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -3.2737 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -1.5435 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 1.3300 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 -1.9966 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -4.3689 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9847 1.6177 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7314 -1.7016 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 1.7226 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -4.3258 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 3.5558 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4377 -2.2704 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 0.4441 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 0.8007 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 -0.1658 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 3.7343 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 5.5847 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 8 1 0 0 0 0 3 16 2 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 24 2 0 0 0 0 6 27 1 0 0 0 0 6 32 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 18 25 1 0 0 0 0 18 27 2 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 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 28 2 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 71180271 > 0.8 > 1 19 56 42 45 25 54 26 48 33 50 24 43 3 36 47 29 57 52 18 7 44 10 14 49 9 13 41 58 17 37 46 27 28 55 4 16 20 53 22 30 39 21 31 51 59 35 5 11 23 38 6 40 15 2 32 8 34 12 > 43 1 -0.19 11 -0.15 12 -0.15 13 -0.15 14 0.51 16 0.62 17 0.17 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.17 25 -0.15 26 -0.15 27 0.16 28 0.19 29 -0.15 3 -0.62 30 0.14 31 -0.15 32 0.16 33 0.15 34 0.15 35 0.15 36 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 52 0.15 6 -0.62 8 0.31 9 0.41 > 5 > 10 1 2 donor 1 5 acceptor 1 6 acceptor 3 2 4 9 cation 3 3 4 16 cation 6 15 19 20 22 23 28 rings 6 3 4 7 8 9 16 rings 6 5 17 21 24 26 29 rings 6 6 18 25 27 31 32 rings 6 7 8 10 11 12 13 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E1FEF00000001 > 110.9308 > 50.92 > 10050765 1 18265049314186766699 10290309 65 17689729978995433888 10411042 1 18193269694399954402 10554248 39 18341599457037758941 10675989 125 18339645671735608984 10816530 90 18261390074848214624 11093857 5 17242463943379283163 11135609 187 18192720166525482676 11297010 23 18268422602242516373 11386260 185 18337096926746943197 11621639 179 18042394751997221245 12166972 35 18131068199886497643 12788726 201 17829334584285655434 13008946 119 17552641765422040120 13533116 47 18202281433039319521 13540713 4 18115600394872078747 1361 2 18343022181765786134 13757389 114 17479754718852216088 14068700 675 18130505210840507737 14114211 80 16323457589795417820 14117953 113 18340210782811389108 14725015 67 18336819824552822168 14790565 3 17402619546000391704 14931854 50 18262821596502059014 15183329 4 18337393747325017755 15198563 99 18122917425785163276 15400415 2 17763749093351234576 15439362 3 18194403531759891396 15475509 8 18127419951238062339 15840311 113 18407759253883304981 15890870 6 18336273453247133348 15927050 60 18124033700443779294 16988056 13 18408602574184266268 16994733 274 15140970534116237575 20642791 35 18408318912731221618 21049683 271 18259994768232036756 21365058 113 18339088081420389910 21781055 127 16702039552280907843 22311459 1 18338515240791080859 23559900 14 18410571807893332123 23576562 1 18336546105744080207 244849 19 17749685089943092611 24771293 8 18199448004976004794 24771750 20 18117855514737363492 249057 25 17632585942291834017 249999 5 18339074999018902792 255183 451 18271246027843053700 3411729 13 18189607401070909097 350125 39 18334574603953936973 394071 54 18413103983298551882 4017518 198 17984709072710806668 4093350 32 17489588982783825592 4144715 1 18187650258475015881 5081480 168 18261663814214182173 5104073 3 18113334229114955345 6669772 16 18268995469855308548 9962374 69 18272922843817384047 > 626.37 18.24 5.19 1.1 33.35 5.57 0.1 -6.33 6.23 -11.9 0.36 -0.73 -0.35 2.09 > 1404.329 > 332 > 2 5 10 $$$$