56835304 -OEChem-05072403473D 82 87 0 1 0 0 0 0 0999 V2000 -0.8494 -0.9300 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 0.5042 -2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 4.0429 -2.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.1708 2.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1907 0.3502 1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8513 0.2014 -1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 1.6172 -0.8116 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 1.8171 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 -1.3643 1.6607 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -0.5608 0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 1.1475 1.3829 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3110 -0.2038 1.9009 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8143 1.9712 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 1.9123 -1.6544 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7648 -1.0587 2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 2.0045 2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 0.7809 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 0.9497 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 -0.3839 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -1.8915 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 -0.0364 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5075 -1.6999 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0804 1.3489 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 -2.4180 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 2.8320 -2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 0.6152 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 3.2266 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1574 -0.7680 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 -2.2506 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 2.0441 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -3.6694 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 -2.5949 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.5124 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 -0.0871 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 -3.4990 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1089 1.2981 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -4.2058 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 -0.3703 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 -0.0990 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -0.4569 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 0.0788 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5173 -0.0061 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 -0.2731 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2717 0.4262 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 0.9610 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 0.0105 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 1.8563 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 3.0402 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 2.4396 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -1.9955 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -0.5433 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 1.5123 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 2.9240 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.2966 3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 -1.4460 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -2.7138 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 3.0858 -3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 2.4002 -3.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 0.1817 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -0.1468 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 0.8059 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 3.6156 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 3.3695 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 3.7526 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2064 -1.8488 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 -1.7088 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 3.1224 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 -4.2403 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 -2.3939 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -2.9367 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -3.3864 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9712 -0.6470 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8926 1.8077 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 -3.9173 -3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -5.1765 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 4.6100 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -0.8420 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -0.0422 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -0.6678 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 -0.3388 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0246 -0.3256 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7285 1.4202 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 76 1 0 0 0 0 4 33 2 0 0 0 0 5 41 1 0 0 0 0 5 44 1 0 0 0 0 6 42 1 0 0 0 0 6 44 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 33 1 0 0 0 0 10 38 1 0 0 0 0 10 77 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 31 2 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 36 1 0 0 0 0 30 67 1 0 0 0 0 31 37 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 73 1 0 0 0 0 37 75 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 78 1 0 0 0 0 40 43 2 0 0 0 0 40 79 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 56835304 > 1.2 > 2 9 8 37 47 51 35 39 54 50 25 14 12 16 27 56 33 15 24 32 34 5 53 49 43 3 17 10 26 22 1 6 55 28 40 4 44 42 52 58 57 46 19 36 29 7 30 13 45 18 48 20 11 23 41 38 31 21 > 53 1 -0.56 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 -0.24 18 0.71 19 -0.05 2 -0.57 20 0.42 22 0.05 23 -0.15 24 -0.14 25 0.28 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.3 33 0.69 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.12 39 -0.15 4 -0.57 40 -0.15 41 0.08 42 0.08 43 -0.15 44 0.56 5 -0.36 6 -0.36 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.37 78 0.15 79 0.15 8 0.05 80 0.15 9 -0.66 > 8.8 > 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 5 6 41 42 44 rings 5 8 17 19 21 23 rings 6 21 23 28 30 34 36 rings 6 22 24 29 31 35 37 rings 6 38 39 40 41 42 43 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03633CE800000002 > 143.0981 > 71.296 > 10165383 225 17988647368452215723 10290309 65 18198341749833427255 10391435 84 16845287264047185754 11135926 11 17313379028897993306 11578080 2 15765587891158239195 11621639 254 17749113331154535620 131258 43 17907572884848319551 13726171 33 18193280680942414609 13911987 19 16588291796362017763 14294032 229 18261106328023903216 14394314 77 17676771972295100317 14840074 17 18186519873989033855 14856354 85 18272083928907825607 15274700 242 17313374591964148450 15297060 5 18273215292071558618 15444296 7 18335432278557269821 15484559 13 15516120319563009263 15538507 32 17749683990769776196 44280117 145 18058163020097463814 5265222 85 18342181093433691177 57527306 92 17822011987295083637 6009941 240 17489590069310513142 6523845 18 15719391784640311744 9896288 288 18264493875867694221 > 850.36 20.28 3.75 2.74 42.02 2.12 0.61 -2.3 -3.55 -6.46 2.22 -0.12 -0.78 -1.55 > 1859.31 > 459.6 > 2 5 10 $$$$