6224088 -OEChem-05072405203D 56 59 0 0 0 0 0 0 0999 V2000 -5.5170 1.9504 -0.6030 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3019 2.9681 0.8682 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -1.2980 1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -3.0491 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 0.4810 -3.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -1.1770 -2.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -1.5316 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 -0.3441 0.5632 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 0.6468 0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 0.3553 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -0.6143 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 0.5173 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -0.3679 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 0.9321 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0887 1.3982 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9769 0.1471 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -1.7260 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 -1.9595 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 0.2640 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.0814 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 0.0303 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3311 2.0267 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1518 -0.4954 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4782 1.3693 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3919 0.1246 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.0606 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.1487 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.4414 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 0.7404 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -3.8972 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 1.9171 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 -0.3466 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 2.0068 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 -0.2568 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6749 0.9200 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 -0.8118 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 1.8541 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 1.2018 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -2.3792 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 1.1312 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 0.7227 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4060 2.9984 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0961 -1.4679 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4498 1.8384 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2949 -0.3716 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 0.7239 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 0.0728 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 1.4820 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 -4.3612 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -3.3726 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -4.7091 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 -1.2895 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6886 2.9229 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3768 -1.1023 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.1347 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6799 0.9900 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 30 1 0 0 0 0 5 26 1 0 0 0 0 5 55 1 0 0 0 0 6 26 2 0 0 0 0 7 28 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 13 36 1 0 0 0 0 14 26 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 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 33 2 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 33 35 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 56 1 0 0 0 0 M END > 6224088 > 1 > 5 44 64 78 45 34 49 69 71 11 27 59 66 57 13 20 35 33 17 24 50 60 62 39 12 81 41 18 77 53 58 70 51 9 55 52 80 75 19 63 30 42 29 38 6 26 28 65 76 43 40 74 61 68 36 72 67 31 54 22 73 16 3 15 21 8 10 46 25 47 56 37 79 7 2 4 14 32 48 1 23 > 49 1 -0.08 10 -0.09 11 0.03 12 0.33 13 -0.18 14 0.2 15 0.04 16 0.23 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 0.34 28 0.57 29 0.12 3 -0.36 30 0.28 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.37 5 -0.65 52 0.15 53 0.15 54 0.15 55 0.5 56 0.15 6 -0.57 7 -0.57 8 -0.57 9 -0.55 > 10 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 6 26 anion 5 1 8 12 15 16 rings 6 11 17 18 19 20 21 rings 6 15 16 22 23 24 25 rings 6 29 31 32 33 34 35 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005EF8D800000005 > 110.3402 > 61.043 > 10 15 15646771193820943088 10165383 225 18411419509962755483 10369192 42 18334853909465722439 10483366 6 15195567896674612742 106641 1 13262399968491585240 10670039 82 14333129642597991443 10674148 151 14620791587447613051 10930396 42 15791729715773544269 11456790 92 7853568063493689583 12013929 94 18341333384178158035 12202916 173 8862942792486081225 12522641 33 18202286883284519255 12664476 115 17676488355025929124 12758862 56 12103554278128609375 13560911 43 14490473088889048420 14664723 55 18201726162756565632 15183329 4 15913323581096422675 15320295 40 11530482229399372127 15347590 135 14562524063982004328 15510800 12 12391512040079858540 15530121 191 18408316696650500713 15706992 2 17531257148939929008 15773216 30 18200318693405578094 15840311 113 17967819332376912710 16664035 7 14490189406463334239 1754911 235 18413669119184851105 17686467 74 17603588548050390257 18603816 31 12247384692572090805 19302320 297 17531245102585792820 20105231 36 16845572037521667951 2026 5 11815907734346668300 20505436 4 18261105288431432402 21792934 111 7853572383909470514 23559900 14 14044872945821436554 23576562 1 18269268148085044324 24771293 8 17530967948050295477 249057 3 16343697755240187680 25269216 80 17774712182078390007 2835820 33 17894638093458908203 44280117 145 18044381753738797834 474113 269 9007061270421827032 5028188 123 17775280595430086461 59682541 35 16660366982448826841 6081469 158 15698002920874402424 6126387 218 8646774387359904123 6703917 75 18342462517530456915 9689198 14 18410856551049861484 > 677.55 33.75 2.54 1.71 22.47 1.33 1.14 -24.06 1.12 1.91 0.5 -0.47 0.12 0.84 > 1464.397 > 375.1 > 2 5 10 $$$$