71906 -OEChem-05082403143D 62 66 0 1 0 0 0 0 0999 V2000 -0.9850 -1.3509 0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -0.5870 0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 2.5536 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 -1.0449 0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2817 -0.7067 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6693 0.9768 -0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5053 -0.0075 -1.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2625 0.4478 0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0899 0.3817 -0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8792 -0.6844 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 1.3659 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 1.6025 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.2770 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 0.7371 0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2016 -1.2411 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 2.2111 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -0.4382 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -0.9442 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 -1.6156 0.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4965 0.9092 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 1.3680 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 2.0201 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 0.8199 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 -2.9496 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -1.0098 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 0.8390 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -0.4732 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 -3.3276 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 0.7835 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -0.4083 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 -1.7548 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -0.1369 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 0.5968 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 2.2729 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 2.5410 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 1.7593 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 0.4157 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 -1.1431 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -1.5536 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -2.0889 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 2.4266 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 2.0982 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 3.1287 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 -0.1920 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 -1.8534 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -1.7449 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.1290 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 1.8697 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 2.1349 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 2.0208 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 2.9192 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.8483 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 1.6525 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -1.8490 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -3.7294 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 -2.9359 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8672 0.4322 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 0.0743 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 1.6579 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -3.3660 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 -2.6163 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 -4.3165 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 21 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > 71906 > 0.8 > 1 2 > 16 1 -0.56 14 0.14 17 -0.28 18 0.14 19 0.56 2 -0.56 21 0.45 23 0.06 25 -0.14 26 0.06 27 0.49 3 -0.57 4 -0.57 5 0.28 54 0.15 9 0.34 > 4.2 > 9 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 6 14 17 20 23 25 27 rings 6 5 6 7 8 11 12 rings 6 7 8 14 15 17 18 rings 8 1 2 5 6 9 10 13 19 rings > 28 > 6 > 1 > 0 > 0 > 0 > 1 > 10 > 000118E200000001 > 105.9982 > 45.793 > 10 15 18059847377568927768 10319926 262 18410576180465685322 10906281 52 17988095421197639080 11405975 8 18333734645378284344 11796584 16 18260829268168188538 12035758 1 18341630208903267531 12293681 4 18342182137295809177 12553582 1 14490186137749906662 12633257 1 18187363225135299724 13140716 1 18336548316866097381 13224815 77 17703794747180191132 13402501 40 18059852827260375568 13583140 156 18060136578511588002 13675066 3 18201721764735986188 14178342 30 18333737918017107647 14341114 176 18334012783561161768 14420673 8 18263361392018359354 15042514 8 18261114114746532347 15238133 3 18336557005806775860 15375358 24 18060419092859672228 15537594 2 17022897918210774674 15788980 27 18202278109145835272 15840311 113 16270262353744367937 16945 1 18259988150167247485 16988056 13 11156497517845200978 17349148 13 18272083890490574268 17492 89 18116436023666814602 1813 80 17461166723344331327 200 152 16702293538295695077 20600515 1 18335711528388032637 20715895 44 17701819882289101689 22122407 14 16559037099055684985 22182313 1 17845954973100456646 23402539 116 18341603798363666324 23419403 2 17539388239796912157 23557571 272 18339095881155176951 23559900 14 18340221691247488958 26918003 58 18413106156583619066 312423 11 17677057974298397182 3380486 145 17560804385411668235 34934 24 17489581221345444413 4015057 19 17774138189516286169 4073 2 18410854378593235506 4340502 62 18337399240767225619 5104073 3 18339924913138674984 57527293 21 18266194987484080555 59755656 520 18187075132136173455 7226269 152 18272083838603145360 9709674 26 18273220776559633582 9981440 41 17988923323652320863 > 552.75 11.2 2.58 1.63 8.31 0.98 0.39 1.26 -3.68 -3.05 -0.71 0.35 0.36 1.08 > 1202.916 > 297.3 > 2 5 10 $$$$