76335392 -OEChem-05142406583D 67 70 0 1 0 0 0 0 0999 V2000 2.6387 1.1877 2.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 2.7995 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 0.3435 -0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 0.5917 -1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -3.1444 -0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -0.1752 -0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 -1.5142 0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 0.3692 0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1491 -0.5374 0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3701 -0.7434 -0.2967 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5722 0.9352 -0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8790 0.1101 1.6053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8128 1.7693 -0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7712 -1.1184 1.4071 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0990 1.2807 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.9659 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.5100 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -0.8015 0.1468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6712 0.1270 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -2.1562 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -2.3371 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 0.0141 -0.1882 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3888 -0.9613 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -0.8748 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 1.8781 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 2.3737 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -0.1176 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 -0.5126 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 0.4496 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 -0.0446 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 0.3537 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -0.7035 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4217 1.0195 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -0.0833 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 1.9109 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 -1.2988 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 2.9852 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 1.9238 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -2.4441 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -1.8033 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 -1.7014 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -2.5506 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -3.2153 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 -0.4893 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -0.4641 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 -1.8009 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -0.1091 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -1.8291 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -0.9874 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 1.2173 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 2.8456 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 2.0472 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 3.2605 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 2.0011 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 2.7116 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -0.6392 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 0.9303 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 0.9043 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 3.6529 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 1.5026 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 -0.0517 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3961 -0.7306 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5831 -0.0364 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 0.9522 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 -0.6932 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 0.8396 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 0.8259 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 58 1 0 0 0 0 2 13 1 0 0 0 0 2 59 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 41 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > 76335392 > 0.8 > 1 5 4 7 3 2 6 > 22 1 -0.68 10 0.06 12 0.28 13 0.28 18 0.06 19 0.45 2 -0.68 20 0.45 21 0.06 22 0.28 27 0.28 28 0.66 29 0.28 3 -0.43 30 0.06 4 -0.57 5 -0.57 58 0.4 59 0.4 6 -0.56 7 -0.57 8 0.06 > 6.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 15 25 26 hydrophobe 6 8 9 10 11 13 16 rings 6 9 11 15 17 22 23 rings 8 8 10 12 14 18 19 20 21 rings > 31 > 9 > 0 > 0 > 0 > 0 > 1 > 4 > 048CC92000000001 > 113.375 > 60.953 > 10076449 9 17917717911508422164 10366900 7 18187366523865245353 10906281 52 18262530186210840352 11963148 33 18335974351029444059 12011746 2 18410573993910346802 12236239 1 18041276586946091510 12403259 415 18200860829888635481 12553582 1 18339907273776308173 12788726 201 18271806783669456617 12838862 33 18338778083486848821 13140716 1 18196923599325015475 13224815 77 18336541621470694059 13583140 156 15357705188515675505 13782708 43 16128363887698014990 1454969 45 18334013899635266077 14790565 3 18409171017622339956 15131766 46 14781264339950864094 15439362 3 18045504381165852524 15849732 13 18335140916713627942 15927050 60 17693653027972057429 1601671 61 18338230475625996728 16945 1 18337378405574911033 17349148 13 18261103063663732915 17492 89 18120646938664257155 18608769 82 18338237171406768755 18681886 176 18409164445789412744 20028762 73 18059849623674131543 20105231 36 18271815639639644655 21033648 29 15625647311602583955 21150785 3 18040436598680441636 21267235 1 18343304786228503621 21521721 280 18342741857797495928 23559900 14 17417800811680483216 3178227 256 18410019865962261131 335352 9 18413105083211086583 34797466 226 17418092148709395624 350125 39 18411415116279633901 4093350 32 16845573158476535568 4098825 35 16128383648705217922 4325135 7 17967249802407058327 484989 97 18191312778466721579 5104073 3 18196640818546261851 57527306 92 16877661288552004428 58260988 647 16486707874707643958 59755656 215 18202846543324490847 59755656 520 13183013021733380469 > 596.88 15.25 2.39 1.46 1.52 0.1 -0.29 -0.8 6.64 -0.6 -0.2 1.1 -0.11 -0.61 > 1267.804 > 329 > 2 5 10 $$$$