53487908 -OEChem-03292409473D 73 75 0 1 0 0 0 0 0999 V2000 -6.5185 0.4659 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 3.3077 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -1.5273 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6745 -0.7627 -0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4331 -0.5212 0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2784 0.7083 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 0.8197 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -2.8638 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -1.2573 -1.1411 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9807 -1.0234 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 -1.7681 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -3.4067 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -2.3726 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 -0.1995 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 -2.5290 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 -0.3722 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 0.2914 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 1.3894 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -0.8880 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 1.8796 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 -0.2360 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -0.7871 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 1.0669 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4083 2.9286 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 2.4539 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 0.2441 0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3550 2.1070 -0.1839 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7896 1.5750 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.2774 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -0.8015 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.4460 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 1.0046 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 1.4056 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 1.6613 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.9882 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 -2.7337 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -3.6320 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -1.4972 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -0.8827 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -2.0474 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -2.5850 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -3.7584 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -4.2856 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -2.2230 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -2.8413 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 0.6542 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -0.6310 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -2.7341 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -3.4051 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -2.4645 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 0.6133 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -0.5500 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 0.6636 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 2.2451 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 1.0142 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -1.8369 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8563 1.0225 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 -1.1033 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 -1.6789 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9553 3.8203 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9540 3.2367 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1357 2.5260 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 3.2376 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 2.8922 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 1.6786 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8737 -0.1421 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 2.3775 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4060 2.3231 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 1.4580 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 2.2436 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 0.4928 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -0.3896 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 3.9380 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 53487908 > 1 > 2 18 10 100 35 24 59 104 47 96 45 69 66 27 98 95 3 43 11 50 86 41 65 19 103 93 21 30 48 76 105 39 63 53 101 25 4 40 34 32 111 54 37 82 44 99 106 38 84 9 72 8 20 55 42 87 5 92 15 14 88 51 46 90 94 58 33 64 52 89 85 16 22 36 17 28 75 7 56 81 79 78 23 60 1 57 49 67 6 26 13 77 97 108 31 12 70 62 91 29 73 71 68 102 61 109 110 83 80 107 74 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 4 > 2 > 2 > 0 > 0 > 1 > 1 > 0330292400000002 > 83.2942 > 50.806 > 10 15 17676491683119090124 10006869 2 18342451522830559552 10369192 42 18410291423811882805 10835480 77 18343020004011066896 11135609 201 18335696148505361803 12035758 1 18040435520706979924 12788726 201 17628915634860249873 12838862 33 17822001009532534597 13540713 4 18339098068059090646 13782708 43 8142085355733570264 14556957 393 15769509706593871072 15183329 4 16988842740152519757 15510800 12 8718829807591038073 18608769 82 18334304197398319787 20554085 129 18272359898269479442 21033648 144 18272654570989489551 21033648 29 18260553333387767306 21315759 40 14345799369980282225 21424621 283 18408321081826641610 21521721 280 18343588425468103850 21585481 104 15912788093306700496 24771293 8 18337388344261538468 2838139 119 18411694422181854828 2916195 48 18407761421781297631 34797466 226 17561091280394546158 4093350 32 17632866313135135668 4169191 19 18273216408493965328 4340502 62 18260547818977027846 504579 68 14548743919595882352 5104073 3 17532658932392968851 5758199 1 18411703200809976241 > 585.07 21.44 3.47 1.43 8.15 0.28 -0.03 -22.31 -4.14 2.54 -0.5 0.14 -0.17 3.16 > 1199.233 > 338.5 > 2 5 10 $$$$