197044 -OEChem-03282417063D 92 94 0 0 0 0 0 0 0999 V2000 -3.7626 1.1122 3.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 2.2364 2.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -1.0775 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 0.6115 -1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -2.6498 0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -2.3392 0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 1.2126 2.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 3.8133 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 2.1480 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -3.8402 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -1.8954 -2.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 4.4716 -1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.7941 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -0.1031 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -0.0241 2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 1.3447 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 0.1063 2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 1.1831 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 0.9005 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 2.6469 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -1.8573 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -1.2180 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 1.6731 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 2.5148 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -1.9518 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 -0.9587 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 -1.0781 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 0.2567 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1572 -1.5534 3.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 0.0352 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 0.1326 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -0.6377 2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 1.7961 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 3.1107 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 2.2690 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 2.9879 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 -2.9987 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -2.0439 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 -2.9634 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -3.3095 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 3.6120 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 3.2073 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.5423 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -4.0435 -1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0703 3.3471 -3.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -3.4674 -4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -5.2889 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 2.9062 -5.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 0.2718 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 1.6258 3.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 3.0054 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 3.4293 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 -2.2355 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -2.1614 3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 -0.8760 4.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5930 -0.6017 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 0.7794 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 0.5652 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -0.7940 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 0.4986 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 0.8624 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -1.5836 3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 0.0617 3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 -0.8301 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 1.0485 3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 1.9584 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -1.9255 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 -3.5392 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 -3.9657 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -3.0481 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -1.7950 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -0.1525 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 3.8415 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 2.1666 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 1.3056 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -4.5872 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -2.9967 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -4.3263 -2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -3.3735 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 4.3254 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 2.5846 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 2.7480 -3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4093 4.3890 -3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -4.0319 -4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -3.8882 -4.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -2.4303 -4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -6.0053 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -5.7787 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -5.0404 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 3.0160 -5.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 3.5114 -5.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 1.8560 -5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 65 1 0 0 0 0 2 18 1 0 0 0 0 2 66 1 0 0 0 0 3 27 1 0 0 0 0 3 71 1 0 0 0 0 4 28 1 0 0 0 0 4 72 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 33 1 0 0 0 0 7 75 1 0 0 0 0 8 34 1 0 0 0 0 8 80 1 0 0 0 0 9 35 1 0 0 0 0 9 81 1 0 0 0 0 10 37 2 0 0 0 0 11 38 2 0 0 0 0 12 41 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 33 2 0 0 0 0 23 35 1 0 0 0 0 24 33 1 0 0 0 0 24 34 2 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 28 2 0 0 0 0 26 38 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 43 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 44 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 42 45 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 46 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 47 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 45 48 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 M END > 197044 > 1.4 > 1 24 35 26 28 8 33 34 7 29 15 38 36 32 39 23 31 43 27 42 3 22 10 14 11 19 6 21 37 41 2 25 17 18 30 13 5 16 9 40 4 20 12 > 45 1 -0.53 10 -0.57 11 -0.57 12 -0.57 13 0.2 14 0.2 15 -0.14 16 -0.14 17 -0.06 18 -0.06 19 0.28 2 -0.53 20 0.28 21 0.49 22 0.49 23 -0.14 24 -0.14 25 0.03 26 0.03 27 0.08 28 0.08 3 -0.53 33 0.08 34 0.08 35 0.08 36 0.09 37 0.49 38 0.49 39 0.06 4 -0.53 40 0.06 41 0.42 42 0.06 5 -0.57 6 -0.57 65 0.45 66 0.45 7 -0.53 71 0.45 72 0.45 75 0.45 8 -0.53 80 0.45 81 0.45 9 -0.53 > 13.4 > 20 1 1 donor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 2 donor 1 3 donor 1 4 donor 1 46 hydrophobe 1 47 hydrophobe 1 48 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 3 13 29 30 hydrophobe 3 14 31 32 hydrophobe 6 13 15 17 21 25 27 rings 6 14 16 18 22 26 28 rings 6 23 24 33 34 35 36 rings > 48 > 0 > 0 > 0 > 0 > 0 > 1 > 1001 > 000301B400000001 > 131.2757 > 101.505 > 10815517 723 18058446681428572310 10842077 115 17974566897201703742 11135926 11 17536596571032027852 11513181 2 17273152395458306862 11991303 11 17096923551957736645 12156800 1 17096376025410619677 12422481 6 18340503191872567289 12977781 61 18120366563135097546 13692114 37 18121224169484463793 15444296 8 17822281418661179211 15448158 6 17769410169352788758 1813 80 18114759233779325633 19315092 285 16837388582422971383 19319366 153 16104170590175257354 20764821 26 18339073908091811718 20775438 99 17834086690124439759 4066623 53 17749660896418914837 463206 1 16908903034717934855 469060 322 18270948146550123748 5080951 261 18189315936206399000 66674814 147 17911782884695883526 > 917.39 11.74 6.49 4.53 8.48 1.94 3.6 4.6 -6.79 -2.89 7.2 -6.17 -1.11 3.29 > 1959.949 > 503.8 > 2 5 10 $$$$