51753525 -OEChem-05102415483D 67 69 0 1 0 0 0 0 0999 V2000 -0.5825 2.1597 1.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 2.3041 -1.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -1.5232 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 1.6396 -0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 0.5811 0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 2.5656 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 3.0769 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 1.9322 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0714 2.0058 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 0.8629 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 1.3984 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 0.5000 -0.3331 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9861 1.5130 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -0.8974 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -0.3631 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 1.5225 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -1.8335 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -1.2459 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 1.5436 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.6010 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -1.6395 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -3.1182 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -2.5304 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -3.4667 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -1.4833 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 2.5719 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -2.9565 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -4.8398 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 3.5960 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -3.6971 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -2.7797 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 3.4226 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 3.9302 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 3.4446 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 1.4929 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 2.7178 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 2.4480 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 1.2141 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 -0.0010 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6895 0.5034 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5350 0.5900 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 2.1594 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 1.0301 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 0.8419 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -0.5209 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 0.0800 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -0.5531 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.7667 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.5785 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 2.4269 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 3.5962 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -3.8509 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -2.7896 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -2.3685 -3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -1.0520 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -0.7774 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 2.7745 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 1.5742 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -3.3487 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -5.1265 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -5.5817 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -4.8873 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 4.6098 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 3.3995 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 3.5589 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -4.7665 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -2.8560 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 27 2 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 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 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > 51753525 > 1.2 > 1 109 45 51 69 106 65 30 23 5 55 44 117 87 19 32 118 40 119 47 100 4 113 57 43 42 82 21 120 50 105 86 98 97 110 54 80 115 31 38 53 41 6 36 103 108 8 20 29 28 92 88 70 64 78 83 112 10 96 121 61 16 90 48 94 14 72 71 12 26 75 2 15 104 76 67 116 77 102 52 101 81 27 60 59 24 18 17 56 63 107 85 34 13 66 11 58 73 84 37 74 3 62 25 35 9 89 91 22 33 99 93 111 79 95 46 114 68 49 7 39 > 30 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 0.57 17 -0.14 18 -0.15 19 0.06 2 -0.57 21 -0.04 22 -0.15 23 -0.15 24 -0.14 25 0.14 27 -0.15 28 0.14 3 -0.28 30 -0.15 31 -0.01 4 -0.73 43 0.37 47 0.15 5 -0.66 52 0.15 53 0.15 59 0.15 6 0.3 66 0.15 67 0.15 > 12.2 > 8 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 donor 5 3 21 27 30 31 rings 6 14 17 18 22 23 24 rings 6 6 7 8 9 10 11 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B23500000001 > 60.7812 > 40.597 > 10190206 1 18197486535818782477 1100329 8 18339077077925680506 11513181 2 18343585140240557959 12058002 1 17199971967766841386 12788726 201 18049429633064663602 12930653 34 18337394966963653122 13140716 1 18268440036083858857 14790565 3 18338801083026019824 15439362 3 18336824174411161596 15927050 60 18411981381668466918 17349148 13 17985547750130086529 20028762 73 18056748841996334727 20642791 105 18193833979993362872 21033648 29 17095804309450533189 23559900 14 17904193738156504681 283562 15 18121496027722449218 4409770 3 18267301126699945013 6669772 16 18408887321624784716 > 610.4 11.03 6.11 1.36 4.23 4.12 0.41 -14.95 0.09 1.46 0.33 -0.64 0.17 -0.13 > 1274.493 > 344.7 > 2 5 10 $$$$