442098 -OEChem-05082411303D 82 88 0 1 0 0 0 0 0999 V2000 -1.1751 -0.3515 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 0.7631 -1.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 -0.0940 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 3.0167 2.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 2.3293 3.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 2.2484 -1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 0.9743 -3.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -3.7962 1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 0.8688 0.6950 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1289 2.1163 -0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3953 1.8773 -1.1117 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5839 1.3396 -0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1275 0.9680 1.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4628 0.7562 1.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4181 1.6285 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -0.3106 -1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1305 2.0782 1.6797 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0430 2.4779 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 -0.3553 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 2.7029 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 1.8059 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -0.1693 2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 2.7577 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -1.6290 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 1.6444 2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.2892 3.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 1.0235 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 3.1735 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 2.8632 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -2.8035 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 -0.3688 4.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 -3.2477 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -3.4200 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 -4.3341 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -4.5066 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 1.1757 -2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -4.9636 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 0.2888 -2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -0.8021 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -2.0267 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -0.5650 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -3.0369 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -1.5754 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 -2.8113 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 3.0164 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 2.7565 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 1.6355 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 0.3080 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 1.2814 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 2.7090 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 2.5900 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 -0.2094 3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 -0.7330 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -1.1401 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 2.1399 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 3.7281 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.1789 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -1.7538 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -1.6308 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 2.6421 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 1.4791 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 0.0022 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 0.9810 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 3.2993 -2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 4.1530 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 3.4612 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 3.1793 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 0.1999 5.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -1.3828 4.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 -0.4384 4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -2.7650 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -3.0730 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 -4.6898 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 -4.9961 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 -5.8093 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -0.1394 -3.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 0.9036 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.2113 -3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 0.3952 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -3.9970 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -1.3858 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 -3.4657 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 36 1 0 0 0 0 7 36 2 0 0 0 0 8 44 1 0 0 0 0 8 82 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 27 1 0 0 0 0 21 29 2 0 0 0 0 22 26 2 0 0 0 0 22 57 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 37 2 0 0 0 0 34 73 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 M END > 442098 > 1.2 > 6 14 12 24 44 31 57 47 54 36 63 41 22 16 29 35 18 8 19 52 61 7 43 3 49 42 1 48 23 10 34 51 46 28 62 45 38 30 58 17 11 26 27 2 55 9 25 37 21 13 39 60 20 59 50 15 56 32 4 33 53 5 40 > 56 1 -0.56 10 0.14 11 0.28 12 0.42 14 0.14 16 0.84 17 0.34 18 -0.29 2 -0.56 20 0.14 21 -0.28 22 -0.29 23 -0.28 24 0.14 25 0.49 26 -0.12 27 0.14 28 0.42 29 -0.3 3 -0.56 30 -0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.66 37 -0.15 38 0.2 39 -0.14 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.08 5 -0.57 51 0.15 57 0.15 6 -0.43 60 0.4 66 0.15 67 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 78 0.15 79 0.15 8 -0.53 80 0.15 81 0.15 82 0.45 9 0.28 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 10 1 2 3 9 10 11 12 13 15 16 rings 5 14 17 22 25 26 rings 6 30 32 33 34 35 37 rings 6 39 40 41 42 43 44 rings 7 9 10 14 17 18 20 23 rings > 44 > 7 > 1 > 0 > 0 > 0 > 1 > 6 > 0006BEF200000006 > 138.5949 > 66.141 > 10581848 31 18271815592595009523 12156800 1 18190168160754558742 14040221 299 18054765327605074434 14856354 85 17619011435675408480 14932702 115 18341908389028541446 15664445 248 17399237941858458581 15815584 197 17559100198207977352 161222 10 18042104588000613370 19309040 13 16519108368473344741 20764821 26 17546996890131649574 21860390 5 10739770710037575902 22223350 30 18412537696103267731 24893989 43 15523208467692232730 35225 105 16482501014180609124 463206 1 18336555949629384374 6679774 75 18115582644083480747 > 858.54 9.85 5.73 3.73 0.77 6.76 2.6 2.12 -4.83 2.8 0.04 -4.06 -1.77 0.49 > 1901.657 > 451.3 > 2 5 10 $$$$