11343137 -OEChem-04262403443D 98101 0 1 0 0 0 0 0999 V2000 -4.4623 1.8550 0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.0033 -1.3182 3.0076 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -3.3359 -1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -1.2434 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -3.3167 0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -0.2177 2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 1.5468 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 0.7451 -4.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 -3.4340 1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -2.0179 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -4.6421 1.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 4.0497 1.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 -1.3607 1.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 1.6395 -2.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 -3.1525 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -1.9405 -1.8448 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2705 -2.7649 -0.6363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6421 -3.3822 -0.5006 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3960 -1.1051 -1.9367 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5514 -2.5637 0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9428 -1.6706 -2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -4.8284 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -1.1815 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 0.3899 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 -0.4719 0.8438 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3798 0.8698 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2598 0.9930 -2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 -2.7395 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -1.7146 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -1.8206 0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2848 1.7835 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 2.5662 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 1.5224 -2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -1.3881 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 2.7189 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 2.4281 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 3.3042 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 2.8388 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -4.2442 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 -3.4865 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 3.5201 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 4.2817 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 5.0612 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 4.3304 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 3.7929 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 4.5105 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 -2.3067 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 4.5911 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0704 -2.7522 2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 5.0616 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -2.6254 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -3.4794 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -1.4755 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 -2.4756 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -2.5507 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -0.8730 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -1.3437 -3.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -4.8513 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -5.3461 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -5.4075 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -0.6035 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -1.2920 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.8626 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 0.5957 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 0.6358 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 -0.9366 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 0.2566 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -1.1126 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 1.6206 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 1.3175 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 2.4521 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 0.6539 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -1.4445 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 -0.3518 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 -2.0232 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.8570 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6430 2.9307 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 3.1948 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 1.8706 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 3.1624 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -4.3371 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -5.1974 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 -4.0605 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 3.4170 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 5.2832 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 6.0478 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 5.2527 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 -1.7354 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0335 -1.6698 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 5.6624 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 4.0753 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 4.2682 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7045 -3.3114 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8520 -3.4081 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 6.0384 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 5.0942 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 4.8419 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0262 -2.0116 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 49 1 0 0 0 0 2 98 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 67 1 0 0 0 0 7 26 1 0 0 0 0 7 36 1 0 0 0 0 8 27 2 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 40 2 0 0 0 0 12 45 1 0 0 0 0 12 50 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 13 66 1 0 0 0 0 14 27 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 30 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 27 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 31 35 2 0 0 0 0 31 69 1 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 41 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 42 2 0 0 0 0 37 80 1 0 0 0 0 38 45 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 47 1 0 0 0 0 41 44 2 0 0 0 0 41 84 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 44 48 1 0 0 0 0 45 46 2 0 0 0 0 46 87 1 0 0 0 0 47 49 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 49 93 1 0 0 0 0 49 94 1 0 0 0 0 50 95 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 M END > 11343137 > 1.2 > 1 19 15 4 24 25 21 18 17 13 5 23 9 20 14 11 6 16 3 10 7 12 2 22 8 > 56 1 -0.18 10 -0.57 11 -0.57 12 -0.36 13 -0.73 14 -0.48 15 -0.66 16 -0.04 17 -0.05 18 0.09 19 0.38 2 -0.41 20 0.28 21 0.09 24 0.06 25 0.58 26 0.42 27 0.57 28 0.78 29 0.66 3 -0.3 30 0.36 31 -0.29 32 0.12 33 0.3 35 -0.15 36 0.28 37 -0.15 38 0.18 39 0.3 4 -0.43 40 0.57 41 -0.15 42 -0.14 43 0.28 44 -0.28 45 0.08 46 -0.15 47 0.06 48 0.14 49 0.23 5 -0.43 50 0.28 51 0.1 6 -0.68 66 0.37 67 0.4 69 0.15 7 -0.56 76 0.15 8 -0.57 80 0.15 84 0.15 87 0.15 9 -0.57 98 0.18 > 11 > 12 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 3 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 32 37 38 42 45 46 rings 6 5 13 20 23 25 28 rings > 50 > 8 > 0 > 2 > 0 > 0 > 1 > 2 > 00AD152100000001 > 176.1956 > 60.954 > 10305334 12 18055345839183766693 10677394 353 18339659900956018137 12422481 6 18049164668712391249 15200665 1 18264193722061901935 15347590 135 18042117812410977602 19319366 153 15818209971554503638 20764821 26 18340485552600339076 22223350 30 18048338668901516473 392239 28 17906731397654725349 463206 1 18270107995297821024 50080093 196 17551210896813363964 > 961.06 15.59 9.03 2.88 0.58 4.71 -1.92 -10.74 15.23 -2.74 3.38 -2.96 -0.17 2.24 > 1977.987 > 557.9 > 2 5 10 $$$$