ZINC00593437 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 1.1364 5.6248 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 4.0950 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.4407 -0.0223 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -2.8326 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -2.8665 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -2.9223 -1.6067 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -2.6238 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 -1.9733 -2.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -1.7607 -3.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -2.2656 -4.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -3.0246 -4.1540 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 -2.1606 -5.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.8664 -5.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -0.6432 -3.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 -1.0456 -2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 -0.7984 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 -0.1607 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0806 0.2239 -2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -0.0154 -3.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2801 0.8398 -2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7119 1.0574 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 5.9786 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 5.9829 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 6.0028 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 3.7170 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 3.7412 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 3.9704 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 3.9462 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.4987 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -3.4134 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -3.0144 -5.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 -2.1516 -6.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 -0.9185 -6.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -0.0260 -5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 -1.1025 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7114 0.0374 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1912 0.2897 -4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6813 1.5556 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9850 1.6828 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7986 0.0997 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC00593437 $$$$ ZINC00595262 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -2.7116 1.9108 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 2.3961 0.3889 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 1.8740 1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 3.7690 0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 1.5252 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 2.2224 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 1.5391 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 0.1580 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -0.5401 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 0.1434 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -0.7329 0.5358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 -0.5863 0.1769 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2106 -1.6581 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -0.2690 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -0.7947 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 -2.3368 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -2.7408 -3.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 -1.6979 -4.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 -0.3884 -3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -0.1612 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 0.6100 2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -0.6383 1.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3532 -0.1752 2.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 0.7594 3.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 1.2233 3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 0.9455 4.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 1.7495 5.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 1.7029 5.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5844 0.8563 5.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 0.0514 4.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1068 0.0869 3.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5834 -0.5727 2.6524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 0.8312 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 2.4123 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 2.1972 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 3.3013 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 2.0843 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -1.6190 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 0.8099 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -0.7473 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 -0.3993 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -2.7279 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 -2.6921 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -2.6576 -4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -3.7500 -3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -1.5878 -5.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -1.9855 -4.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 0.2033 -4.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 0.1832 -3.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -1.3060 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5924 2.4101 5.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7893 2.3293 6.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 0.8283 5.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1270 -0.6052 3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 M END > ZINC00595262 $$$$ ZINC00597177 -OEChem-08230709453D 58 61 0 1 0 0 0 0 0999 V2000 4.6266 4.1952 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 3.4627 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 2.4053 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 4.4509 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 4.6071 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 5.5301 2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 6.2591 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 7.1952 3.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 7.8883 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5929 7.6638 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1209 6.7607 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9496 6.0350 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 5.1417 0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4223 8.7974 3.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6184 9.4827 3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 5.7324 3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 6.2646 3.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 6.4462 4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 6.1112 6.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2318 5.5878 6.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 5.3972 4.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 6.2960 7.2234 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 3.8127 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 3.7577 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 2.9464 1.0213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2901 2.4819 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 3.8592 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 3.0213 1.1339 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1295 3.6675 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 1.9645 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2041 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 1.9138 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 2.3774 2.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 4.6784 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 3.4804 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 4.9485 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 2.9794 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 1.8835 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 1.6906 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 2.8886 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2695 7.3717 4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4940 8.2160 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 6.6003 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9031 10.1773 4.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4189 8.7590 3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4456 10.0346 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 6.5298 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 6.8541 4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 5.3292 7.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 4.9896 4.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 3.2761 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 4.2944 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 4.6125 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 4.3494 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 2.4523 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 1.2769 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 1.8288 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 58 1 0 0 0 0 M END > ZINC00597177 $$$$ ZINC00600338 -OEChem-08230709453D 56 57 0 0 0 0 0 0 0999 V2000 -6.2615 5.3600 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 4.9067 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 5.4605 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 5.4283 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 3.4010 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7646 2.7546 0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 2.7142 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 1.3172 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 0.6763 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 1.4213 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 2.8163 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 3.4593 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 0.7317 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -0.4821 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 1.4504 -0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 0.8224 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -0.3915 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 1.6116 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 3.0065 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 3.7422 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 3.0912 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2224 1.6942 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 0.9606 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 3.8772 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 3.3172 -1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3325 5.3771 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 5.9338 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 5.7458 -2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 5.9743 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 4.9884 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 6.4491 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8572 4.9654 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 5.2164 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 6.5431 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 5.0167 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9020 5.1082 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 6.5172 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 5.0309 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 0.7407 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -0.4028 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 3.3917 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 4.5385 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 2.4197 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 3.5091 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 4.8213 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 1.1904 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -0.1186 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1225 5.5083 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 7.0186 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 5.6711 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 5.4276 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 6.8252 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 5.2471 -3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3939 5.6388 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 7.0622 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 5.6473 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > ZINC00600338 $$$$ ZINC00603476 -OEChem-08230709453D 63 66 0 1 0 0 0 0 0999 V2000 0.2481 8.2435 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 8.3848 6.2439 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1627 9.3862 5.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 7.3390 5.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 7.5201 3.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0785 8.5115 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 7.3795 3.9280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2432 8.1015 3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 5.9884 3.4677 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0099 5.2491 4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 5.9909 3.2858 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1484 4.9682 3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5078 6.5543 4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 7.3227 5.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 7.6586 5.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 8.1354 6.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 6.8338 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 5.6496 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 4.5340 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 4.2421 0.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6950 4.0395 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 3.0237 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 2.7668 -1.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3186 1.9022 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 4.0021 -2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 5.2164 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 6.0055 -2.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 5.3925 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 2.5183 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 6.5218 3.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 6.8787 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 8.0159 2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 5.8877 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 4.5582 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 3.6380 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 4.0282 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 5.3423 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 6.2765 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 7.9273 0.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 7.2361 8.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 8.4249 7.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 8.9689 8.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 7.4778 5.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 6.3377 5.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 6.3175 4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 7.7040 6.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 8.3497 7.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 6.4072 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 6.8404 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 7.8543 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 5.3176 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 6.5350 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 4.8477 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 3.6335 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 3.2135 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 2.1506 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 3.8866 -3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 4.1209 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 2.3504 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 4.2518 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 2.6099 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 3.3026 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 5.6398 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 M END > ZINC00603476 $$$$ ZINC00633688 -OEChem-08230709453D 56 59 0 0 0 0 0 0 0999 V2000 -6.3683 3.1764 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 3.1374 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 3.8579 0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 5.2931 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 5.5028 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 3.1791 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 1.8117 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 1.1350 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 1.8136 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 1.1124 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 1.8067 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 3.2425 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 3.8726 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 3.8638 -0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 3.1934 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 3.8680 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 1.1151 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -0.1606 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 -0.5930 0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 0.2011 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 1.7548 -0.1939 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 -0.0908 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -1.4168 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -2.4543 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -3.7669 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 -4.0426 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5596 -3.0101 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 -1.6972 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0348 -0.6817 0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4138 -1.0426 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 -4.7848 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9022 -6.1122 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 4.2123 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 2.6403 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 2.7043 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 3.6095 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 2.1015 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 5.7501 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 5.7543 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 5.0458 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 5.0416 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 6.5706 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 1.2870 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 0.0771 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 0.0543 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 4.9262 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 0.6240 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 -2.2398 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 -5.0657 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6149 -3.2277 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0269 -0.1414 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5805 -1.5859 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6860 -1.6759 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -6.3066 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -6.2158 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.8267 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > ZINC00633688 $$$$ ZINC00645595 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 1.2225 -4.7657 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -4.2753 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -4.7900 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7685 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -2.0897 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -0.7075 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -0.6828 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.0650 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7577 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 2.1824 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 2.1568 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 2.2308 1.4671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.9513 2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 2.1771 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 1.9056 3.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 1.4029 5.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 1.1741 4.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 1.4559 3.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 0.6544 6.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 0.6126 6.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 1.0537 6.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 0.1308 8.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.2170 9.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -0.5042 8.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 0.2298 6.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 0.4481 6.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 1.6872 9.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -0.4333 10.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -5.8556 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 -4.3991 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -4.3918 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -4.6492 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -4.4406 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -5.8799 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 -4.4161 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -2.6392 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -0.1771 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 -0.1332 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.5954 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 2.7018 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 2.5675 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 2.0845 3.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 1.2850 3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 -0.9032 8.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 0.7560 8.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.4996 8.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 -1.5335 7.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 1.7534 9.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 2.2038 9.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 2.1518 8.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -1.4836 10.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.0770 11.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 -0.3568 10.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > ZINC00645595 $$$$ ZINC00645711 -OEChem-08230709453D 53 56 0 0 0 0 0 0 0999 V2000 2.2474 9.1838 4.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 7.8829 4.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 7.5333 4.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 6.1846 5.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 5.2916 5.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 4.0818 5.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 3.7194 6.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 2.4771 7.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 2.1498 7.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 3.0296 7.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 4.2417 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 4.6111 6.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 5.8599 5.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 6.8945 5.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 3.2032 6.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 3.1125 5.0199 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 4.4379 4.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 2.0500 5.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 2.6144 3.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 1.2713 3.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 0.8805 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 1.8329 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.1759 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 3.5668 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 1.4069 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 1.9172 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 1.9913 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 8.3276 4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 8.2960 2.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 9.1852 4.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 9.1577 4.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 9.3277 3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 10.0068 4.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 5.5646 5.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 1.7845 7.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 1.1944 7.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 2.7475 7.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 4.9154 6.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 2.6459 6.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 0.5272 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -0.1689 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 3.9198 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 4.6162 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 0.3189 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 3.0051 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 1.5008 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 1.6090 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 3.0793 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 1.6831 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.6277 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 9.1574 5.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 10.2129 4.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 8.8080 4.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC00645711 $$$$ ZINC00646310 -OEChem-08230709453D 51 53 0 0 0 0 0 0 0999 V2000 3.1329 -0.3193 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.0476 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 1.3103 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 1.0634 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 0.2499 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 0.2687 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.0929 3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 1.9067 3.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 1.8918 2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 2.1192 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 3.4522 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 4.4363 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 4.0864 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 2.7483 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 1.7679 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 5.0528 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 6.4091 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1841 7.3327 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 6.8746 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 8.6678 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 9.5201 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3854 9.2316 -0.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2685 10.1319 -0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9336 11.4057 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1558 11.2584 -0.3083 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8013 12.6368 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9659 13.0495 -1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7770 14.2152 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -1.0944 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -0.3307 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -0.5064 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 2.2840 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 1.2988 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.5352 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.3971 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -0.3636 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 1.1042 4.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 2.5539 4.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 2.5276 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 3.7241 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 5.4773 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 2.4734 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.7261 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 6.6078 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 6.5768 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 9.0341 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3283 13.4377 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7764 12.4116 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7723 14.0227 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8532 14.4632 -3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3243 15.0488 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > ZINC00646310 $$$$ ZINC00712706 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 -6.4814 6.1011 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 5.8159 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 4.6985 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 4.4345 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 5.2929 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 6.4173 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 6.6723 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 7.8886 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 5.0287 0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 3.7188 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 3.2626 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 1.9567 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 1.0752 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 2.2007 -0.1498 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 1.4635 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 0.0944 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -0.3586 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 0.5427 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 1.9023 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 2.3670 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -0.0433 1.1283 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 -1.3323 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 1.0149 0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 -0.2624 2.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 0.8280 3.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3151 1.0439 4.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 -0.2800 5.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 -1.3121 4.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -1.5530 3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7886 6.7198 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6889 6.6275 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 5.1621 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 4.0319 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 3.5616 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 7.0891 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 8.7317 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 8.1290 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 7.6848 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 5.7619 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0041 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -0.6103 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -1.4189 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 2.6014 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 3.4287 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2840 0.5604 4.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 1.7413 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 1.3949 4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 1.7852 5.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -0.1250 6.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 -0.6430 5.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 -0.9389 4.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -2.2477 5.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 -2.2111 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3970 -2.0108 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > ZINC00712706 $$$$ ZINC00714846 -OEChem-08230709453D 51 53 0 0 0 0 0 0 0999 V2000 13.7296 7.0735 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4027 6.2550 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2552 4.9846 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 7.0873 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9431 5.8805 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9778 6.8716 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 6.5357 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2608 5.1921 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2399 4.1971 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5742 4.5469 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8293 4.8247 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 5.6934 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 3.5267 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 3.1815 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 3.9545 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 3.4727 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 2.1631 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 1.5666 -0.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 1.4116 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0158 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.6841 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3886 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 2.0961 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 2.0525 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 3.4805 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -0.6984 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 -2.1244 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5140 6.4806 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7854 7.3444 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1223 7.9786 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0223 4.4015 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3109 5.2555 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0396 4.3917 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 7.9924 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7611 7.3583 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4725 6.5042 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2724 7.9107 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8874 7.3103 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9534 3.1558 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3327 3.7781 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1451 2.8336 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -0.5162 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -1.7641 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 3.1760 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 3.8834 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 3.8187 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 3.8284 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 -2.4489 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 -2.4585 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -2.5534 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > ZINC00714846 $$$$ ZINC00773377 -OEChem-08230709453D 56 60 0 0 0 0 0 0 0999 V2000 -2.4732 -0.6781 -5.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2985 -1.7488 -5.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 -1.7967 -6.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -0.7680 -6.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 0.3088 -7.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 0.3615 -6.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 1.5171 -6.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.1429 -5.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 3.1716 -6.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 3.0905 -7.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 2.1997 -8.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 4.1452 -6.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 3.7003 -5.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 4.6161 -5.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 5.9833 -5.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 6.4240 -6.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 5.5156 -6.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 5.9914 -6.9244 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2834 7.1823 -7.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 5.1919 -7.1410 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5574 6.6680 -5.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 5.7082 -4.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 4.4489 -5.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 1.7798 -4.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 0.9722 -4.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 2.3413 -3.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 1.9791 -2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 2.7528 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 2.4703 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 3.2440 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 2.8013 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 3.0839 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 2.3102 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 -2.8497 -5.7834 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -0.6435 -5.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -2.5528 -4.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0280 -0.8096 -7.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 1.1098 -7.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 2.6422 -5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 7.4827 -6.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 5.7134 -3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 5.9122 -4.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 2.9852 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 2.2287 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 0.9089 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 3.8207 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.4024 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 2.7856 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 3.0426 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 4.3118 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 3.3525 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 1.7334 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 4.1517 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 2.7685 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 2.5115 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 1.2423 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00773377 $$$$ ZINC00773928 -OEChem-08230709453D 60 64 0 0 0 0 0 0 0999 V2000 -4.8493 -3.8831 -4.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3819 -2.8574 -5.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5743 -1.7986 -6.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 -0.7670 -6.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 0.3091 -7.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 0.3608 -6.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -0.6796 -5.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -1.7503 -5.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 1.5166 -6.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 2.1417 -5.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 3.1715 -6.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 3.0911 -7.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 2.2004 -8.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 4.1453 -6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 3.7006 -5.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 4.6164 -5.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 5.9836 -5.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 6.4242 -6.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 5.5157 -6.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 5.9913 -6.9252 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2835 7.1822 -7.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 5.1917 -7.1424 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5556 6.6684 -5.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 5.7084 -4.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 4.4495 -5.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 1.7769 -4.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 0.9694 -4.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 2.3368 -3.5843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 1.9730 -2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 2.7451 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 2.4608 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 3.2329 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 2.7899 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 3.0741 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 2.3021 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 -3.4595 -3.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5948 -4.6670 -4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -4.3050 -5.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 -0.8076 -7.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 1.1111 -7.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 -0.6444 -5.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -2.5541 -4.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 2.6425 -5.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 7.4828 -6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 5.7123 -3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 5.9130 -4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 2.9806 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 2.2228 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 0.9025 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 3.8132 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 1.3926 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 2.7764 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 3.0303 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 4.3010 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 3.3399 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.7217 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 4.1423 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3305 2.7585 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 2.5046 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 1.2339 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00773928 $$$$ ZINC00790427 -OEChem-08230709453D 59 62 0 0 0 0 0 0 0999 V2000 5.6395 3.8065 8.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 4.0613 8.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 3.2723 7.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 2.2711 7.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 1.4666 6.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 1.6423 6.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 2.6525 6.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 3.4676 7.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 2.8304 6.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 2.0116 5.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 1.0056 5.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 0.2770 4.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 0.8386 5.2939 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 0.5265 4.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 2.1723 5.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 3.0242 4.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 4.4757 4.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 5.0384 3.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 6.5543 3.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 7.1929 3.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 6.6301 4.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 5.1143 4.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 2.4726 3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 1.5056 3.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 3.0422 2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 4.4148 2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 4.9413 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 4.1149 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 2.7562 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 2.2091 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 0.8743 1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 0.0890 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 3.9353 7.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 4.5045 9.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 2.7855 9.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 2.1276 7.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 0.6965 5.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 4.2441 8.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 3.5972 7.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 2.6330 6.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 1.1942 5.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 4.6996 5.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 4.8144 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 4.5835 3.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 6.7783 4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 6.9552 3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 8.2728 3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 6.9690 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 6.8541 5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 7.0851 4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 4.7133 5.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 4.8903 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 5.0627 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 6.0030 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 4.5361 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 2.1185 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -0.9578 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.1918 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 0.4340 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > ZINC00790427 $$$$ ZINC00834414 -OEChem-08230709453D 56 59 0 0 0 0 0 0 0999 V2000 0.4921 3.5777 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 3.8814 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 2.9510 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 3.7162 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 3.3517 3.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 4.2991 4.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 5.6657 4.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 6.6562 5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 7.9653 4.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 8.3380 3.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 7.4027 2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 6.0448 3.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 5.0512 2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 5.1013 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 3.9209 5.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 2.6485 6.6888 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 2.5997 7.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 1.5446 5.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 3.0557 7.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 2.7033 6.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 3.0267 6.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 3.6940 7.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 4.0421 8.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 3.7226 8.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 4.0423 8.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 3.3725 9.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 3.5482 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 5.5600 8.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 1.5014 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 0.9791 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 0.6563 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 3.5058 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 4.3755 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 2.6321 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 2.3100 4.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 6.3819 6.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 8.7248 5.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 9.3823 3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 7.7048 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 4.4034 6.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 2.1784 5.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 2.7550 5.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 4.5635 9.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 3.9943 8.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 2.2913 9.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 3.6244 9.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 3.7245 10.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 4.0254 6.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 3.8002 7.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 2.4670 7.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 5.9120 9.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 5.8119 8.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 6.0372 7.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -0.2925 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 1.0282 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 0.7074 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC00834414 $$$$ ZINC00856305 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 -2.8340 8.7253 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 8.4815 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 7.7363 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 8.4560 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 8.7222 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 6.3448 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 5.6637 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 4.3014 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 3.5751 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.1583 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.4711 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 2.2335 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 1.6480 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 3.5765 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 4.2566 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 5.6438 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -0.0040 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -0.8706 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -2.1167 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -2.6359 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -1.1359 0.0075 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -3.9619 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -4.9842 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -4.7389 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -5.7466 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -7.0066 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -7.2541 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -6.2460 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -7.9997 0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -7.6749 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 9.2797 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 7.7687 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 9.3010 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 9.4381 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 7.9058 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 9.4040 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 7.8537 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 7.7742 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 9.3245 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 9.2576 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 6.2196 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 3.7805 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 1.6253 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 6.1775 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -4.1813 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -3.7591 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -5.5549 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -8.2353 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -6.4386 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 -7.3525 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 -6.8707 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 -8.5536 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC00856305 $$$$ ZINC00870601 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 -1.5821 10.0576 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 9.6737 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 10.5349 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 8.3734 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 8.0186 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 6.6652 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 6.9268 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 8.1241 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 8.7992 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 5.3501 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 5.1719 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 3.8464 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 3.1133 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 1.7484 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 1.7763 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.1646 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 4.1372 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 3.9133 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 3.8434 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 2.6274 -2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 2.5639 -3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 3.7151 -4.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 4.9303 -3.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 4.9944 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 3.6452 -5.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 4.1531 -5.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 2.1959 -5.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 4.5157 -6.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 9.1564 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 10.6443 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 10.6498 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 7.6846 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 3.6261 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 1.1863 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 1.2475 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 4.7348 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 2.9758 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 1.7275 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 1.6144 -3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.8296 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 5.9438 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5122 3.5329 -4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 4.1026 -6.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 5.1856 -5.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 1.8341 -5.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 2.1454 -6.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 1.5757 -5.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 5.5482 -6.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 4.4652 -7.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 4.1539 -6.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > ZINC00870601 $$$$ ZINC00917919 -OEChem-08230709453D 56 59 0 1 0 0 0 0 0999 V2000 -4.6572 15.3906 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 13.9600 4.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 13.6059 3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 12.2937 3.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 11.3348 4.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 11.6866 5.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 13.0010 5.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 13.4448 7.1671 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 9.6624 3.4968 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5971 9.4888 2.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 8.8586 4.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 9.4940 2.5662 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.8594 9.0986 3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 7.6696 2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 7.4021 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 6.0049 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 5.6686 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 4.3567 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 3.3468 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 3.6586 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 4.9889 2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 5.3281 3.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 7.8714 4.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 6.6158 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 6.8789 4.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 2.0465 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 1.7909 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 9.7405 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 8.4308 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 8.8756 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 9.9788 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 10.7248 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 15.5427 6.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 15.6073 5.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 16.0565 4.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 14.3546 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 12.0175 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 10.9367 5.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 9.1891 4.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 9.7475 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 8.2035 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 6.4455 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 4.0982 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 2.8709 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 0.7149 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 2.2233 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 2.2395 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 10.1432 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 7.7361 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 7.9769 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 9.2833 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 8.0465 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 10.6546 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 9.5341 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 11.6047 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 11.0196 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 24 2 0 0 0 0 14 15 1 0 0 0 0 15 41 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > ZINC00917919 $$$$ ZINC00918505 -OEChem-08230709453D 59 62 0 1 0 0 0 0 0999 V2000 8.4353 -1.8022 5.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 -0.6913 5.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 -0.7621 3.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 0.1616 3.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 1.1176 4.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.0569 4.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.0639 3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.0999 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 0.1469 2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 1.1151 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 2.0619 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 3.0137 1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 3.8593 1.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 3.0041 3.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 3.7331 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 2.1011 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 1.3838 -0.0131 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0533 -0.0635 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -0.7746 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -2.2862 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -2.6143 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -1.9032 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -0.3917 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 2.2101 0.5093 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 3.5598 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 1.4359 0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 2.2095 2.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 3.3985 2.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 3.3985 4.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 2.2095 5.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 1.0196 4.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 1.0190 2.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -0.1431 2.2946 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9418 -2.7715 5.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1151 -1.6784 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 -1.7483 6.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 0.2779 5.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7039 -0.8151 5.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 1.1193 5.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 2.7906 5.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -0.5951 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 0.3879 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 1.6271 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 3.1373 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -0.4000 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -0.4381 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -0.5408 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -2.6226 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -2.7928 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -3.6911 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -2.2777 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -2.2396 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -2.1369 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 0.1150 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.0551 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 4.3279 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 4.3280 4.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 2.2106 6.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 0.0910 4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC00918505 $$$$ ZINC00918587 -OEChem-08230709453D 56 59 0 1 0 0 0 0 0999 V2000 0.1487 7.0884 6.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 6.8106 5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 5.5294 5.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 5.1266 4.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 5.9551 4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 5.5613 3.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 4.3307 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 3.4905 2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 3.8969 3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.1979 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 1.8535 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 2.7321 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0277 2.4005 0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 3.9231 1.8561 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 1.4965 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 0.5254 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.7111 -0.6320 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0499 0.6216 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 1.7058 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 1.1113 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.3995 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -0.7109 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 1.0223 -1.8802 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 0.5107 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 0.6053 -3.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 2.7722 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9317 3.3616 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 4.7343 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 5.5188 -2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 4.9306 -2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 3.5560 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 2.8158 -2.6666 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 8.0657 7.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 7.0771 6.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 6.3204 7.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 6.8219 6.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 7.5785 5.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 6.9134 4.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 6.2094 3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 3.2540 4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 1.5330 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -0.1626 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.1143 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 0.7206 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 2.6498 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 1.8364 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 1.2894 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 1.5353 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -0.6403 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -0.9710 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -1.1028 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -1.4342 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 2.7494 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 5.1944 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 6.5913 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 5.5435 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 M END > ZINC00918587 $$$$ ZINC00935584 -OEChem-08230709453D 51 54 0 1 0 0 0 0 0999 V2000 1.1583 -0.8239 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 0.0130 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 -0.5504 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 0.2542 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -0.2636 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 1.5761 -0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 2.1982 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 1.4556 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 2.0963 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 3.4424 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 4.1828 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 3.5646 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 5.5208 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 6.2031 0.1148 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2164 5.5548 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 6.5686 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 7.4590 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 7.7418 1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 8.2678 1.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 9.4257 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 10.3382 2.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 11.3927 2.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 11.5392 3.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 10.0791 2.6711 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 12.4048 3.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 13.4568 4.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 14.3970 4.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 14.2991 4.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0213 13.2547 3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 12.3040 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2840 13.1619 2.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2119 14.1736 3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 -1.1923 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -0.2165 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -1.6683 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 -1.6116 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 1.5276 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 3.9368 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 4.1452 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 7.2169 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 7.0891 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 5.6603 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 8.0415 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 12.3225 3.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 13.5361 4.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 15.2113 5.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 15.0371 4.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 11.4888 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3199 14.1620 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1795 13.9814 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8440 15.1491 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > ZINC00935584 $$$$ ZINC01002435 -OEChem-08230709453D 53 56 0 1 0 0 0 0 0999 V2000 -4.8516 5.5685 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 6.0112 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 5.5560 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 7.5360 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 5.3938 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 5.6619 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 5.0951 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 4.2604 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 3.9882 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 4.5590 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 3.6422 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9479 4.1929 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 2.8947 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 2.1147 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0929 1.6602 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 1.9356 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -0.7130 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -0.2560 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -1.0708 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -0.7105 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8402 -1.6712 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5280 -3.0231 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 -3.4115 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -2.4563 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -2.4825 -0.0049 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8094 -4.2325 0.0393 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9257 -3.5799 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 -5.3756 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1332 -4.5630 1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 4.4822 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 6.0151 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 5.8928 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 5.8714 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 6.0025 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 4.4697 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 7.8604 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 7.9826 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 7.8514 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 6.3138 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 5.3043 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 3.3325 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 4.3493 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 2.8501 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 2.9533 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 0.3333 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 -1.3692 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 -4.4599 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4466 -3.6420 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 -5.3093 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 -4.9364 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC01002435 $$$$ ZINC01066655 -OEChem-08230709453D 53 55 0 0 0 0 0 0 0999 V2000 1.9485 5.5676 7.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 5.0768 6.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 4.9682 5.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 4.5179 4.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 4.1753 3.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 4.2831 3.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 4.7305 5.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 4.8433 5.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 3.9370 2.8006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 4.0908 1.2197 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 3.7027 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 5.3674 1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 2.8970 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 3.3090 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 2.3619 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 1.0019 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 0.6023 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 1.5468 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 1.0358 1.4755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 2.7969 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 3.8751 -0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 1.9982 0.2626 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4953 0.6685 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 -0.3224 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 -0.5519 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 0.6925 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 1.4615 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 2.5150 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 4.7195 8.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 6.0827 7.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 6.2557 7.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 5.2355 6.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 4.4343 4.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 3.8243 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 5.8379 4.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 4.6793 6.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 4.0941 4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 3.6066 3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 4.3621 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 0.2645 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -0.4492 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 0.6727 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 0.3571 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -1.2693 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 0.0883 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 -0.9404 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 -1.3062 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 0.3961 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 1.3220 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3756 0.7716 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8573 1.9591 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 2.8212 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 3.3830 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC01066655 $$$$ ZINC01116375 -OEChem-08230709453D 51 55 0 0 0 0 0 0 0999 V2000 -1.2284 7.7103 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 6.2821 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 5.6254 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 6.3447 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 5.6850 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 4.2997 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 3.5699 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 4.2419 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 2.0888 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3831 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -0.6582 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -2.0520 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -2.6208 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -1.8312 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -0.4727 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 0.1504 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 1.4799 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -0.7901 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -2.0009 -0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -0.1640 0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 -0.9027 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -2.2123 0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -2.7239 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 -1.9926 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3148 -0.3598 0.2814 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4903 -2.4117 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7891 -3.9085 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0483 -3.1663 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 3.6519 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 4.4618 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 8.0522 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 8.1071 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 8.0611 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 7.4244 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 6.2498 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 3.6837 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 1.9153 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 -2.6737 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -3.6968 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 -2.3050 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 0.1246 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 0.8022 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1609 -1.7270 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 -4.5902 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6564 -4.2086 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0860 -2.9784 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3690 -3.3593 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 5.0954 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.8211 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 5.0867 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 37 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC01116375 $$$$ ZINC01166425 -OEChem-08230709453D 54 58 0 0 0 0 0 0 0999 V2000 1.1008 1.9181 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.4073 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 1.9914 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 1.8331 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 3.1760 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 3.5667 2.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 2.6142 3.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 1.2711 3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 0.8805 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 3.1121 5.0211 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 4.4373 4.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 2.0493 5.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 3.2032 6.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 4.0819 5.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 5.2909 5.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 6.1877 5.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 7.5260 4.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 7.8828 4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 6.8908 5.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 5.8580 5.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 4.6101 6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 3.7194 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.4791 7.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 2.1514 7.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 3.0289 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 4.2391 6.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 9.2073 4.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 9.7894 3.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 9.8370 3.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 8.4082 4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 8.0272 3.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 3.0060 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 1.5019 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.6101 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 0.3193 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 3.0794 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.6834 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 1.6275 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 3.9201 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 4.6161 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 0.5269 3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -0.1688 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 2.6460 6.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 5.5618 5.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 1.7887 7.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 1.1978 7.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 2.7463 7.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 4.9102 6.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 9.8963 5.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 9.0594 3.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 10.7990 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 9.1666 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 10.3554 4.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 10.3175 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 M END > ZINC01166425 $$$$ ZINC01220255 -OEChem-08230709453D 52 54 0 0 0 0 0 0 0999 V2000 15.8608 -4.2124 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6669 -3.6527 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5170 -2.1600 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3391 -1.6152 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4294 -0.6079 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0738 -2.3751 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8917 -1.7811 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8174 -2.4903 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 -1.8649 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4896 -0.4775 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 0.1413 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 -0.6216 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.0078 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 -2.6313 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -3.9882 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 -4.7086 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.0083 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -0.5509 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -1.6417 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 0.1624 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.4139 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 0.2573 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 1.4989 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.0758 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 1.4153 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.8743 0.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2238 -3.8466 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4495 -4.5686 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3968 -4.4019 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9020 -3.8429 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7675 -3.6866 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9689 -5.2752 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6966 -4.0742 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3611 -2.0344 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4253 -1.6341 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8749 -3.4586 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3889 0.1166 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 -2.5994 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -4.4358 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 -5.7792 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -4.4603 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 0.8475 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.3832 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.1876 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 2.0182 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 3.0453 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 1.8666 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2385 -4.2762 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5127 -5.4638 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0539 -3.4411 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0089 -4.9053 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8105 -3.3178 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC01220255 $$$$ ZINC01331273 -OEChem-08230709453D 49 53 0 0 0 0 0 0 0999 V2000 -3.8159 -6.2506 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -4.8908 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -4.4071 -1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -4.1517 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.9377 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 -2.2531 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -2.7599 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -3.9692 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -4.6579 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -2.0594 -0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -0.6760 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 0.0497 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.4537 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 2.0397 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 1.3195 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -0.0015 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 2.0278 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 1.1646 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 1.8488 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 1.9003 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 0.7607 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -0.2945 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 3.2965 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 3.7803 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 3.8320 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 4.2752 3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 4.6680 3.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 4.6173 3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 4.1782 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 4.1210 1.3566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 -6.4592 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -6.2550 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 -7.0023 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 -2.5437 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -1.3172 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -4.3607 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -5.5932 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -2.5408 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 2.9973 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 0.0845 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 1.5661 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 2.7004 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 1.2187 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 3.3716 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 3.9104 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 3.5256 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 4.3150 3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 5.0149 4.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 4.9238 3.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC01331273 $$$$ ZINC01356010 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 1.8576 2.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 2.2563 3.3659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 2.2465 2.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 1.8122 1.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 1.7268 2.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 2.0243 4.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 2.4057 4.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 1.8830 4.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.3537 6.0835 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 2.1012 6.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 2.3486 7.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 2.7997 8.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 3.0204 9.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 2.8027 9.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 2.3637 8.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 2.1264 7.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 1.6931 6.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 1.4806 5.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 1.6687 5.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9377 0.9937 3.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9577 -0.5362 3.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6741 -1.0305 2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8361 -0.6957 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -1.9168 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0531 -3.1052 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8120 -2.5626 2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 1.4218 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.8478 4.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 2.5325 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 2.9716 8.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 3.3683 10.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9979 2.9847 10.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 2.1995 8.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 1.3547 3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9605 1.3704 3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 -0.8971 4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9349 -0.9129 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6586 -0.5687 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -0.5874 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 0.2124 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9888 -1.8449 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2100 -2.0096 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5821 -3.9556 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 -3.3861 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8635 -2.8443 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3694 -2.9538 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > ZINC01356010 $$$$ ZINC01415253 -OEChem-08230709453D 59 62 0 1 0 0 0 0 0999 V2000 -5.1920 7.5406 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 8.1028 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 9.4697 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 9.9863 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 9.1369 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 7.7693 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 7.2469 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 5.8634 1.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 5.0383 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 3.7201 1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 3.0857 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 3.8190 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 5.4748 1.2473 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.5798 1.3302 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1503 0.9871 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -0.2560 2.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9676 -0.3797 3.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -1.5433 2.8839 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6687 -1.1571 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -2.3221 2.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -1.5176 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.7686 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -2.3958 4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2511 -3.3912 3.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 -4.2462 4.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7328 -5.2670 3.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 -6.2593 4.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9339 -4.5416 3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -0.0749 2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -0.8724 3.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 1.1120 2.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 1.0534 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 7.3796 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 8.2432 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 6.5923 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 10.1357 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 11.0555 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 9.5438 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 7.1065 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 5.4801 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 3.4928 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 1.6844 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 0.7082 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -0.6387 4.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 0.5378 3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -2.8799 4.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 -1.7599 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -4.7686 5.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 -3.6486 5.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1969 -5.8041 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7556 -5.7222 5.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8863 -6.9865 4.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 -6.7761 5.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4698 -4.0045 4.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 -3.8346 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6005 -5.2688 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -0.0363 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 1.4312 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 1.3902 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 14 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > ZINC01415253 $$$$ ZINC01426210 -OEChem-08230709453D 53 55 0 0 0 0 0 0 0999 V2000 -5.4272 -5.7754 -6.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -4.5447 -6.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -3.4149 -6.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4338 -3.4529 -7.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 -2.0989 -6.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 -1.0527 -7.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 0.2080 -7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7026 1.2702 -7.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 2.5507 -7.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 2.7747 -7.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 1.7100 -6.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6016 0.4309 -6.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 4.0719 -7.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 5.1650 -6.1911 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 5.1489 -6.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 6.3513 -6.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 4.5402 -4.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 4.7816 -4.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 4.2910 -2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 3.5590 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 3.3131 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 3.8082 -3.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 3.0238 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 1.4979 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 0.9545 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 1.5320 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 3.0579 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 3.6012 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -5.6983 -5.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 -5.9413 -7.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -6.6103 -6.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -2.1435 -7.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 -1.9005 -5.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7229 1.0959 -8.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 3.3777 -8.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 1.8826 -6.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -0.3967 -6.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 4.3307 -8.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 5.3532 -4.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 4.4793 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 2.7375 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 3.6192 -4.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 3.3124 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 1.0865 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 1.2093 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -0.1326 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 1.2432 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 1.2433 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 1.1449 2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 3.3465 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 3.4692 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 4.6883 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 3.3126 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC01426210 $$$$ ZINC01501514 -OEChem-08230709453D 55 57 0 0 0 0 0 0 0999 V2000 3.1156 -0.1914 -7.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -1.0875 -6.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -2.5526 -7.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -0.7335 -6.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 -0.8758 -5.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.3778 -4.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 0.5720 -3.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -0.4875 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 -1.7401 -3.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -1.9352 -4.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 -0.2400 -1.1422 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 1.1577 -1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 -1.1907 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 -0.6491 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.0521 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -0.6394 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 0.0518 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 1.4461 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 2.1376 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 1.4423 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 2.1914 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.5161 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 2.1519 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 3.5422 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 4.2168 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 3.5169 0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 5.5712 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 6.1884 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 1.4548 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 0.0298 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 -0.4436 -7.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.3445 -8.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 0.8524 -7.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -3.1911 -6.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -2.7058 -8.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -2.8049 -7.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 0.3103 -6.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -0.8866 -7.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -1.3719 -5.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 1.2055 -5.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 1.5515 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 -2.5669 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -2.9147 -5.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 -1.3768 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -1.7189 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 -0.4856 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 3.2170 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 1.9772 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 4.0854 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 7.2717 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 5.9094 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 5.8550 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -0.4036 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -0.3238 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 -0.2700 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > ZINC01501514 $$$$ ZINC01845798 -OEChem-08230709453D 56 59 0 0 0 0 0 0 0999 V2000 1.5714 2.0009 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 2.0117 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 3.1409 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 2.2303 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 3.3798 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 3.5852 3.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 2.6311 3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 1.4755 2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 1.2783 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 2.8339 4.6911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 2.8300 5.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 2.6533 5.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 3.0473 7.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 3.0578 8.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 3.4815 9.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 4.6445 9.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 5.0326 10.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 4.2830 11.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 3.1306 11.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 2.7302 10.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 4.6856 12.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 3.6176 13.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 4.0809 14.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0342 5.2964 14.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1738 6.3583 13.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 5.9181 12.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 3.2532 6.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3482 3.4387 7.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0804 3.2306 5.6354 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 3.0375 4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 3.0338 2.9940 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 2.9558 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.1964 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 1.8428 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 1.0568 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 2.9828 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 3.1486 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 4.0958 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 4.1194 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 4.4851 3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 0.7318 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 0.3794 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 2.7528 8.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 5.2284 8.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 5.9243 10.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 2.5536 12.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 1.8370 10.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2745 3.3947 12.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 2.7228 13.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6459 4.2525 15.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0634 3.3150 14.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 6.5961 14.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7704 7.2399 13.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 6.7025 12.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1003 5.7319 11.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3784 3.2700 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC01845798 $$$$ ZINC02073871 -OEChem-08230709453D 57 61 0 1 0 0 0 0 0999 V2000 9.9878 -2.0318 8.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7694 -1.1864 7.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3816 -1.4693 6.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 -0.6239 6.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 -0.9068 4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -0.0614 4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -0.3961 2.6068 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 0.6778 2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.7347 1.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 1.5413 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 2.3158 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 2.2141 3.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 1.4167 3.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 3.2155 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 4.5322 2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 5.3357 2.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 4.8360 1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 3.5286 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 2.7141 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 1.3966 1.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 1.0581 -0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1209 -0.0257 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 1.6371 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 1.5605 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 2.7635 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 3.2246 -2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 2.4787 -3.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 1.2774 -2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 0.8206 -1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -0.4636 -1.1631 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.1720 -1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -0.8121 -0.1130 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5296 3.1414 -4.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 4.4927 -4.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 4.3544 -3.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7454 -3.0885 8.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8218 -1.7788 7.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2641 -1.8302 9.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0118 -0.1296 8.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 -1.4393 8.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1392 -2.5261 6.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2156 -1.2163 5.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 0.4329 6.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.8768 6.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -1.9636 4.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -0.6538 4.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 0.9954 4.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -0.3143 4.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 4.9264 3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 6.3597 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 5.4713 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 3.1447 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 0.7201 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 3.3416 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 0.6970 -3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 5.1079 -3.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 4.9170 -5.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 35 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02073871 $$$$ ZINC02210309 -OEChem-08230709453D 53 56 0 0 0 0 0 0 0999 V2000 0.0799 -4.6795 4.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -3.5705 4.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -3.0878 5.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -2.0706 5.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -1.5355 3.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 -2.0215 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -3.0357 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 -0.2388 3.6059 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 -0.3403 4.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 -0.2852 2.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 1.1921 3.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 1.5626 2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 2.7916 2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 3.8826 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.9029 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 6.0397 4.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 7.0115 4.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 6.8968 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 5.8136 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 4.7836 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 3.7145 1.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 2.7339 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 1.5583 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 0.8780 1.8788 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 3.1191 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 0.9981 -2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 8.2283 4.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -5.6423 4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 -4.5798 3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -4.6183 5.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -3.5056 6.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -1.6936 5.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -1.6064 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -3.4127 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 1.7728 4.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 3.9442 4.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 6.1397 5.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 7.6824 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 5.7428 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 1.2898 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 3.4802 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 3.5427 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 3.4220 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -0.0894 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 1.3592 -3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 1.3010 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 8.0441 5.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 9.0840 4.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 8.4368 5.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 24 2 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02210309 $$$$ ZINC02223219 -OEChem-08230709453D 59 63 0 1 0 0 0 0 0999 V2000 9.4295 0.9516 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0035 0.4093 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 -0.0107 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -0.5218 -2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 -0.6168 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -1.1370 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -1.5686 -2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -1.4714 -3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -0.9510 -3.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -0.8602 -4.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.2396 -0.0377 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0160 -1.1755 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -0.1443 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 1.3179 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 1.8840 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 2.0703 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 3.4640 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 4.1227 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 3.4110 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 2.0332 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3409 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -0.7357 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -2.2073 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -3.0268 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -2.5027 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -3.8478 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 -4.3004 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -4.9871 -2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -5.3984 -3.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -5.1317 -4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -4.4484 -3.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -4.0335 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -5.5374 -5.3707 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 1.2771 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 5.6294 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4412 1.8000 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7771 1.2720 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0861 0.1691 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3469 1.1918 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 -0.4392 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -0.2848 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -1.9788 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -1.8052 -4.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -1.6434 -4.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 4.0206 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 3.9436 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -3.8320 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -4.5371 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -5.1987 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -5.9313 -3.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 -4.2394 -3.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 -3.5002 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.0892 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 1.8675 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 0.3278 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 5.9983 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 5.9739 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 6.0059 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > ZINC02223219 $$$$ ZINC02342759 -OEChem-08230709453D 54 56 0 1 0 0 0 0 0999 V2000 1.0985 -1.8239 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.3137 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 0.0144 2.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 1.3139 2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 2.1498 1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 1.7210 3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 0.7594 4.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 1.1422 5.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 2.4854 6.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 3.4448 5.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 3.0693 3.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 2.8694 7.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 3.7474 7.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2835 4.2812 8.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 5.1612 7.7032 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3622 5.0496 6.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 4.2176 5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 3.9012 4.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2189 5.6904 5.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 6.5220 5.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0677 7.1583 4.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9139 6.9590 3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 6.1269 3.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 5.4924 3.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 6.6131 8.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 4.6710 8.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 4.0916 9.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 4.8781 7.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0861 4.3786 8.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2453 4.7058 7.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 3.9923 10.0250 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -2.3432 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -2.0702 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.1341 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 0.2056 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -0.0035 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.2830 4.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 0.4006 6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 4.4856 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 3.8137 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 2.5293 8.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3506 6.6746 6.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8486 7.8091 5.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5751 7.4546 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7975 5.9733 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 4.8432 3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 7.2440 7.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 6.6831 9.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 6.9467 7.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0172 3.2986 8.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2603 4.8507 9.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1764 4.3309 7.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3142 5.7858 7.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0711 4.2338 6.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > ZINC02342759 $$$$ ZINC02372988 -OEChem-08230709453D 52 56 0 1 0 0 0 0 0999 V2000 7.8118 16.8050 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 15.4145 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8415 14.8619 2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 13.6213 2.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 12.9539 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 11.7105 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 11.0861 2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 11.7627 3.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 13.0422 3.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 11.1171 4.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 9.9172 4.7504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 9.3097 3.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 9.8649 2.4352 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 8.0435 3.5523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 7.3902 2.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 7.9949 1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 7.4037 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 6.1239 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 5.5196 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 6.1802 2.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 4.1546 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 3.3600 -0.0042 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5695 3.1581 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 4.1719 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 5.4227 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 5.8296 -2.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 2.0568 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 0.7899 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -0.2664 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 1.7810 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 11.7856 6.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 17.4523 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6965 16.7268 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 17.2265 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9415 14.7672 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 15.4926 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 13.4319 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 11.2072 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 13.5663 4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 7.6168 4.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 7.8960 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 4.2602 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 3.6149 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 3.6245 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 4.4438 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 0.6085 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -1.2854 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8275 -0.6955 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 12.3659 6.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 11.0270 6.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 12.4475 6.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC02372988 $$$$ ZINC02451212 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 0.8213 -1.1973 10.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -0.2891 10.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -0.9307 10.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 1.0706 10.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -0.1020 8.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 0.4645 8.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 0.6386 6.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 0.2418 5.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -0.3343 6.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -0.4979 7.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 0.4254 4.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -0.1764 3.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 0.2141 2.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 1.0961 2.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.2589 3.8308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 2.1378 4.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 1.9110 1.2264 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 1.1851 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 1.7514 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 2.5656 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 1.3530 -2.7026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 1.8034 -3.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 0.9655 -4.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 1.4068 -6.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 2.6895 -6.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 3.5342 -5.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 3.0893 -3.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 4.7288 -5.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 4.7487 -6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 3.3558 -7.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.1660 10.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -1.3326 11.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 -0.7402 10.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 -0.2837 9.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -1.0660 11.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -1.8993 9.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 1.5276 10.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 0.9353 11.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 1.7176 10.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 0.7714 8.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 1.0806 6.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -0.6475 5.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -0.9401 8.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 1.5679 4.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 2.5461 5.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 2.9533 3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 0.1034 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 1.4201 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 0.7545 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -0.0334 -4.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 0.7518 -6.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 3.7428 -3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 5.2121 -7.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 5.2713 -7.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > ZINC02451212 $$$$ ZINC02453844 -OEChem-08230709453D 57 60 0 0 0 0 0 0 0999 V2000 -2.7035 -0.3453 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -0.5482 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -0.6819 -0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 0.3259 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -0.2331 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -1.5028 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -1.8324 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -3.4567 -0.5794 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -4.4021 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -5.8636 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 -6.2301 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -6.7635 -0.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -8.1071 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -9.1119 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -10.4375 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 -10.7677 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -9.7618 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -8.4335 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -10.3406 -3.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -11.6914 -3.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -11.9773 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 1.7660 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 2.2747 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 3.6185 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 4.4633 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 3.9665 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 2.6237 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 5.9311 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 6.7499 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 6.2186 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 6.3150 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -0.2459 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 0.5582 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -1.2038 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -1.4518 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 0.3102 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -4.0497 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -4.2666 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 -6.4810 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -8.8571 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -11.2175 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 -7.6520 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -11.7537 -4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -12.3723 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 1.6171 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 4.0126 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 4.6313 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 2.2372 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 6.4764 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 7.8115 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 6.5450 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 5.6353 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 7.2803 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 5.9451 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 6.1102 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 7.3767 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 5.7317 2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > ZINC02453844 $$$$ ZINC02458019 -OEChem-08230709453D 55 59 0 1 0 0 0 0 0999 V2000 4.4569 4.7860 -6.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 3.7742 -5.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 3.7886 -4.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 4.7568 -4.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 4.7691 -3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 3.8171 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 2.8512 -2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 2.8383 -3.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 1.8150 -1.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4587 1.1330 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 2.5052 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 3.0296 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 2.7952 -0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 3.5476 1.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 2.4178 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 3.7699 2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 3.4489 2.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 2.7614 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 2.3236 1.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 1.4442 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.0425 -0.9404 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8001 1.2042 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -0.4559 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -1.0077 -0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.2304 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -0.7310 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 0.7839 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5408 4.4991 3.8610 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 4.7428 4.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 5.3738 6.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 4.5759 7.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 5.1547 8.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 6.5313 8.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 7.3291 7.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 6.7503 6.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 4.6603 -7.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 4.7009 -6.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 5.7686 -6.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 5.5001 -4.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 5.5225 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 3.8282 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 2.0861 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -2.2031 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -1.0873 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -0.9634 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -1.2392 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 1.0260 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 1.1243 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 5.3962 4.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 3.7799 4.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 3.5005 7.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 4.5315 9.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 6.9834 9.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 8.4045 7.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 7.3736 5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 28 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > ZINC02458019 $$$$ ZINC02465908 -OEChem-08230709453D 57 60 0 1 0 0 0 0 0999 V2000 4.4331 -4.9261 6.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -5.5831 6.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -6.9410 6.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -7.5427 6.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -6.7875 7.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -5.4307 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 -4.8290 7.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -3.3497 7.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -2.6307 6.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -1.6205 6.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -1.2309 4.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -2.0324 4.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -2.8636 5.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -0.2094 4.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 0.0766 3.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.5480 2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 1.1535 2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 1.5756 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 2.5744 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 2.7043 2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 1.9126 3.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 3.3407 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 3.1018 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.6003 -1.2264 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7175 1.0743 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 1.3504 -2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -0.1501 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 1.8630 -3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 2.0883 -2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 -4.9527 7.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -5.4600 5.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -3.8904 6.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -7.5309 6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -8.6028 6.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -7.2576 7.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -4.8407 8.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 -3.1530 7.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -3.0113 8.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -1.2028 7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.9719 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 0.2891 5.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 4.4045 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 2.9890 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 3.6066 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 3.5000 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 1.4673 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -0.6758 -2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -0.3281 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -0.5153 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 2.9320 -3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 1.6849 -4.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 1.3373 -3.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 1.7231 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 1.9103 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 3.1573 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > ZINC02465908 $$$$ ZINC02471991 -OEChem-08230709453D 58 60 0 0 0 0 0 0 0999 V2000 -2.2033 -0.5250 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 0.9753 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 1.3276 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 1.3403 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 1.7464 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 1.7937 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.1938 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 3.8547 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 3.1370 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 3.7957 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 5.3614 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 5.8996 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 5.8630 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 5.8513 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 1.0806 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -0.1322 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 1.8557 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 0.7025 -0.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 1.8450 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 3.1576 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5808 3.6892 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4900 2.7756 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8239 1.5376 -0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 0.2597 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7976 -0.7786 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3657 -2.0375 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 -2.2616 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1465 -1.2282 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 0.0316 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -0.7851 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 -1.0828 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -0.7760 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 2.3964 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2409 0.7698 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 1.0675 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.0893 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 0.7825 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 2.4091 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 3.7520 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 3.9911 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 5.5506 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 6.9894 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 5.5423 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 5.4796 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 6.9528 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 5.5140 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 5.4939 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 6.9411 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 5.4678 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 2.4353 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 2.4790 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -0.6031 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8943 -2.8467 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9849 -3.2459 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0639 -1.4062 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0543 0.8384 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 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 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 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 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > ZINC02471991 $$$$ ZINC02484247 -OEChem-08230709453D 57 59 0 0 0 0 0 0 0999 V2000 -4.5902 3.4119 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 3.1586 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 1.9288 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 2.1774 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.3577 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 1.9274 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 3.3128 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 4.1285 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 3.5721 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 4.1082 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 1.1109 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 0.2859 -1.3698 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -0.3979 -1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -0.3901 -1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 1.4859 -2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 1.9987 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 2.9434 -4.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 3.3681 -4.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 2.8517 -3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 1.9102 -2.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 4.3944 -5.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 3.8007 -6.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 4.7968 -6.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 5.6277 -4.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 0.6257 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 0.1123 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -0.0009 -0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 -1.2853 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -1.0716 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 -2.1574 -2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9265 3.4978 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 4.3377 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1084 2.5836 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 0.2838 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 3.7514 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 5.2016 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0280 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 1.6639 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 3.3471 -4.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8705 3.1835 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 1.5065 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 2.9220 -7.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 4.5430 -7.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 3.5140 -6.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 5.2197 -5.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 5.5391 -7.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 3.9181 -6.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 5.3411 -4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 6.3700 -5.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 6.0507 -4.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -1.7805 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 -2.0358 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -0.4502 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 -0.5764 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -2.3097 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 -3.1216 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 -1.6623 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > ZINC02484247 $$$$ ZINC02487800 -OEChem-08230709453D 59 63 0 1 0 0 0 0 0999 V2000 -4.7655 -2.8881 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 -1.7533 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -1.2124 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -1.7639 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -1.2143 -3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -0.1112 -2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 0.4401 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -0.1126 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 1.6382 -1.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0222 1.8997 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 2.7718 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 3.4671 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 3.2297 -3.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 4.4859 -1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 2.4463 -3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 4.7832 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 4.0941 0.6038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 3.1152 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 2.4688 1.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 1.6811 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 1.2398 -0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2130 0.2422 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 1.7264 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 2.3630 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 1.3660 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 1.8210 2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 1.2396 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 6.1203 -0.0658 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 5.9861 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 7.0623 2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 8.2924 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7941 9.2810 3.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 9.0364 3.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6641 7.8045 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 6.8173 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.4294 -3.7156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4315 -0.1894 -5.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 -3.2195 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -2.6156 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -3.6948 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -2.6227 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.6436 -4.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 0.3142 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 0.3752 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 1.8586 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.4897 3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 2.9093 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 0.1513 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 1.6223 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 5.0076 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 6.1056 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 8.4823 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 10.2436 3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8055 9.8078 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7228 7.6134 2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2266 5.8549 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.3385 -5.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -1.2291 -4.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -0.1495 -5.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 16 28 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > ZINC02487800 $$$$ ZINC02497329 -OEChem-08230709453D 53 56 0 1 0 0 0 0 0999 V2000 -7.9797 4.7628 14.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6138 4.3491 13.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 4.6587 13.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7522 4.3522 12.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 4.6261 11.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 4.3148 10.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 3.7276 9.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 3.4593 9.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 3.7653 11.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 3.4116 8.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 3.0121 8.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 2.7818 6.9904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 2.4041 7.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 2.2510 8.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 2.6873 9.3280 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 2.1429 5.7657 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0395 2.5818 4.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 3.1002 3.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3103 2.1048 2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.8203 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 4.2375 1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 4.3868 2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 5.3978 3.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 2.5534 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 2.3599 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 3.2740 4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 3.6295 4.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 2.9719 5.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 0.6618 5.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8216 5.8347 15.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0268 4.5266 15.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 4.2219 15.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2422 4.8900 12.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7719 3.2772 13.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 5.0828 12.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 4.5275 10.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7288 3.0068 9.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6093 3.5520 11.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 3.4720 7.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 1.9498 8.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 3.3771 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 1.7336 4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 1.1488 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 1.9710 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 1.4813 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 2.9250 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 3.0637 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 1.2888 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 2.5680 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 2.8947 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.3846 6.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 0.0590 5.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 0.4866 4.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 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 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 16 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02497329 $$$$ ZINC02502145 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 2.2418 9.1832 4.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 7.8818 4.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 7.5320 4.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 6.1845 5.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 5.2913 5.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 4.0819 5.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 3.7196 6.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 2.4781 7.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 2.1502 7.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 3.0293 7.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 4.2411 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 4.6110 6.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 5.8594 5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 6.8942 5.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 3.2032 6.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 3.1121 5.0211 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 4.4374 4.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 2.0496 5.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 2.6138 3.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 1.2706 3.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 0.8796 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.8319 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 3.1749 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 3.5660 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 1.4057 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 1.9161 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 1.9898 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 8.3294 3.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 9.0901 4.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 8.2175 2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 9.0355 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 9.1942 4.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 9.2843 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 10.0125 4.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 5.5642 5.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 1.7863 7.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 1.1949 7.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 2.7470 7.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 4.9142 6.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 2.6460 6.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 0.5266 3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -0.1698 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 3.9188 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 4.6154 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 0.3177 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 3.0041 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 1.5001 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 1.6079 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.6815 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 1.6261 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 3.0778 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 10.0884 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 8.8495 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 8.7827 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC02502145 $$$$ ZINC02639563 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 -6.6228 -4.0573 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 -3.0227 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 -1.6709 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -0.7101 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -1.0703 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -2.4557 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 -3.4111 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 -2.4820 -0.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -0.7125 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -0.2554 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 1.9371 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 2.0986 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 1.4181 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 2.1246 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 3.5129 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 4.1983 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 3.4961 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 5.5582 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 6.1946 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 4.2047 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 3.4396 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 4.3706 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8926 4.9020 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 5.6518 0.5873 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8298 5.6583 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8480 4.8872 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5289 4.6448 -2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 4.6500 2.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8775 -4.3122 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5026 -3.6568 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 -4.9511 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8762 -1.3690 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 0.3336 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -4.4594 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 0.3382 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 1.5974 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 4.0257 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 7.2765 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 5.9014 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 5.8913 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 2.8060 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 2.8162 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 5.3945 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4434 4.7131 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 3.6515 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1578 3.7811 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 5.5225 3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 4.4642 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC02639563 $$$$ ZINC02656831 -OEChem-08230709453D 56 58 0 1 0 0 0 0 0999 V2000 5.1682 8.5070 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7389 8.2888 -0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4128 7.7139 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 9.6193 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 10.1058 0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 10.3282 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 9.7677 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 10.4410 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1796 11.6627 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 12.2210 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 11.5631 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4351 12.3887 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4391 12.5848 3.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6573 11.5652 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4836 13.7530 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 7.6344 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 6.2922 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 5.6842 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 5.5437 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 4.0384 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 3.2898 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 1.9320 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -0.3501 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 1.2133 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0040 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 1.9578 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 1.3122 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 2.0606 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 3.4482 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 4.1051 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 3.3688 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 3.9749 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 8.9982 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 7.5447 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 9.1335 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 8.8123 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2387 10.0120 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 13.1748 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 12.0004 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4046 11.6128 4.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3473 13.1099 3.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5685 13.1714 3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6545 11.4255 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5655 12.0902 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6228 10.5931 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 14.3397 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3918 14.2781 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4807 13.6133 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 5.8019 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 5.8163 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 3.7801 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 3.7657 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.2334 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 1.5637 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 4.0191 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 5.1846 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 32 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 M END > ZINC02656831 $$$$ ZINC02685456 -OEChem-08230709453D 56 59 0 0 0 0 0 0 0999 V2000 2.0761 5.9362 -12.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 6.6834 -11.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 6.1412 -10.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 6.8884 -8.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 6.3463 -7.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 7.0554 -6.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 6.6954 -5.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 5.8128 -5.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 7.3696 -4.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 8.4834 -3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 8.7995 -2.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 7.9295 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 6.9798 -3.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 5.9543 -2.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 5.8682 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 6.8112 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 7.8327 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 4.8366 -1.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 4.0056 -0.0022 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 4.9796 1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 3.0191 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 3.1405 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.7796 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.7315 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 3.1352 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 3.8533 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 5.1900 0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 5.8595 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 5.2155 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 3.8509 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 9.2464 -4.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 4.8729 -12.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 6.0810 -12.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 6.3224 -13.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 7.7467 -11.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.5385 -10.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 5.0779 -10.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 6.2861 -10.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 7.9517 -9.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 6.7436 -8.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 5.2830 -7.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 6.4911 -8.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 5.2270 -3.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 6.7415 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 8.5591 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 4.6081 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 1.2366 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 1.1749 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 6.9391 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 5.7947 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 3.3353 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 8.8409 -4.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 10.2982 -4.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 9.1519 -5.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > ZINC02685456 $$$$ ZINC02691186 -OEChem-08230709453D 62 66 0 0 0 0 0 0 0999 V2000 -7.5905 -3.7414 3.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2491 -3.5271 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8827 -2.1353 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2085 -3.6426 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 -4.6080 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 -4.7133 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 -3.8530 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -2.8910 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1261 -2.7829 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -3.9872 -2.4757 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -5.3217 -2.9598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -3.4223 -1.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -2.9457 -3.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 -1.6115 -3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -0.7769 -3.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 0.4808 -3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 0.9863 -4.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 2.3080 -5.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 2.7341 -6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 1.8585 -7.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 0.5487 -6.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 0.1003 -5.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -1.2037 -5.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 -2.3172 -5.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 -3.3094 -4.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 1.3124 -2.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 0.7979 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 1.6006 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 1.5749 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 0.5466 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 -0.1402 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 0.8228 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -2.9861 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3432 -3.6579 4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1392 -4.7330 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0197 -4.2825 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3519 -1.9826 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6354 -2.0518 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1121 -1.3799 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1822 -5.2797 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 -5.4675 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 -2.2218 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 -2.0284 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 2.9927 -4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 3.7567 -6.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 2.2059 -8.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 -0.1253 -7.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 2.2376 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 -0.2330 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 2.6296 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.5817 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 1.4659 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 1.7876 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 2.4961 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 1.0540 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.2151 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -0.6028 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 -0.9170 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 1.8282 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.5215 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > ZINC02691186 $$$$ ZINC02694966 -OEChem-08230709453D 58 61 0 0 0 0 0 0 0999 V2000 5.0077 5.1625 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 4.2882 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 3.3099 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 5.1751 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 3.5170 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 4.1956 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 3.4958 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 2.0998 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 1.4215 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 2.1335 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 1.9369 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -0.7125 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -0.2554 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -1.0703 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -0.7101 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 -1.6708 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 -3.0227 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -3.4110 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -2.4557 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 -2.4820 -0.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 -4.2322 0.0425 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9633 -3.6025 -0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 -5.4136 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1503 -4.5769 1.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 -5.6561 2.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 -5.0852 3.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9446 -4.4220 4.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5538 -3.2669 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1727 -3.8134 2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 4.5306 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 5.7203 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 5.8595 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 2.6870 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 3.8676 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 2.6780 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 5.8721 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9218 5.7329 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9281 4.5522 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 5.2755 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 4.0266 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 0.3416 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 1.6100 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 0.3337 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8762 -1.3689 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -4.4594 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1413 -6.4558 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 -6.0442 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 -4.3463 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -5.8928 4.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 -4.0392 5.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7187 -5.1555 4.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7753 -2.5451 3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3258 -2.7802 4.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5198 -2.9854 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0108 -4.4659 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > ZINC02694966 $$$$ ZINC02746304 -OEChem-08230709453D 58 61 0 1 0 0 0 0 0999 V2000 -2.2489 4.0558 -6.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 3.4603 -6.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 2.2098 -5.6536 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4986 1.5148 -5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.5494 -5.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 1.4089 -5.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 1.1150 -7.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 0.4236 -7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -0.6221 -8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 -1.3092 -8.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -0.9622 -8.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 0.0881 -7.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 0.7852 -6.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 0.4615 -6.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 1.3725 -5.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -0.2883 -6.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 2.5851 -4.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 2.4769 -3.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 2.1804 -4.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 2.7190 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 4.0324 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 5.1473 -2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 6.3930 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 6.5718 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 5.5107 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 4.2089 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 3.1497 0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 1.9172 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 1.6599 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.2692 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -0.7003 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -0.5390 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 0.8140 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 4.9014 -6.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 3.2972 -6.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 4.3930 -5.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 4.1944 -6.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.1928 -7.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 1.2814 -7.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -0.8987 -8.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -2.1205 -9.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 -1.5010 -8.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.6004 -6.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3935 0.1538 -7.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 -0.2840 -6.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -1.3168 -7.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 5.0205 -3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 7.2522 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 7.5688 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 5.6668 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 0.2803 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 -0.0621 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -1.7233 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -0.4713 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.5785 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 -1.3367 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.7945 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 1.0053 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 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 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > ZINC02746304 $$$$ ZINC02767884 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 10.6245 2.7693 -2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7680 3.4071 -3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2294 2.9003 -4.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9172 4.9287 -3.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3229 3.0357 -3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 3.3919 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 3.0541 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 2.3527 -2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 1.9914 -3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 2.3396 -4.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 1.9868 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 1.2995 -3.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 1.1401 -2.6091 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 2.0062 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 2.3244 -1.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 2.2689 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7577 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 2.1630 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 2.1496 1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.6878 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -2.0690 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7702 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -2.0819 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.7006 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -4.1290 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -4.7709 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 1.6853 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6697 3.0379 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2958 3.1304 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 3.3546 -5.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2746 3.1689 -4.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1231 1.8162 -4.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5884 5.2898 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9624 5.1973 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3070 5.3831 -3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2237 3.9357 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8654 3.3324 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 1.4437 -4.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1423 2.0641 -4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 0.9457 -4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 2.7521 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -0.1415 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -2.6025 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.6255 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -0.1643 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -5.8521 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -4.4875 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -4.4626 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02767884 $$$$ ZINC02777386 -OEChem-08230709453D 54 58 0 0 0 0 0 0 0999 V2000 -6.5958 0.9275 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7772 -0.4024 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2568 -0.7919 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -1.4885 2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -0.2568 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 0.1269 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 -0.6342 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -0.1503 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.1583 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 1.7463 0.0559 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8693 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2114 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0040 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 1.9680 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 3.3519 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 4.0292 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 3.3966 -0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 2.0685 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 1.2872 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -0.1055 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -0.6996 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0247 0.0629 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 1.4195 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 5.5076 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 6.2105 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 7.5862 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 8.2755 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 7.5778 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 6.1989 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 8.4763 -0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 9.7512 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 9.6094 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1780 1.7012 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9384 0.8237 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5417 1.2050 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3860 -1.7394 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5994 -0.8957 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 -0.0182 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 -1.2110 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 -1.5923 3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -2.4360 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8786 0.5170 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4256 -1.2042 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 2.8391 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 3.9028 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.7064 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.7747 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 -0.4307 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.9956 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 5.6772 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 8.1286 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 5.6575 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 9.9419 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 10.5492 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC02777386 $$$$ ZINC02812855 -OEChem-08230709453D 54 58 0 1 0 0 0 0 0999 V2000 -0.3043 -12.1744 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -11.6908 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 -12.3790 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -11.9355 -3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -10.8032 -3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 -10.1178 -2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -10.5588 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -10.2379 -4.7912 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -11.3656 -5.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -9.4713 -4.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -9.2728 -5.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -8.0563 -4.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -7.0360 -5.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -5.8002 -4.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -5.5735 -3.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -6.6040 -3.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -7.8349 -3.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -4.2510 -2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -4.0625 -1.9028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.7997 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -2.8861 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -2.7345 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.8278 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -0.4800 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 0.3589 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -0.5992 -3.0183 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.1172 -2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -3.2951 -3.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 1.7872 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 2.0661 -0.0035 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9976 1.5672 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.5250 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -0.0036 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 3.5740 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -12.8716 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 -11.3241 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -12.6772 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -13.2635 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -12.4734 -4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -9.2357 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -10.0209 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -7.2121 -6.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -5.0078 -4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -6.4342 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -8.6305 -3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 1.9583 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 2.4438 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 1.8841 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 1.8753 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -0.3675 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 -0.3826 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 3.7703 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 3.9566 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 4.0691 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 33 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > ZINC02812855 $$$$ ZINC02885355 -OEChem-08230709453D 64 68 0 1 0 0 0 0 0999 V2000 7.4311 3.8053 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5787 2.4459 -0.4463 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8793 2.5934 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 1.7161 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 0.8977 -1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 1.9730 0.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 1.2212 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 -0.1277 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -0.8671 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -0.2654 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 1.0788 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 1.8224 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -1.0749 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 -2.5204 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4315 -3.3422 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -2.7460 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 -2.7733 3.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.9514 3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -2.5477 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -0.5059 2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -0.4786 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -1.3005 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 1.6555 -1.1423 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4829 1.4222 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2220 0.1410 -2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1049 -0.0852 -4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2577 0.9600 -5.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 2.2357 -4.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6358 2.4699 -3.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8837 1.0385 -0.3018 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8919 0.8326 -1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0890 1.9509 0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -0.5551 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 4.4179 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3992 4.3054 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 3.6610 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4579 2.6789 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -0.5981 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -1.9162 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 1.5469 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 2.8713 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -1.0554 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -2.9452 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -3.3228 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -4.3720 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -3.3315 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 -3.8031 3.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.3485 4.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -1.9709 4.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -1.9622 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -3.5775 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 0.0796 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -0.0811 3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 0.5512 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -0.8757 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -1.2810 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 -0.6766 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8980 -1.0803 -4.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 0.7795 -6.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6418 3.0498 -5.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8431 3.4664 -3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1470 -1.2459 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0446 -0.9663 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 -0.4107 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 21 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > ZINC02885355 $$$$ ZINC02995721 -OEChem-08230709453D 53 57 0 0 0 0 0 0 0999 V2000 -2.3754 0.0456 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.7080 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3876 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.1181 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4768 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.0637 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.6644 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.3353 -0.0390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 1.3419 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 2.0473 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 1.7848 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 3.1061 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 3.9075 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 3.5876 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 5.0395 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9712 5.6335 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9800 4.9572 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0702 7.1080 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1239 7.8263 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0944 7.1742 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1550 7.9058 3.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2510 9.2953 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 9.9600 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2270 9.2385 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2595 9.8593 -0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2013 9.2133 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1072 7.8281 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0468 7.0496 -2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 7.9649 -3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 9.1830 -3.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2372 10.0461 -2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.6690 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 0.6785 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -0.6360 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.9029 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 3.1969 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.7438 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 1.1438 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2573 3.2120 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 3.2217 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0198 6.0978 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1280 7.4026 4.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 9.8537 4.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3616 11.0373 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0213 6.6020 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 6.2603 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 7.4297 -4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6357 8.2903 -3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 8.8517 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4753 9.7581 -4.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9794 10.8364 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 10.4944 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC02995721 $$$$ ZINC03235794 -OEChem-08230709453D 58 60 0 0 0 0 0 0 0999 V2000 -6.3354 4.5081 8.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 4.2777 6.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 5.1938 5.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2372 6.6535 6.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9449 4.8804 5.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8687 4.9669 4.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3475 5.6876 3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 5.4819 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 4.5506 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 3.8243 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 4.0386 4.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 4.3464 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 3.4984 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.1274 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.2656 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 1.7712 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 3.1435 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 4.0041 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 0.8973 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -0.2918 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 -0.6375 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -1.1920 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -2.3846 -1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -3.3028 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -3.0953 -1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -4.5469 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -4.7623 -2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 -5.8941 -3.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -6.6794 -3.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -6.7898 -2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -5.4632 -2.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 5.5481 8.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4023 4.2849 8.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8370 3.8555 8.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 3.2378 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 4.5010 6.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7356 7.3061 5.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6558 6.8176 7.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 6.8767 6.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0947 3.8405 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3635 5.0445 6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4433 5.5330 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1355 6.4123 3.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 6.0456 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 3.0957 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 3.4772 5.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 1.7342 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.1985 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 3.5374 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 5.0713 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 1.1464 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -0.6759 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 -1.4497 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -4.0092 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 -6.1937 -4.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -7.6737 -4.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -7.3509 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -7.2928 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > ZINC03235794 $$$$ ZINC03277204 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 -5.0801 -2.2185 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -1.8787 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -2.8990 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 -1.9197 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 -0.4987 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 0.6476 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 1.7333 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 3.1221 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 3.8965 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 3.2983 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 4.0756 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 3.4759 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 2.0981 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 1.3131 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 1.8971 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 1.1106 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -0.2121 0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 5.2777 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 6.0968 0.7682 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 7.4787 0.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 5.4467 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 5.8503 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 6.5898 3.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 6.2035 4.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 5.0965 5.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 4.5660 3.5222 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 0.7767 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 0.7042 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5176 0.9755 1.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 1.0937 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -2.1893 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 -3.2166 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 -1.4916 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -2.6570 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -3.8972 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -2.8699 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9144 -1.1928 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 -2.9179 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 -1.6776 3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 3.5837 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 5.1454 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 4.0777 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 1.6458 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 0.2455 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 5.7576 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 7.4680 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 6.7754 5.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 4.6529 6.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3874 1.2508 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2092 1.9397 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3692 0.1795 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 17 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC03277204 $$$$ ZINC03308565 -OEChem-08230709453D 60 63 0 1 0 0 0 0 0999 V2000 -0.9357 -2.5541 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -2.8922 0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5388 -2.4567 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -4.3887 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -4.9868 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -5.0624 0.9478 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -6.4364 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -6.9961 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 -8.3526 2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -9.1616 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -8.6095 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -7.2388 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -9.4691 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -8.9878 -1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -10.9475 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -2.2181 0.0058 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -0.4945 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 0.0504 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 1.3311 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.6828 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 0.5243 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 0.4078 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -0.4009 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 -0.5226 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 -1.2320 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -0.4233 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -0.3016 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 3.0629 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 3.4498 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 4.7381 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 5.6502 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 5.2770 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.9882 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 3.6242 -1.7469 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 -1.4717 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -2.9896 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -2.9600 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -4.5951 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -6.3687 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -8.7805 3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -10.2208 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 -6.8064 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -11.4264 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -11.3173 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -11.1250 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 1.4024 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -1.3955 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 0.1045 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 0.4720 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -1.0987 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -1.3187 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -2.2266 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 0.5713 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 -0.9287 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 0.2745 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -1.2962 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 2.7409 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3536 5.0370 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 6.6585 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 5.9938 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC03308565 $$$$ ZINC03338648 -OEChem-08230709453D 56 58 0 1 0 0 0 0 0999 V2000 -5.7526 -2.9163 2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 -2.6129 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8488 -1.1646 0.3843 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.6789 -0.4035 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 0.9804 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 1.7314 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 1.1032 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -0.2808 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -1.0317 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 1.8657 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 3.0751 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 3.5399 1.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1699 3.8471 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 5.4160 1.4687 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 6.0924 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 5.5311 0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 6.3064 0.7876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 7.3928 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 7.2829 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 8.5305 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 9.6314 2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 10.6885 2.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 10.6645 2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 9.5742 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 8.5106 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 11.7109 2.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 12.7998 3.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1568 -0.5133 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8719 -1.0064 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9981 -0.8559 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 -3.9939 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 -2.4345 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -2.5367 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -3.0947 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 -2.9925 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7189 1.4692 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 2.8076 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.7695 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 -2.1079 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 1.5231 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 3.2634 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 4.0445 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 9.6528 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 11.5385 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3589 9.5598 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 7.6632 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 13.2227 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 12.4413 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 13.5659 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 0.5667 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2725 -0.7624 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0074 -2.0864 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8450 -0.5219 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4887 -0.5046 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9713 -0.3713 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1336 -1.9359 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > ZINC03338648 $$$$ ZINC03352445 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -4.2767 -1.2271 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 0.0678 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 1.1335 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 0.9144 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 -0.3872 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -1.4522 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.3488 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 1.1478 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 1.8415 0.0192 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7237 3.4851 0.0446 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 3.7278 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 4.0273 0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 4.0348 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 4.5428 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 4.9823 -3.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 4.8954 -4.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 4.3809 -3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 3.9507 -2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 3.3040 -1.6911 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 5.5328 -4.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 5.6074 -3.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 5.9520 -5.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 6.4977 -5.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 5.3307 -6.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6534 5.8198 -6.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9895 6.2987 -8.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8532 7.1210 -8.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2275 8.0867 -7.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 7.4122 -7.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 -2.0604 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 0.2446 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 2.1422 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -2.4628 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -0.8630 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 -0.7973 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 1.3713 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 1.4366 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 4.6042 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 5.2308 -5.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 4.3128 -4.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 5.8925 -5.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 7.0495 -5.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 4.9909 -7.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1914 4.5102 -5.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8031 6.6466 -5.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3297 5.0080 -6.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8891 6.9130 -7.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1873 5.4284 -8.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2540 7.6801 -9.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0853 6.4374 -9.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 8.3430 -6.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9194 8.9903 -8.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3378 8.1841 -6.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 6.8584 -7.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > ZINC03352445 $$$$ ZINC03354218 -OEChem-08230709453D 50 54 0 0 0 0 0 0 0999 V2000 1.1129 1.7462 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 1.8115 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 1.3646 -1.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 2.0088 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 2.9558 -2.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 1.5639 -3.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 2.1073 -4.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 1.5102 -5.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 0.2073 -4.6847 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 0.4689 -3.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 -0.1203 -1.9444 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 0.3064 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -0.4997 0.6157 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -1.7698 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -2.6066 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -3.6170 1.3925 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5744 -5.7731 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 -4.4005 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -5.3144 2.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 -4.1107 3.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -4.8568 4.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 -4.5382 6.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -3.4831 5.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -2.7344 4.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -3.0371 3.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -2.3250 2.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 1.8740 -7.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 3.2696 -7.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 3.3178 -6.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 3.2953 -5.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 1.2189 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 2.8261 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 1.6048 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 2.8828 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 -1.2928 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 -2.4064 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 -5.6787 4.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -5.1142 6.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -3.2473 6.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 -1.9163 4.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 1.1475 -7.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 1.8853 -7.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 3.4625 -8.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 4.0217 -6.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 2.4546 -7.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 4.2323 -7.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 3.1936 -4.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 4.2204 -4.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC03354218 $$$$ ZINC03497471 -OEChem-08230709453D 53 55 0 0 0 0 0 0 0999 V2000 -1.4418 2.1996 4.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 1.3817 4.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 0.0323 4.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.7188 3.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.1224 3.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 1.2259 2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 1.9844 3.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 3.3520 3.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 4.2572 3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 3.8884 5.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 5.7275 3.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 6.4903 4.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 7.8314 4.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 8.3493 3.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 8.6686 5.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 9.2099 6.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 9.8913 7.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 9.8414 7.7721 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 9.1299 7.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 8.8469 7.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 8.7539 6.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 8.4851 6.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 8.3190 8.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 8.4154 9.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 8.6786 8.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 9.0654 5.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 1.8749 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.7172 2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.2041 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 2.5244 5.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 3.0723 4.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 1.5937 4.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 -0.4364 5.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.7736 4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -0.7119 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 3.6486 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 6.0218 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 5.9241 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 8.8882 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 8.4084 5.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 8.1129 8.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 8.2849 10.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 8.7537 9.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 9.8739 4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 9.1103 5.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 8.1075 4.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 2.9345 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 0.6576 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 2.1950 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 2.1866 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 0.1445 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 1.3165 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 1.6735 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC03497471 $$$$ ZINC03505159 -OEChem-08230709453D 58 61 0 1 0 0 0 0 0999 V2000 6.4638 3.3439 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 2.1572 0.9041 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6769 1.6093 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 1.2433 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 1.0219 2.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 0.6719 2.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -0.0837 3.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 -1.1892 3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 -1.9327 4.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6725 -1.5850 5.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -0.4751 5.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 0.2657 4.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 -2.3815 6.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 -2.0785 7.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8492 -3.5752 6.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.6416 0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 2.9219 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 2.7659 -1.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 3.4191 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 2.5199 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 1.1333 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 0.3065 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 0.8234 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 2.1648 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 3.0500 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 4.3675 -0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 5.2242 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 4.7875 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 5.7176 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 7.0141 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 8.0378 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 7.5170 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 6.6839 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 3.8919 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4912 2.9803 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 4.0050 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 0.7868 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4898 -1.4592 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9344 -2.7878 4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -0.2032 6.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 1.1219 4.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7871 -3.2863 7.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 -4.3147 7.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8009 -4.0141 5.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 0.7216 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -0.7627 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 0.1483 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 2.5490 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 5.2193 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 5.9553 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 6.8269 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 7.3933 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 8.9766 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 8.2066 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 8.3553 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 6.8957 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 7.0412 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 6.7987 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > ZINC03505159 $$$$ ZINC03555897 -OEChem-08230709453D 53 54 0 1 0 0 0 0 0999 V2000 -8.4743 -1.0332 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1879 -0.2049 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 -1.0172 -0.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9607 -1.9715 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 -1.2675 -1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 -0.2514 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 -0.7984 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -0.0987 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 1.1552 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 1.7039 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 0.9969 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2088 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0038 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.9801 0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2849 2.6829 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 2.7485 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 1.0578 -0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 1.5195 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 2.6613 -1.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.6377 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -0.6758 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -1.4940 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 -1.0174 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 0.2815 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 1.1113 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 2.7398 -2.1754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.1513 -0.0259 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 -3.4841 0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -3.1294 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -4.1293 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7423 -1.2875 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3179 -1.9478 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2793 -0.4546 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 0.0493 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3444 0.7096 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4748 -0.3132 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5725 -1.8462 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 -1.8214 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.7735 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -0.5261 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 2.6809 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 1.4213 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 2.8332 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 3.3064 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 3.4409 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 2.0457 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -1.0497 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -1.6631 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7914 0.6466 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -4.0266 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -5.1780 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -3.7709 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC03555897 $$$$ ZINC03566974 -OEChem-08230709453D 56 58 0 1 0 0 0 0 0999 V2000 8.7842 3.0750 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7299 2.3295 -0.6964 N 0 0 3 0 0 0 0 0 0 0 0 0 9.4873 1.1664 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4485 1.0908 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1923 -0.0625 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9884 -1.1374 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0361 -1.0636 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 0.0847 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 2.8657 0.5423 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6988 4.2794 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2377 2.2278 1.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 2.2509 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 1.0221 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 0.5350 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 1.2844 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 2.5206 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 2.9988 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 0.7683 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -0.3109 -0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 1.4944 -1.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 0.9830 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 1.3435 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.1761 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 -0.3120 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.9559 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 -0.0460 -3.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 0.5031 -3.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 1.6090 -2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5799 3.8182 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9829 2.3865 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 3.5750 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6113 1.9315 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9369 -0.1235 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5741 -2.0368 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8791 -1.9051 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5418 0.1419 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 0.4432 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 -0.4240 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 3.1033 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 3.9571 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 2.3556 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -0.1006 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 0.6850 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 2.3781 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.6028 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 1.6900 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -0.4266 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -0.7986 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -1.9218 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -1.0976 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 0.7818 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -0.6165 -3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 0.9097 -4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -0.2999 -3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.2645 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 2.1876 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > ZINC03566974 $$$$ ZINC03639638 -OEChem-08230709453D 64 66 0 1 0 0 0 0 0999 V2000 0.5281 6.5801 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 5.9690 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 4.5963 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 4.0333 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 4.8511 -2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 6.2231 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 6.7860 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 8.1775 -1.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 4.2403 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 5.3516 -4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 3.4144 -4.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 3.3350 -3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 2.2821 -1.8723 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 1.6598 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3390 2.0430 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.1445 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.4333 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.6152 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -0.0901 -0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5337 1.3572 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 2.0417 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 2.9305 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -0.7112 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -0.3340 -3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -0.9457 -4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -0.3552 -4.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 -1.2438 -5.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 -2.3311 -5.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -2.1559 -4.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -0.4654 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -1.9871 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 0.0461 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 6.6948 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 5.9307 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 7.5568 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 3.9607 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 6.8588 -3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 8.7483 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 8.5707 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 5.9966 -5.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 4.9099 -5.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 5.9400 -4.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 2.6227 -3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 2.9727 -5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 4.0594 -4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 3.9234 -3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 2.8933 -4.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 2.5433 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -1.5912 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -0.4568 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5295 -0.3376 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.7959 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -0.7076 -3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 0.7507 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.6208 -4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 -1.1047 -5.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 -2.8664 -4.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -0.0131 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -2.2560 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -2.3485 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -2.4410 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 1.1301 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -0.2213 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 -0.4063 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 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 M END > ZINC03639638 $$$$ ZINC03771837 -OEChem-08230709453D 54 56 0 0 0 0 0 0 0999 V2000 2.4288 4.1012 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 3.3165 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 1.9555 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 1.2453 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 0.0281 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 1.9347 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -0.3069 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 3.2923 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 3.9514 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 4.1833 0.4907 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 5.8745 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 6.8393 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 7.3716 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 8.2640 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 8.6171 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 8.0872 2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 7.1965 2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 6.6746 3.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 7.0837 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 8.8319 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 8.5247 -2.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 9.7965 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.2269 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 1.0019 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 -0.1074 -2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -0.3128 -3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.5892 -4.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 1.6985 -4.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 1.9024 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 0.3866 -5.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.7766 -6.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 4.2840 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 5.0535 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 3.5340 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 5.9697 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 6.0998 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 7.0989 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 9.3086 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 8.3612 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 6.5941 5.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 8.1648 4.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 6.8042 4.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3891 10.5977 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 10.1081 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 9.3090 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 1.8236 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 0.2657 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.8116 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -1.1773 -4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 2.4019 -4.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 2.7661 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -0.8181 -7.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -1.6673 -6.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -0.7318 -6.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC03771837 $$$$ ZINC03839915 -OEChem-08230709453D 59 63 0 1 0 0 0 0 0999 V2000 -2.2087 1.6548 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 1.9876 1.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2779 1.4877 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 3.4924 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 4.1280 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 5.8165 1.2429 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 5.5613 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 4.2617 2.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 6.4902 3.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 7.7912 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 8.1516 2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 8.7982 3.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 10.0985 3.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 11.1286 4.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 10.8935 5.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 11.9413 5.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 13.2254 5.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 13.4631 4.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 12.4177 4.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 3.5287 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 1.9991 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0185 1.5101 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5420 1.8803 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6022 -0.3669 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.4625 -1.3341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2040 0.0356 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -0.1387 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 1.3909 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -1.9492 -1.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0811 -2.5309 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -1.9750 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 -2.9612 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -0.7048 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -2.4728 -2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 1.6492 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 0.5771 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 1.9944 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 2.1559 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 6.2020 3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 8.7992 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 8.5338 4.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 9.8915 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 11.7582 6.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 14.0439 6.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 14.4668 4.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 12.6039 3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 3.9233 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 3.7710 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -0.5752 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -0.5235 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 1.6626 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 1.8046 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -1.8623 -3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -2.4218 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -3.5071 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 0.5689 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 1.9956 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 2.1339 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 29 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > ZINC03839915 $$$$ ZINC03840029 -OEChem-08230709453D 58 62 0 1 0 0 0 0 0999 V2000 3.6811 3.4562 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 2.2690 1.0076 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7527 2.3971 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 2.1966 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 0.9955 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9835 1.4426 1.0113 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7482 3.1588 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 3.2605 1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 4.1650 1.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0122 3.8541 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 2.6965 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0451 4.9451 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4235 4.3365 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0315 3.9571 2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2938 3.3940 2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9525 3.2203 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3468 3.6050 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0822 4.1628 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -0.3483 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.2404 1.1542 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5599 0.9721 0.4139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7972 0.9121 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 0.9537 0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8421 0.9380 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -0.3358 -0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8510 -0.4643 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -1.4846 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -1.5488 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4574 -0.3998 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.5223 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 2.2111 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 1.9817 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -0.5465 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -0.0383 2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 3.3281 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 3.5081 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 4.3780 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4218 5.0909 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9398 5.6381 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9003 5.4812 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5187 4.0968 3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7669 3.0931 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9403 2.7838 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8615 3.4693 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6090 4.4634 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 -1.0478 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -0.6988 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -1.2971 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -2.4193 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.3474 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 -1.7782 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -0.1613 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -1.6355 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -0.2293 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -0.8682 3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 0.8961 2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 0.0012 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 28 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC03840029 $$$$ ZINC03972029 -OEChem-08230709453D 55 58 0 1 0 0 0 0 0999 V2000 -8.5862 -0.4134 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7344 0.3572 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6439 1.7366 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4052 2.3488 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2520 1.5781 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3455 0.1938 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 2.1779 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 1.3218 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 2.1711 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 1.2544 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.0476 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -0.6776 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.0293 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4117 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 2.0907 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.8266 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.7085 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -0.3329 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -1.0237 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -0.6437 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 -1.0133 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 -0.3203 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8972 2.5733 0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6829 3.5776 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5107 2.6306 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0074 3.0812 -2.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7329 2.0748 -1.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9656 1.6818 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9971 1.1529 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9296 1.9403 0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6595 -1.4909 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7035 -0.1195 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3350 3.4265 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4491 -0.4085 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 0.6975 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 0.6878 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 2.7953 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 2.8050 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 0.6301 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 0.6205 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -0.5571 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.7574 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 1.9615 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -1.7826 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.7475 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -0.6569 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -2.1046 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -0.7250 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 -2.0940 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -0.7070 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -0.6354 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 0.7603 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3630 1.9731 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > ZINC03972029 $$$$ ZINC04157649 -OEChem-08230709453D 58 61 0 0 0 0 0 0 0999 V2000 -6.0836 1.1250 -4.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 1.9959 -3.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 3.3287 -3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 2.2547 -5.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 1.2861 -3.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.0527 -3.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -0.6021 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -0.0178 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3408 1.2239 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 1.8707 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7140 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.9286 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -0.0020 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -0.6542 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -0.4367 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 1.0037 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 1.8600 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 3.1915 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 3.9785 -0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 3.5782 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 3.5221 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 2.6784 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 1.4406 -0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 3.1008 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 4.4112 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2433 4.8025 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 3.8936 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9540 2.5880 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 2.1898 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5577 4.2820 -1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8020 5.6379 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 1.4552 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 0.9407 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8418 1.6385 -4.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 0.1755 -4.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 3.9491 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9362 3.8422 -3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 3.1443 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 1.3052 -5.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 2.7681 -5.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 2.8751 -5.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -0.3983 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -1.5644 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.6793 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 2.8336 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -0.2095 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.7214 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -0.7125 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -1.0671 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 5.1169 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 5.8158 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7476 1.8849 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 1.1750 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3503 6.3072 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8766 5.8159 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3655 5.8250 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 1.7703 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 1.9325 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 32 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 2 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > ZINC04157649 $$$$ ZINC04249567 -OEChem-08230709453D 53 56 0 1 0 0 0 0 0999 V2000 0.3654 -4.7427 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -4.2318 -0.0234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7171 -4.6413 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -2.7269 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -2.1466 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 0.7277 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.7990 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -0.2658 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3892 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 2.0841 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 1.4080 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.0320 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.6950 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -2.0515 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -4.7547 -1.0198 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -6.5013 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -7.1503 -0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -8.4144 -0.5602 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -8.6464 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -7.4363 -1.5881 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -7.1937 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -7.1915 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 -7.9914 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -9.9979 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -10.6999 -2.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -12.0720 -3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -12.9175 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -12.2155 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -10.8433 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 -4.3331 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -4.4277 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -5.8311 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 1.9204 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.1641 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 1.9687 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -0.4829 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -7.9804 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -6.2280 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -6.5303 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -7.9899 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -8.6525 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -9.8729 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -10.8249 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -10.0975 -3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -11.9470 -3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -12.5721 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -13.8950 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 -13.0425 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -12.0905 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -12.8179 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -10.3432 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -10.9684 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC04249567 $$$$ ZINC04300553 -OEChem-08230709453D 47 49 0 0 0 0 0 0 0999 V2000 1.7490 1.6803 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 1.1063 -1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.2736 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -0.9541 -1.4636 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -2.5228 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -2.9469 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -4.1743 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -4.9894 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -4.5742 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -3.3395 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -5.3998 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 -4.8575 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8939 -3.6492 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 -5.7313 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2783 -5.3042 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0136 -6.3883 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 -7.4844 0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -7.0518 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5238 -8.8318 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -9.1711 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2358 -10.5000 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2751 -11.4921 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9398 -11.1574 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 -9.8304 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7685 -3.8795 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -6.3064 1.2685 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1569 -6.6336 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -7.0627 1.2150 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8071 2.6634 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 1.7711 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.0153 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 1.0155 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 1.7713 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -0.9386 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -0.1829 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -2.3141 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -4.4999 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -3.0143 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -6.3627 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 -8.3966 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2779 -10.7645 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5685 -12.5305 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1918 -11.9345 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 -9.5696 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9851 -3.5495 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6747 -3.8189 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0002 -3.2394 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04300553 $$$$ ZINC04350470 -OEChem-08230709453D 55 57 0 0 0 0 0 0 0999 V2000 4.4102 0.9329 2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 1.5389 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 1.0094 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 1.6154 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 1.5565 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 1.0631 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 3.0633 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 3.6817 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 3.7238 1.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 5.1246 1.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 5.9324 1.2172 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 7.3118 1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 5.4340 0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 5.4458 2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5400 4.3452 2.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1087 3.9397 3.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8420 4.6461 5.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 4.2614 6.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1346 4.9693 7.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2846 6.0731 7.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 6.4750 6.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 5.7685 5.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4042 6.1536 3.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 1.2096 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -0.1528 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 1.3102 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 1.2622 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 2.6247 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 1.2860 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -0.0764 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 1.3387 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 2.7011 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 1.2182 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 1.4012 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 1.1792 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 1.4241 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -0.0268 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 3.2292 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 5.6213 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7504 3.8034 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7658 3.0827 3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0765 3.4082 6.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5768 4.6713 8.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 6.6180 8.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 7.3325 6.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 7.0070 3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 M END > ZINC04350470 $$$$ ZINC04372997 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 4.8133 4.0019 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 3.2925 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 2.2045 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 3.8672 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 3.1640 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 1.7775 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 1.0678 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 1.7417 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 3.1515 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 3.8607 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 5.2163 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 5.8527 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 5.1171 -2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 5.7665 -3.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 7.1484 -3.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 7.8838 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 7.2394 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 7.8542 -4.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 8.7382 -5.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 6.8186 -6.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 8.7223 -5.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 3.8710 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 5.0865 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 3.1124 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 3.7841 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 3.0661 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 1.6831 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 0.9998 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 1.7065 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 0.9852 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 -0.2304 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 4.9582 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 3.3877 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 4.1728 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 4.7700 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 1.2478 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.0121 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 4.0378 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 5.1945 -4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 8.9630 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 7.8143 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 8.1197 -5.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 9.2487 -6.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 9.4760 -4.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 6.1888 -5.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 7.3291 -7.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 6.2001 -6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 9.4601 -4.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 9.2328 -6.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 8.0925 -4.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 4.8638 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1448 3.5889 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 1.1331 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 -0.0802 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 30 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > ZINC04372997 $$$$ ZINC04434155 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 -2.8336 8.7250 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 8.4815 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 7.7363 0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 8.4560 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 8.7225 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 6.3448 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 5.6637 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 4.3014 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 3.5751 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.1583 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.4711 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 2.2335 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 1.6481 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 3.5765 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 4.2566 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 5.6438 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -0.0040 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -0.8707 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -2.1167 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -2.6359 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -1.1359 0.0069 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -3.9622 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -4.9828 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -4.7388 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -5.7483 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -7.0039 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -7.2518 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -6.2453 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -8.1047 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 9.3006 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 9.2794 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 7.7683 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 9.4382 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 7.9059 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 9.4039 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 7.8536 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 7.7746 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 9.3249 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 9.2579 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 6.2196 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 3.7805 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 1.6253 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 6.1775 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -4.1816 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 -3.7597 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -5.5581 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -8.2335 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -6.4394 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -8.6477 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -7.6730 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 -8.7895 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > ZINC04434155 $$$$ ZINC04452322 -OEChem-08230709453D 59 63 0 0 0 0 0 0 0999 V2000 -1.2377 3.1328 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7507 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 0.9231 -0.0189 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 1.8087 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -0.3650 0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.6779 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -0.4680 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -0.6638 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 0.2920 -4.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 1.4432 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 1.6293 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 0.0863 -5.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 0.9206 -6.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -1.0264 -6.4247 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -1.2303 -7.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -2.5604 -8.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -2.7734 -9.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 -1.6306 -10.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -1.8435 -12.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 -3.1737 -12.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -4.3165 -11.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 -4.1035 -10.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3041 -4.3420 -11.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -3.0118 -11.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -1.8691 -12.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5001 -2.7989 -9.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 3.7181 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2087 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -1.5567 -4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 2.1868 -4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 2.5197 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -1.6922 -5.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -0.4161 -8.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -1.2484 -7.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -3.3745 -7.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -2.5422 -8.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -1.6124 -10.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -0.6830 -10.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -1.0294 -12.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 -3.3254 -13.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -3.1555 -12.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 -5.2641 -12.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 -4.9176 -9.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -4.0853 -10.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -5.1561 -11.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 -4.4937 -12.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -3.0300 -11.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 -2.0208 -13.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -0.9214 -11.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -1.8513 -9.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 -3.6130 -9.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > ZINC04452322 $$$$