marinedrugs-11-01071-s001.mol corina 04151404323D 1 1.00000 0.00000 CORINA 3.49 0023 12.04.2013 105116 0 0 0 0 0 0 0 0999 V2000 0.9392 1.3267 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.3156 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 0.2664 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -0.8051 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -0.8160 3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 0.2441 2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 2.4719 2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 2.4730 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 1.2649 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 1.2147 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -0.3599 0.9837 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -1.1867 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -0.0387 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 3.7540 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 6.2555 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 4.8545 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 4.6616 0.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 7.2285 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 8.7498 0.2484 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 8.0182 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 6.7491 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 8.8136 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5350 9.8790 -1.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8670 9.1323 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 8.3459 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 10.2937 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 10.4905 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 11.6996 1.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 9.5608 1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2065 9.5113 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5299 10.7346 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8562 10.7930 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3612 9.6656 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3777 8.8541 -0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6058 6.0546 -0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6618 7.2514 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6922 8.5530 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7828 9.6117 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8917 5.0338 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1248 5.5858 2.1465 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.9069 7.2514 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0692 3.6150 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1519 2.9224 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0274 1.2714 -0.0469 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.5181 1.6288 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2254 2.8749 -0.6052 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6220 0.6220 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5768 0.1893 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9741 -1.0799 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1344 -1.6521 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4377 -0.6271 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3851 0.7865 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3244 0.2076 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0344 0.1997 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 0.0198 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -0.0913 1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1582 1.8261 -0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2014 1.0600 1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5347 1.1151 2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8295 0.2023 3.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4588 2.0821 2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6815 2.1351 2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9818 1.2170 3.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0510 0.2507 4.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1838 1.2673 4.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5577 11.8164 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8380 8.7146 -1.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.2382 9.8581 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4562 11.0031 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2334 10.8805 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5029 9.9268 -2.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3011 8.9264 -2.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3875 9.1956 -3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5066 10.4947 -3.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1618 11.3788 -3.1322 S 0 0 0 0 0 0 0 0 0 0 0 0 -18.3911 8.1696 -3.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2216 6.9000 -3.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.1194 5.9037 -3.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3185 5.6269 -5.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1825 4.6680 -5.4533 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.3801 4.3931 -6.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7433 3.7861 -7.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.1466 3.4486 -8.3298 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.3592 3.6170 -9.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4114 3.6875 -10.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4688 2.6641 -10.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4422 2.8456 -8.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5895 1.5074 -7.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7043 0.7744 -8.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.7049 1.0901 -7.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.8861 -0.4215 -7.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.8871 -1.5014 -7.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0620 -2.6520 -6.9113 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.9636 -0.5838 -6.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9058 -1.3536 -8.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.0656 -3.6353 -6.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.6348 -4.2231 -8.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6757 -5.1698 -8.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.5051 -4.0413 -5.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1452 -3.8535 -9.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.3725 8.4683 -4.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.7953 5.2042 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4775 3.6012 -6.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.3067 3.4166 -7.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7030 6.2638 -5.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 2 7 1 0 8 7 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 10 1 0 14 8 1 0 15 16 1 0 16 14 1 0 16 17 2 0 15 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 15 1 0 20 22 1 0 23 24 2 0 24 25 1 0 25 22 1 0 22 26 1 0 26 27 1 0 27 28 1 0 27 29 2 0 24 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 30 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 35 39 2 0 39 40 1 0 40 41 1 0 41 36 2 0 39 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 42 1 0 47 45 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 47 1 0 48 52 1 0 52 53 1 0 53 54 1 0 13 55 1 0 54 55 1 0 55 56 2 0 52 57 2 0 53 58 1 0 58 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 60 2 0 63 65 1 0 31 66 1 0 13 12 1 0 37 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 70 38 2 0 68 71 1 0 71 72 2 0 72 73 1 0 73 74 2 0 74 75 1 0 75 71 1 0 73 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 83 1 0 87 88 1 0 88 89 1 0 88 90 2 0 89 91 1 0 91 92 1 0 92 93 1 0 91 94 2 0 92 95 2 0 93 96 1 0 96 97 1 0 97 98 1 0 96 99 2 0 97100 2 0 76101 2 0 78102 2 0 82103 2 0 81104 1 0 79105 2 0 M END $$$$