60157080 -OEChem-05072407123D 80 83 0 1 0 0 0 0 0999 V2000 3.0612 -2.4772 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 -1.1887 -2.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -1.7469 2.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 0.0943 -0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 -0.0673 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 0.6812 3.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -1.8339 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -1.7645 1.6615 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 0.4168 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.3143 -0.7244 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6423 -3.0350 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -3.1714 -1.4022 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0932 -2.0100 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -2.3536 0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2833 -1.9401 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 -2.3725 0.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4054 -2.0390 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -0.9845 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -1.1543 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 -3.4567 -2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -1.3455 3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 -1.3134 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -0.9289 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 0.1492 3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -0.0077 -3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 1.1409 2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 0.9207 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 0.9735 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1456 1.6463 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 2.3607 3.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 2.0274 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5261 2.2336 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 2.2617 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4649 1.1102 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1552 2.9957 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 2.6340 -2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 3.0868 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 3.8316 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 4.2843 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 4.6568 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -3.1702 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -4.0492 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -4.1407 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -3.1297 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -3.3383 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -1.8542 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.3140 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 -0.2462 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -2.6290 -3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -3.7890 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 -4.2760 -3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.6947 3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -1.8326 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 -1.5730 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -1.2437 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 1.0976 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -0.3085 -4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 0.5100 -3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 0.6509 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 1.0083 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 1.6120 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 0.0897 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 0.7355 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 1.0676 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2490 0.9586 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 2.4602 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 3.3580 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 2.6003 3.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4039 2.9355 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4783 1.4955 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1443 0.6699 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5240 0.3138 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1190 3.4279 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 3.8148 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3204 2.3378 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 1.9981 -2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 2.8069 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 4.1211 -3.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 4.9262 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 5.5889 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 31 1 0 0 0 0 7 23 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 26 2 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 69 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > 60157080 > 1.4 > 44 72 2 20 15 35 65 52 66 56 53 23 39 64 62 8 48 29 4 17 51 26 34 14 7 31 45 47 49 28 6 58 16 59 43 25 50 36 61 67 60 21 41 9 68 27 1 24 55 40 71 38 46 37 30 22 32 33 54 12 11 69 13 57 63 70 3 5 18 19 10 42 > 44 1 -0.56 10 0.2 12 0.28 13 -0.03 14 0.06 15 0.57 16 0.42 17 -0.29 18 0.66 19 0.06 2 -0.43 21 0.48 22 0.28 23 0.57 24 -0.04 25 0.28 26 -0.15 27 0.3 28 0.42 3 -0.57 30 -0.15 31 -0.01 33 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 46 0.15 5 -0.56 56 0.37 6 -0.28 60 0.15 67 0.15 68 0.15 7 -0.57 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.47 80 0.15 9 -0.73 > 15.2 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 32 34 35 hydrophobe 5 6 24 26 30 31 rings 6 1 10 12 13 16 17 rings 6 33 36 37 38 39 40 rings 6 8 10 11 13 14 15 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395EC980000002C > 91.0062 > 60.925 > 10673678 19 18343022220119285143 11578080 2 18043272294718428971 12104220 4 17240767327812050069 12355185 293 13973974190827934649 12422481 6 13048150279586204186 12741549 16 18052807062355427246 13383661 66 12607401088042683981 13617811 41 17260450991357434759 13761468 95 17113870642826170316 15475509 35 8790876376648156815 17974551 9 15797372641027352596 20715895 44 18412543202177124226 21987440 362 17841120519616628728 27425 322 17386010632081917793 3493558 16 18340213998634020252 392239 28 15215802355585179192 57527306 92 18270104718422293514 57527358 35 17896325899072646898 > 772.13 13.93 5.56 3.8 39.65 3.77 -2.47 16.02 7.36 -5.24 2.79 -1.99 0.93 0.76 > 1629.284 > 429.9 > 2 5 10 $$$$