71500308 -OEChem-05052402493D 80 83 0 1 0 0 0 0 0999 V2000 0.4102 1.9051 2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 1.7788 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -3.7586 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 0.4468 -0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 1.4777 1.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -3.5154 0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 -1.0748 -2.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -2.1268 0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 -0.9885 -0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 0.2515 0.9289 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1561 -0.3788 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 1.3957 1.9734 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1903 -0.8058 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -1.5499 -0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0173 -2.5832 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 0.9492 2.8872 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1256 -0.4401 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 0.8166 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -2.1915 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 2.5825 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -3.1274 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 1.4603 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -1.3652 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -3.1642 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 2.4001 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -2.9103 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 -0.1909 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 1.9466 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 1.3067 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -3.1192 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -3.4856 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 1.7654 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 1.9407 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 3.2632 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5612 1.4201 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 2.8698 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 1.0058 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 2.8641 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 1.0000 -2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 1.9293 -2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -0.7252 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.3492 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 1.0061 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -1.1885 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 0.9192 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.1365 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 -2.3954 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 -3.1653 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 3.2810 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 3.1822 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 2.3000 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -4.1237 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -3.0162 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 0.8159 3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 2.4801 3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 -1.2667 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 3.1522 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 1.6573 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 2.8957 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -2.6115 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4389 -0.5185 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 -0.4090 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 1.2919 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 2.9642 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 1.8505 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 1.5937 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -3.0140 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -3.7435 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 1.2349 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 3.5564 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 3.5228 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 3.8571 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7056 0.3387 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4086 1.8424 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 1.8192 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 3.6018 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 0.2518 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6194 3.5870 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 0.2670 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 1.9235 -4.0202 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 > 71500308 > 1.4 > 20 15 1 47 34 51 41 56 42 49 50 29 52 44 18 59 28 13 19 31 25 53 40 43 38 36 23 35 58 21 54 14 17 33 60 10 5 46 45 9 39 24 37 48 30 8 7 26 2 57 55 12 6 32 27 3 22 16 11 4 > 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 > 0443021400000014 > 87.4956 > 60.925 > 10079526 769 17917150481735780387 10721379 63 18337113359091214006 10816530 90 17845377648672145405 10906281 52 17968100875250225868 11445158 3 17690302411935841176 11513181 2 17701795852432299767 11578080 2 18188217584256780843 13782708 43 12895075089746226925 14295346 376 18271254910584832499 14840074 17 17749661974392766221 14931854 50 18058748991233288820 19309040 13 16589443101833937612 27425 322 17240760735321469802 437795 70 17917996126484168617 513532 50 16987418992326477107 5265222 85 17831583446051488132 57527295 17 18129937992143807447 > 772.13 14.85 4.93 2.78 16.83 3.26 0.27 -11.05 -8.61 -4.31 -0.41 -2.16 -1.58 -2.54 > 1629.778 > 429.5 > 2 5 10 $$$$