@MOLECULE simeprevir 99 105 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2317 -1.7219 -1.8220 C.3 1 UNL1111111111 -0.2960 2 C -1.4352 -1.2620 -0.9881 C.3 1 UNL1111111111 -0.1968 3 C -0.7967 -0.8626 0.3697 C.3 1 UNL1111111111 -0.1873 4 C 0.5198 -0.1837 -0.0201 C.3 1 UNL1111111111 -0.3127 5 C 0.9186 -0.7958 -1.3751 C.3 1 UNL1111111111 0.1310 6 C -1.7420 0.0601 1.1097 C.2 1 UNL1111111111 0.5892 7 O -1.5882 1.2616 1.2090 O.2 1 UNL1111111111 -0.5531 8 N -2.8563 -0.5854 1.6136 N.am 1 UNL1111111111 -0.5989 9 C -2.4895 -2.3358 -0.7910 C.2 1 UNL1111111111 0.5583 10 O -2.4740 -3.0465 0.2099 O.2 1 UNL1111111111 -0.6140 11 C -4.8995 -0.6528 3.0689 C.3 1 UNL1111111111 -0.1348 12 C -4.7574 0.7772 0.8548 C.2 1 UNL1111111111 0.5987 13 N -3.4663 -2.5207 -1.7324 N.am 1 UNL1111111111 -0.4488 14 C -4.6046 -3.3953 -1.3994 C.3 1 UNL1111111111 -0.0758 15 C -3.6570 -1.5908 -2.8463 C.3 1 UNL1111111111 -0.2504 16 C -4.0595 0.0833 2.0124 C.3 1 UNL1111111111 0.0645 17 C -4.2473 0.6708 3.3976 C.3 1 UNL1111111111 -0.3112 18 C -6.3463 -0.8068 2.8499 C.2 1 UNL1111111111 -0.1975 19 C -5.8642 -2.5997 -1.0035 C.3 1 UNL1111111111 -0.3147 20 C -6.6439 -3.2958 0.1201 C.3 1 UNL1111111111 -0.2533 21 C -6.1002 -2.9296 1.5155 C.3 1 UNL1111111111 -0.2860 22 C -6.8745 -1.8164 2.1468 C.2 1 UNL1111111111 -0.0982 23 O 2.0310 -1.6907 -1.2278 O.3 1 UNL1111111111 -0.3481 24 C 6.1925 -3.9439 0.1770 C.ar 1 UNL1111111111 0.2239 25 C 4.9365 -4.4284 -0.2502 C.ar 1 UNL1111111111 -0.2857 26 C 3.9520 -3.5305 -0.5891 C.ar 1 UNL1111111111 -0.0497 27 C 4.1931 -2.1438 -0.5085 C.ar 1 UNL1111111111 -0.2129 28 C 5.4577 -1.6619 -0.0671 C.ar 1 UNL1111111111 0.2196 29 C 6.4796 -2.5845 0.2740 C.ar 1 UNL1111111111 -0.0793 30 C 3.2124 -1.1602 -0.8495 C.ar 1 UNL1111111111 0.3386 31 C 3.4994 0.1836 -0.7779 C.ar 1 UNL1111111111 -0.4390 32 C 4.7820 0.5653 -0.2795 C.ar 1 UNL1111111111 0.2541 33 N 5.7135 -0.3112 0.0589 N.ar 1 UNL1111111111 -0.3789 34 C 5.0836 1.9883 -0.0800 C.ar 1 UNL1111111111 0.0651 35 S 3.7881 3.2322 -0.0736 S.2 1 UNL1111111111 0.1794 36 C 4.9666 4.4529 0.2424 C.ar 1 UNL1111111111 -0.3770 37 C 6.2169 3.8964 0.3356 C.ar 1 UNL1111111111 0.1335 38 N 6.2646 2.5116 0.1408 N.ar 1 UNL1111111111 -0.3309 39 C 7.5074 4.5966 0.6287 C.3 1 UNL1111111111 -0.0632 40 C 8.0146 5.2836 -0.6449 C.3 1 UNL1111111111 -0.4462 41 C 7.3163 5.6124 1.7605 C.3 1 UNL1111111111 -0.4518 42 O 7.2416 -4.7339 0.5322 O.3 1 UNL1111111111 -0.2926 43 C 7.0396 -6.1397 0.5030 C.3 1 UNL1111111111 -0.2102 44 C 7.8220 -2.1382 0.7275 C.3 1 UNL1111111111 -0.4178 45 N -4.1153 1.8810 0.3185 N.am 1 UNL1111111111 -0.8933 46 O -5.8208 0.4137 0.4013 O.2 1 UNL1111111111 -0.5271 47 S -4.6176 2.6076 -1.2021 S.O2 1 UNL1111111111 2.4014 48 C -6.3356 2.9035 -0.9962 C.3 1 UNL1111111111 -0.4898 49 O -3.8922 3.8507 -1.2609 O.2 1 UNL1111111111 -0.8925 50 O -4.4043 1.5961 -2.2108 O.2 1 UNL1111111111 -0.9185 51 C -6.9317 4.2730 -1.2465 C.3 1 UNL1111111111 -0.2730 52 C -6.8637 3.7370 0.1545 C.3 1 UNL1111111111 -0.2614 53 H 0.0234 -2.7816 -1.6058 H 1 UNL1111111111 0.1814 54 H -0.4161 -1.6662 -2.9042 H 1 UNL1111111111 0.1510 55 H -1.8982 -0.3564 -1.4587 H 1 UNL1111111111 0.1812 56 H -0.5878 -1.7827 0.9765 H 1 UNL1111111111 0.1962 57 H 0.3967 0.9166 -0.0936 H 1 UNL1111111111 0.1825 58 H 1.2992 -0.3431 0.7483 H 1 UNL1111111111 0.1754 59 H 1.1760 -0.0381 -2.1402 H 1 UNL1111111111 0.1368 60 H -2.9379 -1.6046 1.5087 H 1 UNL1111111111 0.3520 61 H -4.4460 -1.5510 3.5248 H 1 UNL1111111111 0.1742 62 H -4.8123 -4.0460 -2.2768 H 1 UNL1111111111 0.1361 63 H -4.3005 -4.0778 -0.5670 H 1 UNL1111111111 0.1771 64 H -2.7286 -1.4830 -3.4304 H 1 UNL1111111111 0.1443 65 H -4.4374 -1.9618 -3.5303 H 1 UNL1111111111 0.1511 66 H -3.9814 -0.5830 -2.5033 H 1 UNL1111111111 0.1920 67 H -4.8490 1.5694 3.5152 H 1 UNL1111111111 0.1680 68 H -3.4024 0.6952 4.0840 H 1 UNL1111111111 0.1765 69 H -6.9740 -0.0331 3.2876 H 1 UNL1111111111 0.1519 70 H -5.5947 -1.5706 -0.6825 H 1 UNL1111111111 0.1814 71 H -6.5156 -2.4549 -1.8837 H 1 UNL1111111111 0.1379 72 H -7.7139 -3.0208 0.0468 H 1 UNL1111111111 0.1399 73 H -6.6123 -4.3932 -0.0171 H 1 UNL1111111111 0.1357 74 H -6.1462 -3.8175 2.1814 H 1 UNL1111111111 0.1514 75 H -5.0207 -2.6878 1.4352 H 1 UNL1111111111 0.1573 76 H -7.9540 -1.8777 2.0008 H 1 UNL1111111111 0.1415 77 H 4.7489 -5.4958 -0.3125 H 1 UNL1111111111 0.1667 78 H 2.9719 -3.8786 -0.9234 H 1 UNL1111111111 0.1668 79 H 2.7834 0.9309 -1.0912 H 1 UNL1111111111 0.1871 80 H 4.7140 5.4906 0.3500 H 1 UNL1111111111 0.1892 81 H 8.2665 3.8331 0.9530 H 1 UNL1111111111 0.1692 82 H 7.2904 6.0093 -1.0309 H 1 UNL1111111111 0.1450 83 H 8.9534 5.8158 -0.4582 H 1 UNL1111111111 0.1472 84 H 8.1999 4.5481 -1.4387 H 1 UNL1111111111 0.1563 85 H 6.8846 5.1390 2.6507 H 1 UNL1111111111 0.1515 86 H 8.2732 6.0571 2.0553 H 1 UNL1111111111 0.1485 87 H 6.6535 6.4320 1.4645 H 1 UNL1111111111 0.1449 88 H 8.0163 -6.5170 0.8360 H 1 UNL1111111111 0.1516 89 H 6.2575 -6.4396 1.2068 H 1 UNL1111111111 0.1350 90 H 6.8235 -6.4869 -0.5116 H 1 UNL1111111111 0.1343 91 H 8.6159 -2.5277 0.0739 H 1 UNL1111111111 0.1547 92 H 7.9144 -1.0358 0.7344 H 1 UNL1111111111 0.1919 93 H 8.0360 -2.4883 1.7479 H 1 UNL1111111111 0.1553 94 H -3.2000 2.1569 0.7158 H 1 UNL1111111111 0.3709 95 H -6.9297 2.0152 -1.2816 H 1 UNL1111111111 0.2098 96 H -6.2889 5.1076 -1.5381 H 1 UNL1111111111 0.1766 97 H -7.8881 4.3499 -1.7594 H 1 UNL1111111111 0.1567 98 H -7.7687 3.4069 0.6638 H 1 UNL1111111111 0.1619 99 H -6.1832 4.1867 0.8775 H 1 UNL1111111111 0.1673 @BOND 1 1 2 1 2 1 5 1 3 1 53 1 4 1 54 1 5 2 3 1 6 2 9 1 7 2 55 1 8 3 4 1 9 3 6 1 10 3 56 1 11 4 5 1 12 4 57 1 13 4 58 1 14 5 23 1 15 5 59 1 16 6 7 2 17 6 8 am 18 8 16 1 19 8 60 1 20 9 10 2 21 9 13 am 22 11 16 1 23 11 17 1 24 11 18 1 25 11 61 1 26 12 16 1 27 12 45 am 28 12 46 2 29 13 14 1 30 13 15 1 31 14 19 1 32 14 62 1 33 14 63 1 34 15 64 1 35 15 65 1 36 15 66 1 37 16 17 1 38 17 67 1 39 17 68 1 40 18 22 2 41 18 69 1 42 19 20 1 43 19 70 1 44 19 71 1 45 20 21 1 46 20 72 1 47 20 73 1 48 21 22 1 49 21 74 1 50 21 75 1 51 22 76 1 52 23 30 1 53 24 25 ar 54 24 29 ar 55 24 42 1 56 25 26 ar 57 25 77 1 58 26 27 ar 59 26 78 1 60 27 28 ar 61 27 30 ar 62 28 29 ar 63 28 33 ar 64 29 44 1 65 30 31 ar 66 31 32 ar 67 31 79 1 68 32 33 ar 69 32 34 1 70 34 35 ar 71 34 38 ar 72 35 36 ar 73 36 37 ar 74 36 80 1 75 37 38 ar 76 37 39 1 77 39 40 1 78 39 41 1 79 39 81 1 80 40 82 1 81 40 83 1 82 40 84 1 83 41 85 1 84 41 86 1 85 41 87 1 86 42 43 1 87 43 88 1 88 43 89 1 89 43 90 1 90 44 91 1 91 44 92 1 92 44 93 1 93 45 47 1 94 45 94 1 95 47 48 1 96 47 49 2 97 47 50 2 98 48 51 1 99 48 52 1 100 48 95 1 101 51 52 1 102 51 96 1 103 51 97 1 104 52 98 1 105 52 99 1