@MOLECULE beclabuvir 92 99 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0016 -1.5699 0.1585 C.ar 1 UNL1111111111 -0.1137 2 C -1.4965 -2.7376 0.7623 C.ar 1 UNL1111111111 -0.1653 3 C -0.1341 -2.9743 0.8134 C.ar 1 UNL1111111111 -0.1314 4 C -1.1723 -0.6164 -0.4064 C.ar 1 UNL1111111111 -0.1479 5 C 0.2028 -0.8458 -0.3334 C.ar 1 UNL1111111111 0.0768 6 C 0.7439 -2.0272 0.2766 C.ar 1 UNL1111111111 -0.0379 7 C 2.1752 -1.9214 0.1938 C.ar 1 UNL1111111111 -0.1539 8 C 2.4666 -0.7203 -0.4457 C.ar 1 UNL1111111111 0.1244 9 N 1.2671 -0.0911 -0.8279 N.ar 1 UNL1111111111 -0.2790 10 C 1.1937 1.3294 -1.1260 C.3 1 UNL1111111111 -0.0605 11 C 3.1653 -2.8873 0.7265 C.3 1 UNL1111111111 -0.0846 12 C 3.0340 -4.2435 0.0050 C.3 1 UNL1111111111 -0.2637 13 C 4.0544 -5.2425 0.5628 C.3 1 UNL1111111111 -0.2617 14 C 3.8668 -5.4158 2.0762 C.3 1 UNL1111111111 -0.2652 15 C 4.0027 -4.0659 2.7938 C.3 1 UNL1111111111 -0.2593 16 C 2.9815 -3.0607 2.2483 C.3 1 UNL1111111111 -0.2637 17 C 4.1087 1.1849 -0.3793 C.ar 1 UNL1111111111 0.1066 18 C 3.7552 -0.1247 -0.7596 C.ar 1 UNL1111111111 -0.1292 19 C 4.6645 -0.9156 -1.4704 C.ar 1 UNL1111111111 -0.0514 20 C 5.9276 -0.4429 -1.8053 C.ar 1 UNL1111111111 -0.3110 21 C 6.2685 0.8536 -1.4183 C.ar 1 UNL1111111111 0.2729 22 C 5.3721 1.6687 -0.7129 C.ar 1 UNL1111111111 -0.2776 23 O 7.4536 1.4677 -1.6650 O.3 1 UNL1111111111 -0.3090 24 C 8.4317 0.7311 -2.3864 C.3 1 UNL1111111111 -0.2042 25 C 1.7226 2.1809 0.0178 C.3 1 UNL1111111111 -0.1466 26 C 3.2152 2.1124 0.3523 C.3 1 UNL1111111111 -0.1474 27 C 2.1870 1.6247 1.3460 C.3 1 UNL1111111111 -0.3018 28 C 1.0778 3.5416 0.0562 C.2 1 UNL1111111111 0.5701 29 N -0.2752 3.5940 0.3617 N.am 1 UNL1111111111 -0.5112 30 O 1.6797 4.5455 -0.2634 O.2 1 UNL1111111111 -0.5093 31 C -0.8788 4.8938 0.7563 C.3 1 UNL1111111111 0.0743 32 C -2.3095 4.8946 0.1522 C.3 1 UNL1111111111 -0.1420 33 N -3.1166 3.7955 0.7452 N.3 1 UNL1111111111 -0.3927 34 C -2.4095 2.4896 0.6864 C.3 1 UNL1111111111 -0.1388 35 C -0.9668 2.6219 1.2462 C.3 1 UNL1111111111 0.0690 36 C -0.9255 4.8294 2.3094 C.3 1 UNL1111111111 -0.2938 37 C -0.9793 3.3183 2.6355 C.3 1 UNL1111111111 -0.2874 38 C -4.4220 3.6908 0.0591 C.3 1 UNL1111111111 -0.2836 39 C -3.4598 -1.2846 0.1335 C.2 1 UNL1111111111 0.6322 40 O -3.9265 -0.2139 0.4586 O.2 1 UNL1111111111 -0.5281 41 N -4.2845 -2.3067 -0.3279 N.am 1 UNL1111111111 -0.8721 42 S -6.0196 -2.1726 -0.5127 S.O2 1 UNL1111111111 2.4641 43 N -6.1981 -0.8560 -1.6339 N.3 1 UNL1111111111 -0.6774 44 O -6.3488 -3.3985 -1.2003 O.2 1 UNL1111111111 -0.9130 45 O -6.6142 -1.8379 0.7465 O.2 1 UNL1111111111 -0.8613 46 C -6.9904 -1.1555 -2.8372 C.3 1 UNL1111111111 -0.2493 47 C -6.5581 0.4412 -1.0395 C.3 1 UNL1111111111 -0.2511 48 H -2.1876 -3.4522 1.2066 H 1 UNL1111111111 0.1571 49 H 0.2587 -3.8807 1.2709 H 1 UNL1111111111 0.1594 50 H -1.5757 0.2747 -0.8819 H 1 UNL1111111111 0.1696 51 H 1.8053 1.5347 -2.0452 H 1 UNL1111111111 0.1791 52 H 0.1423 1.6069 -1.3818 H 1 UNL1111111111 0.1681 53 H 4.2036 -2.4981 0.5537 H 1 UNL1111111111 0.1484 54 H 2.0090 -4.6389 0.1225 H 1 UNL1111111111 0.1387 55 H 3.1811 -4.1065 -1.0812 H 1 UNL1111111111 0.1327 56 H 3.9485 -6.2167 0.0528 H 1 UNL1111111111 0.1264 57 H 5.0817 -4.8942 0.3481 H 1 UNL1111111111 0.1340 58 H 2.8737 -5.8550 2.2845 H 1 UNL1111111111 0.1343 59 H 4.6077 -6.1328 2.4718 H 1 UNL1111111111 0.1248 60 H 3.8600 -4.1978 3.8814 H 1 UNL1111111111 0.1272 61 H 5.0278 -3.6712 2.6653 H 1 UNL1111111111 0.1355 62 H 3.0974 -2.0825 2.7504 H 1 UNL1111111111 0.1358 63 H 1.9552 -3.3992 2.4754 H 1 UNL1111111111 0.1387 64 H 4.3706 -1.9240 -1.7736 H 1 UNL1111111111 0.1605 65 H 6.6161 -1.0733 -2.3554 H 1 UNL1111111111 0.1655 66 H 5.6793 2.6780 -0.4409 H 1 UNL1111111111 0.1821 67 H 9.2645 1.4460 -2.4414 H 1 UNL1111111111 0.1544 68 H 8.7331 -0.1645 -1.8347 H 1 UNL1111111111 0.1347 69 H 8.0738 0.4842 -3.3906 H 1 UNL1111111111 0.1356 70 H 3.6991 3.0825 0.5759 H 1 UNL1111111111 0.1881 71 H 2.0134 2.2010 2.2542 H 1 UNL1111111111 0.1674 72 H 2.0952 0.5631 1.5743 H 1 UNL1111111111 0.1849 73 H -0.2867 5.7537 0.3757 H 1 UNL1111111111 0.1585 74 H -2.8152 5.8511 0.4010 H 1 UNL1111111111 0.1389 75 H -2.2354 4.8307 -0.9540 H 1 UNL1111111111 0.1277 76 H -2.9870 1.7684 1.3123 H 1 UNL1111111111 0.1737 77 H -2.3730 2.0682 -0.3399 H 1 UNL1111111111 0.1236 78 H -0.4666 1.6318 1.2639 H 1 UNL1111111111 0.1462 79 H -0.0408 5.3092 2.7510 H 1 UNL1111111111 0.1380 80 H -1.8117 5.3533 2.6999 H 1 UNL1111111111 0.1566 81 H -1.8952 3.0629 3.1935 H 1 UNL1111111111 0.1622 82 H -0.1253 3.0039 3.2503 H 1 UNL1111111111 0.1327 83 H -4.3572 3.4727 -1.0171 H 1 UNL1111111111 0.1175 84 H -5.0110 2.8890 0.5390 H 1 UNL1111111111 0.1525 85 H -4.9760 4.6329 0.1981 H 1 UNL1111111111 0.1422 86 H -3.8579 -3.1767 -0.6469 H 1 UNL1111111111 0.3347 87 H -8.0796 -1.1783 -2.6670 H 1 UNL1111111111 0.1281 88 H -6.7782 -0.3852 -3.6015 H 1 UNL1111111111 0.1473 89 H -6.6919 -2.1293 -3.2730 H 1 UNL1111111111 0.1672 90 H -5.9030 0.6628 -0.1697 H 1 UNL1111111111 0.1833 91 H -6.3804 1.2382 -1.7828 H 1 UNL1111111111 0.1430 92 H -7.6047 0.5073 -0.6999 H 1 UNL1111111111 0.1300 @BOND 1 1 2 ar 2 1 4 ar 3 1 39 1 4 2 3 ar 5 2 48 1 6 3 6 ar 7 3 49 1 8 4 5 ar 9 4 50 1 10 5 6 ar 11 5 9 ar 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 ar 16 8 18 1 17 9 10 1 18 10 25 1 19 10 51 1 20 10 52 1 21 11 12 1 22 11 16 1 23 11 53 1 24 12 13 1 25 12 54 1 26 12 55 1 27 13 14 1 28 13 56 1 29 13 57 1 30 14 15 1 31 14 58 1 32 14 59 1 33 15 16 1 34 15 60 1 35 15 61 1 36 16 62 1 37 16 63 1 38 17 18 ar 39 17 22 ar 40 17 26 1 41 18 19 ar 42 19 20 ar 43 19 64 1 44 20 21 ar 45 20 65 1 46 21 22 ar 47 21 23 1 48 22 66 1 49 23 24 1 50 24 67 1 51 24 68 1 52 24 69 1 53 25 26 1 54 25 27 1 55 25 28 1 56 26 27 1 57 26 70 1 58 27 71 1 59 27 72 1 60 28 29 am 61 28 30 2 62 29 31 1 63 29 35 1 64 31 32 1 65 31 36 1 66 31 73 1 67 32 33 1 68 32 74 1 69 32 75 1 70 33 34 1 71 33 38 1 72 34 35 1 73 34 76 1 74 34 77 1 75 35 37 1 76 35 78 1 77 36 37 1 78 36 79 1 79 36 80 1 80 37 81 1 81 37 82 1 82 38 83 1 83 38 84 1 84 38 85 1 85 39 40 2 86 39 41 am 87 41 42 1 88 41 86 1 89 42 43 1 90 42 44 2 91 42 45 2 92 43 46 1 93 43 47 1 94 46 87 1 95 46 88 1 96 46 89 1 97 47 90 1 98 47 91 1 99 47 92 1