@MOLECULE mappain 69 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6393 -2.3403 0.2405 O.3 1 UNL1111 -0.4927 2 O 4.1384 -3.6062 -1.6270 O.3 1 UNL1111 -0.4508 3 O -5.0317 -1.7364 0.5617 O.3 1 UNL1111 -0.4758 4 O -4.1113 2.4138 -1.5563 O.3 1 UNL1111 -0.4756 5 C 5.3742 3.0053 0.8456 C.3 1 UNL1111 -0.2905 6 C 4.6671 1.9161 1.5991 C.2 1 UNL1111 0.0754 7 C 4.4522 -0.5132 2.2083 C.3 1 UNL1111 -0.2726 8 C 3.6628 -1.2528 1.1709 C.ar 1 UNL1111 -0.0327 9 C 4.5795 3.3887 -0.4197 C.3 1 UNL1111 -0.2498 10 C 5.1215 0.6560 1.5555 C.2 1 UNL1111 -0.2449 11 C 2.2782 -1.0889 1.0750 C.ar 1 UNL1111 -0.1941 12 C 1.5452 -1.7388 0.0801 C.ar 1 UNL1111 0.0089 13 C 4.2975 -2.0914 0.2578 C.ar 1 UNL1111 0.1040 14 C 3.4555 2.3274 2.3670 C.3 1 UNL1111 -0.4568 15 C -4.6517 0.3917 -0.5218 C.ar 1 UNL1111 -0.2504 16 C 4.4479 2.2177 -1.3380 C.2 1 UNL1111 -0.2408 17 C 3.5582 -2.7734 -0.7272 C.ar 1 UNL1111 0.2205 18 C 2.1819 -2.6026 -0.8197 C.ar 1 UNL1111 -0.2360 19 C -1.8956 -0.0901 -0.0645 C.ar 1 UNL1111 0.1296 20 C -6.0989 0.6463 -0.7878 C.3 1 UNL1111 -0.2458 21 C 0.1081 -1.5177 -0.0627 C.2 1 UNL1111 -0.1204 22 C -4.1996 -0.7651 0.1253 C.ar 1 UNL1111 0.3417 23 C -3.6620 1.2980 -0.9241 C.ar 1 UNL1111 0.3363 24 C -0.4675 -0.3244 0.1447 C.2 1 UNL1111 -0.1783 25 C 3.2896 1.6443 -1.6900 C.2 1 UNL1111 0.0648 26 C -2.8411 -1.0190 0.3603 C.ar 1 UNL1111 -0.3268 27 C -2.3007 1.0867 -0.7066 C.ar 1 UNL1111 -0.3920 28 C -6.8879 0.6701 0.4825 C.2 1 UNL1111 -0.2322 29 C -8.0307 0.0085 0.7064 C.2 1 UNL1111 0.0383 30 C 3.2566 0.4624 -2.6013 C.3 1 UNL1111 -0.4632 31 C 1.9536 2.1127 -1.2114 C.3 1 UNL1111 -0.4578 32 C -8.7142 -0.8770 -0.2811 C.3 1 UNL1111 -0.4605 33 C -8.7355 0.1199 2.0209 C.3 1 UNL1111 -0.4568 34 H 6.3976 2.6933 0.5565 H 1 UNL1111 0.1467 35 H 5.5084 3.8969 1.4890 H 1 UNL1111 0.1433 36 H 3.7983 -0.1915 3.0473 H 1 UNL1111 0.1610 37 H 5.1993 -1.1805 2.6910 H 1 UNL1111 0.1516 38 H 5.1001 4.2167 -0.9446 H 1 UNL1111 0.1397 39 H 3.5925 3.7975 -0.1299 H 1 UNL1111 0.1402 40 H 6.0100 0.4084 0.9792 H 1 UNL1111 0.1414 41 H 1.7657 -0.4431 1.7852 H 1 UNL1111 0.1601 42 H 2.5892 1.6981 2.1141 H 1 UNL1111 0.1595 43 H 3.6239 2.2371 3.4500 H 1 UNL1111 0.1575 44 H 3.1635 3.3672 2.1726 H 1 UNL1111 0.1516 45 H 5.3969 1.8347 -1.7071 H 1 UNL1111 0.1464 46 H 1.6238 -3.1301 -1.5904 H 1 UNL1111 0.1806 47 H -6.4830 -0.1017 -1.5156 H 1 UNL1111 0.1493 48 H -6.2365 1.6274 -1.3075 H 1 UNL1111 0.1800 49 H -0.4742 -2.3844 -0.3880 H 1 UNL1111 0.1640 50 H 0.1092 0.5491 0.4548 H 1 UNL1111 0.1605 51 H -2.5516 -1.9304 0.8758 H 1 UNL1111 0.1841 52 H -1.5675 1.8120 -1.0360 H 1 UNL1111 0.1662 53 H -6.4486 1.3068 1.2522 H 1 UNL1111 0.1594 54 H 2.6074 0.6399 -3.4689 H 1 UNL1111 0.1560 55 H 4.2477 0.1885 -2.9839 H 1 UNL1111 0.1518 56 H 2.8626 -0.4232 -2.0746 H 1 UNL1111 0.1694 57 H 1.7202 3.1113 -1.6045 H 1 UNL1111 0.1522 58 H 1.1404 1.4409 -1.5192 H 1 UNL1111 0.1568 59 H 1.9266 2.1724 -0.1138 H 1 UNL1111 0.1534 60 H 6.1377 -1.6686 0.7689 H 1 UNL1111 0.3413 61 H 5.1222 -3.6442 -1.4858 H 1 UNL1111 0.3417 62 H -8.2139 -0.9125 -1.2578 H 1 UNL1111 0.1539 63 H -8.7838 -1.9102 0.0882 H 1 UNL1111 0.1557 64 H -9.7429 -0.5344 -0.4697 H 1 UNL1111 0.1605 65 H -8.9375 -0.8687 2.4557 H 1 UNL1111 0.1549 66 H -9.7038 0.6285 1.9066 H 1 UNL1111 0.1572 67 H -8.1616 0.6871 2.7659 H 1 UNL1111 0.1545 68 H -5.9916 -1.4871 0.4780 H 1 UNL1111 0.3457 69 H -3.3724 3.0115 -1.8249 H 1 UNL1111 0.3293 @BOND 1 1 13 1 2 1 60 1 3 2 17 1 4 2 61 1 5 3 22 1 6 3 68 1 7 4 23 1 8 4 69 1 9 5 6 1 10 5 9 1 11 5 34 1 12 5 35 1 13 6 10 2 14 6 14 1 15 7 8 1 16 7 10 1 17 7 36 1 18 7 37 1 19 8 11 ar 20 8 13 ar 21 9 16 1 22 9 38 1 23 9 39 1 24 10 40 1 25 11 12 ar 26 11 41 1 27 12 18 ar 28 12 21 1 29 13 17 ar 30 14 42 1 31 14 43 1 32 14 44 1 33 15 20 1 34 15 22 ar 35 15 23 ar 36 16 25 2 37 16 45 1 38 17 18 ar 39 18 46 1 40 19 24 1 41 19 26 ar 42 19 27 ar 43 20 28 1 44 20 47 1 45 20 48 1 46 21 24 2 47 21 49 1 48 22 26 ar 49 23 27 ar 50 24 50 1 51 25 30 1 52 25 31 1 53 26 51 1 54 27 52 1 55 28 29 2 56 28 53 1 57 29 32 1 58 29 33 1 59 30 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 31 59 1 65 32 62 1 66 32 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 33 67 1