@MOLECULE dota 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4610 0.0652 -1.9578 O.3 1 UNL1111111111 -0.5660 2 O -0.0808 -4.1199 -1.6375 O.3 1 UNL1111111111 -0.5766 3 O 0.2960 3.5859 -1.5729 O.3 1 UNL1111111111 -0.5637 4 O 4.8595 -0.5728 -1.4273 O.3 1 UNL1111111111 -0.5867 5 O -3.2136 -1.5830 -1.1481 O.2 1 UNL1111111111 -0.5178 6 O 1.6683 -2.9535 -0.9386 O.2 1 UNL1111111111 -0.5142 7 O -1.6406 2.5903 -1.9790 O.2 1 UNL1111111111 -0.5537 8 O 3.3957 1.0891 -1.6177 O.2 1 UNL1111111111 -0.4894 9 N -2.3605 0.2132 1.0031 N.3 1 UNL1111111111 -0.3795 10 N -0.1331 -1.7772 1.1396 N.3 1 UNL1111111111 -0.3604 11 N 0.0065 1.9130 0.9138 N.3 1 UNL1111111111 -0.3952 12 N 2.2881 0.4012 0.9104 N.3 1 UNL1111111111 -0.3748 13 C -2.5165 -1.0993 1.6688 C.3 1 UNL1111111111 -0.1246 14 C -2.1282 1.2939 1.9905 C.3 1 UNL1111111111 -0.1168 15 C -1.1510 -1.6134 2.2090 C.3 1 UNL1111111111 -0.1178 16 C -1.2744 2.4573 1.3955 C.3 1 UNL1111111111 -0.1083 17 C 1.2316 -1.7665 1.7188 C.3 1 UNL1111111111 -0.1385 18 C 1.1959 2.7037 1.2505 C.3 1 UNL1111111111 -0.1092 19 C 1.6576 -0.3094 2.0466 C.3 1 UNL1111111111 -0.1198 20 C 2.5051 1.8349 1.2336 C.3 1 UNL1111111111 -0.1260 21 C -3.4729 0.5483 0.0942 C.3 1 UNL1111111111 -0.1960 22 C -0.4560 -2.9801 0.3467 C.3 1 UNL1111111111 -0.2019 23 C -0.0332 1.4950 -0.4855 C.3 1 UNL1111111111 -0.1674 24 C 3.5405 -0.2407 0.4661 C.3 1 UNL1111111111 -0.1983 25 C -3.6312 -0.4629 -1.0167 C.2 1 UNL1111111111 0.6583 26 C 0.5222 -3.2663 -0.7596 C.2 1 UNL1111111111 0.6607 27 C -0.5716 2.5495 -1.4242 C.2 1 UNL1111111111 0.6152 28 C 3.8462 0.2052 -0.9435 C.2 1 UNL1111111111 0.6507 29 H -3.2350 -1.0725 2.5169 H 1 UNL1111111111 0.1031 30 H -2.9114 -1.8426 0.9448 H 1 UNL1111111111 0.1661 31 H -3.0709 1.7157 2.3982 H 1 UNL1111111111 0.1072 32 H -1.5596 0.8762 2.8518 H 1 UNL1111111111 0.1418 33 H -0.7649 -0.8821 2.9526 H 1 UNL1111111111 0.1393 34 H -1.3394 -2.5591 2.7642 H 1 UNL1111111111 0.1052 35 H -1.8572 2.9823 0.6106 H 1 UNL1111111111 0.1290 36 H -1.1032 3.2003 2.2052 H 1 UNL1111111111 0.1257 37 H 1.9503 -2.2014 0.9872 H 1 UNL1111111111 0.1733 38 H 1.3144 -2.3816 2.6391 H 1 UNL1111111111 0.1020 39 H 1.0722 3.1271 2.2682 H 1 UNL1111111111 0.1193 40 H 1.3503 3.5643 0.5580 H 1 UNL1111111111 0.1382 41 H 0.7334 0.2789 2.2919 H 1 UNL1111111111 0.1951 42 H 2.3024 -0.3155 2.9493 H 1 UNL1111111111 0.0954 43 H 3.1657 2.2655 0.4460 H 1 UNL1111111111 0.1548 44 H 3.0213 1.9703 2.2058 H 1 UNL1111111111 0.1030 45 H -3.2178 1.5358 -0.3916 H 1 UNL1111111111 0.2094 46 H -4.4572 0.6855 0.5966 H 1 UNL1111111111 0.1452 47 H -1.4600 -2.7709 -0.1387 H 1 UNL1111111111 0.2203 48 H -0.5795 -3.9096 0.9494 H 1 UNL1111111111 0.1426 49 H -0.6613 0.5616 -0.5385 H 1 UNL1111111111 0.2264 50 H 0.9891 1.1610 -0.8193 H 1 UNL1111111111 0.2243 51 H 3.3904 -1.3545 0.4378 H 1 UNL1111111111 0.1956 52 H 4.4228 -0.0549 1.1183 H 1 UNL1111111111 0.1453 53 H -4.5724 -0.5080 -2.7548 H 1 UNL1111111111 0.3576 54 H 0.4873 -4.3626 -2.4061 H 1 UNL1111111111 0.3550 55 H -0.0387 4.3007 -2.1654 H 1 UNL1111111111 0.3424 56 H 5.0890 -0.3791 -2.3651 H 1 UNL1111111111 0.3550 @BOND 1 1 25 1 2 1 53 1 3 2 26 1 4 2 54 1 5 3 27 1 6 3 55 1 7 4 28 1 8 4 56 1 9 5 25 2 10 6 26 2 11 7 27 2 12 8 28 2 13 9 13 1 14 9 14 1 15 9 21 1 16 10 15 1 17 10 17 1 18 10 22 1 19 11 16 1 20 11 18 1 21 11 23 1 22 12 19 1 23 12 20 1 24 12 24 1 25 13 15 1 26 13 29 1 27 13 30 1 28 14 16 1 29 14 31 1 30 14 32 1 31 15 33 1 32 15 34 1 33 16 35 1 34 16 36 1 35 17 19 1 36 17 37 1 37 17 38 1 38 18 20 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 21 25 1 46 21 45 1 47 21 46 1 48 22 26 1 49 22 47 1 50 22 48 1 51 23 27 1 52 23 49 1 53 23 50 1 54 24 28 1 55 24 51 1 56 24 52 1