@MOLECULE 118984469 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 12.9822 1.4896 -5.5383 S.2 1 noname 0.1658 2 S2 17.2606 -0.3683 -1.2898 S 1 noname 0.0333 3 F1 11.3617 8.1121 -7.7824 F 1 noname -0.1684 4 F2 11.9148 6.7733 -9.4894 F 1 noname -0.1684 5 F3 9.8008 7.4721 -9.2542 F 1 noname -0.1684 6 O1 10.1802 4.7977 -8.5545 O.3 1 noname -0.2664 7 O2 16.0755 -1.4792 -1.7562 O.3 1 noname -0.0726 8 O3 12.4180 2.0929 -4.1613 O.2 1 noname -0.2885 9 O4 18.0261 -0.9171 0.1134 O.3 1 noname -0.1146 10 O5 16.5831 1.0420 -1.0070 O.2 1 noname -0.1257 11 O6 18.3329 -0.2173 -2.4540 O.2 1 noname -0.1257 12 N1 14.8439 -0.4361 -6.1077 N.3 1 noname -0.0026 13 N2 14.6067 -0.0235 -3.9217 N.2 1 noname -0.1856 14 N3 9.3105 1.4900 -6.1991 N.2 1 noname -0.2624 15 C1 11.5840 0.6430 -6.3999 C.3 1 noname 0.0567 16 C2 15.6751 -1.2472 -5.4446 C.2 1 noname -0.0293 17 C3 14.1974 0.2781 -5.1663 C.2 1 noname -0.0028 18 C4 15.5237 -0.9858 -4.0628 C.2 1 noname 0.0569 19 C5 10.5877 1.6519 -6.7077 C.2 1 noname 0.0077 20 C6 10.9329 2.7632 -7.5267 C.2 1 noname 0.0121 21 C7 16.2049 -1.7492 -3.0726 C.2 1 noname 0.0644 22 C8 9.9072 3.7159 -7.7945 C.2 1 noname 0.0124 23 C9 16.5190 -2.2880 -5.9262 C.2 1 noname -0.0273 24 C10 12.2793 2.9208 -8.0691 C.3 1 noname 0.0204 25 C11 17.0330 -2.8162 -3.5423 C.2 1 noname 0.0117 26 C12 17.1874 -3.0798 -4.9408 C.2 1 noname -0.0303 27 C13 8.5899 3.5351 -7.2643 C.2 1 noname 0.0019 28 C14 8.2960 2.3938 -6.4508 C.2 1 noname -0.0040 29 C15 10.6239 5.8602 -7.7234 C.3 1 noname 0.1490 30 C16 10.9334 7.0863 -8.5847 C.3 1 noname 0.4120 31 H1 11.9455 0.1950 -7.3255 H 1 noname 0.0417 32 H2 11.1513 -0.1297 -5.7644 H 1 noname 0.0417 33 H3 14.7300 -0.3747 -7.0690 H 1 noname 0.1544 34 H4 16.6407 -2.4602 -6.9242 H 1 noname 0.0643 35 H5 12.2327 2.9368 -9.1579 H 1 noname 0.0281 36 H6 12.7085 3.8561 -7.7099 H 1 noname 0.0281 37 H7 12.9017 2.0870 -7.7442 H 1 noname 0.0281 38 H8 17.5239 -3.4017 -2.8667 H 1 noname 0.0651 39 H9 17.7868 -3.8487 -5.2407 H 1 noname 0.0624 40 H10 7.8606 4.2191 -7.4659 H 1 noname 0.0666 41 H11 7.3618 2.2516 -6.0670 H 1 noname 0.0840 42 H12 9.8436 6.1090 -7.0041 H 1 noname 0.0667 43 H13 11.5243 5.5535 -7.1912 H 1 noname 0.0667 44 H14 17.3503 -1.1736 0.7752 H 1 noname 0.2408 @BOND 1 1 8 2 2 1 15 1 3 1 17 1 4 2 7 1 5 2 9 1 6 2 10 2 7 2 11 2 8 3 30 1 9 4 30 1 10 5 30 1 11 6 22 1 12 6 29 1 13 7 21 1 14 9 44 1 15 12 16 1 16 12 17 1 17 12 33 1 18 13 17 2 19 13 18 1 20 14 19 2 21 14 28 1 22 15 19 1 23 15 31 1 24 15 32 1 25 16 18 2 26 16 23 1 27 18 21 1 28 19 20 1 29 20 22 2 30 20 24 1 31 21 25 2 32 22 27 1 33 23 26 2 34 23 34 1 35 24 35 1 36 24 36 1 37 24 37 1 38 25 26 1 39 25 38 1 40 26 39 1 41 27 28 2 42 27 40 1 43 28 41 1 44 29 30 1 45 29 42 1 46 29 43 1 @SUBSTRUCTURE 1 noname 1