@MOLECULE 57458891 43 45 1 SMALL USER_CHARGES @ATOM 1 I1 0.2608 6.6775 -0.4984 I 1 noname -0.0435 2 O1 -0.2171 4.1930 -0.6870 O.2 1 noname -0.2939 3 N1 1.4299 0.0388 -0.2046 N.3 1 noname -0.0312 4 C1 2.2678 -1.0936 -0.2651 C.3 1 noname -0.0544 5 C2 2.6872 -1.4940 1.1508 C.3 1 noname -0.0370 6 C3 0.0939 0.0154 -0.0964 C.2 1 noname -0.0740 7 C4 -0.3669 1.3477 -0.0944 C.2 1 noname -0.0142 8 C5 3.5965 -2.7227 1.0851 C.3 1 noname -0.0520 9 C6 0.7399 2.1778 -0.1822 C.2 1 noname 0.0024 10 C7 1.8416 1.3228 -0.2461 C.2 1 noname -0.0597 11 C8 4.0159 -3.1231 2.5010 C.3 1 noname -0.0561 12 C9 -0.7884 -1.0857 0.0931 C.2 1 noname -0.0416 13 C10 -1.7443 1.6668 0.0538 C.2 1 noname -0.0344 14 C11 0.7505 3.5676 -0.2023 C.2 1 noname 0.0752 15 C12 -2.1767 -0.7829 0.3017 C.2 1 noname -0.0508 16 C13 -2.6491 0.5736 0.2668 C.2 1 noname -0.0532 17 C14 4.9251 -4.3518 2.4353 C.3 1 noname -0.0654 18 C15 1.8372 4.2619 0.3166 C.2 1 noname 0.0073 19 C16 1.8478 5.6517 0.2965 C.2 1 noname 0.0142 20 C17 2.9132 3.5664 0.8556 C.2 1 noname -0.0123 21 C18 2.9344 6.3460 0.8154 C.2 1 noname -0.0233 22 C19 3.9999 4.2607 1.3744 C.2 1 noname -0.0454 23 C20 4.0105 5.6505 1.3543 C.2 1 noname -0.0357 24 H1 1.7302 -1.9189 -0.7319 H 1 noname 0.0472 25 H2 3.1545 -0.8584 -0.8539 H 1 noname 0.0472 26 H3 1.8006 -1.7291 1.7395 H 1 noname 0.0283 27 H4 3.2249 -0.6686 1.6175 H 1 noname 0.0283 28 H5 3.0588 -3.5480 0.6184 H 1 noname 0.0267 29 H6 4.4832 -2.4875 0.4964 H 1 noname 0.0267 30 H7 2.8137 1.6242 -0.3142 H 1 noname 0.0799 31 H8 3.1292 -3.3582 3.0897 H 1 noname 0.0264 32 H9 4.5535 -2.2977 2.9677 H 1 noname 0.0264 33 H10 -0.4494 -2.0477 0.0813 H 1 noname 0.0642 34 H11 -2.0750 2.6307 0.0105 H 1 noname 0.0629 35 H12 -2.8362 -1.5410 0.4769 H 1 noname 0.0623 36 H13 -3.6432 0.7624 0.3956 H 1 noname 0.0622 37 H14 5.2239 -4.6370 3.4440 H 1 noname 0.0230 38 H15 4.3875 -5.1772 1.9686 H 1 noname 0.0230 39 H16 5.8118 -4.1166 1.8466 H 1 noname 0.0230 40 H17 2.9054 2.5465 0.8703 H 1 noname 0.0630 41 H18 2.9422 7.3659 0.8006 H 1 noname 0.0633 42 H19 4.7895 3.7503 1.7699 H 1 noname 0.0622 43 H20 4.8079 6.1600 1.7351 H 1 noname 0.0622 @BOND 1 1 19 1 2 2 14 2 3 3 4 1 4 3 6 1 5 3 10 1 6 4 5 1 7 4 24 1 8 4 25 1 9 5 8 1 10 5 26 1 11 5 27 1 12 6 7 1 13 6 12 2 14 7 9 1 15 7 13 2 16 8 11 1 17 8 28 1 18 8 29 1 19 9 10 2 20 9 14 1 21 10 30 1 22 11 17 1 23 11 31 1 24 11 32 1 25 12 15 1 26 12 33 1 27 13 16 1 28 13 34 1 29 14 18 1 30 15 16 2 31 15 35 1 32 16 36 1 33 17 37 1 34 17 38 1 35 17 39 1 36 18 19 1 37 18 20 2 38 19 21 2 39 20 22 1 40 20 40 1 41 21 23 1 42 21 41 1 43 22 23 2 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1