@MOLECULE DB01578 54 54 1 SMALL USER_CHARGES @ATOM 1 I1 -0.9255 -0.8245 1.2980 I 1 noname -0.0401 2 C1 0.3309 0.0487 -0.0861 C.2 1 noname 0.0606 3 C2 1.7283 -0.0343 0.1295 C.2 1 noname 0.0689 4 C3 -0.1952 0.6581 -1.2577 C.2 1 noname 0.0543 5 N1 2.1776 -0.7632 1.1499 N.2 1 noname -0.1917 6 C4 2.6088 0.6942 -0.7152 C.2 1 noname 0.0587 7 N2 -1.5406 0.6599 -1.6203 N.3 1 noname -0.1209 8 C5 0.7453 1.2107 -2.1710 C.2 1 noname 0.0468 9 C6 2.9382 -1.8135 1.1701 C.2 1 noname 0.0323 10 I2 4.6073 0.7488 -0.2453 I 1 noname -0.0410 11 C7 2.1061 1.4374 -1.8186 C.2 1 noname 0.0528 12 C8 -2.3400 1.7977 -1.7877 C.2 1 noname 0.1320 13 C9 -2.0508 -0.6335 -1.9957 C.3 1 noname -0.0006 14 I3 0.1347 1.4781 -4.1342 I 1 noname -0.0416 15 O1 3.3911 -2.3961 0.0644 O.3 1 noname -0.2636 16 C10 3.3469 -2.3929 2.4191 C.3 1 noname 0.0002 17 C11 2.8618 2.3816 -2.5667 C.2 1 noname 0.0227 18 O2 -3.4682 1.7569 -2.3394 O.2 1 noname -0.2757 19 C12 -1.9967 3.1670 -1.4027 C.3 1 noname 0.0101 20 O3 2.2186 3.5207 -2.8497 O.3 1 noname -0.2584 21 N3 4.0981 2.2522 -2.9226 N.2 1 noname -0.2141 22 C13 4.9719 3.0629 -3.7048 C.3 1 noname 0.1365 23 C14 6.2413 2.3985 -3.8062 C.2 1 noname 0.1422 24 C15 5.1278 4.5980 -3.4137 C.3 1 noname 0.1118 25 O4 6.6358 1.9274 -4.8734 O.2 1 noname -0.2959 26 O5 6.0192 5.1857 -4.3556 O.3 1 noname -0.3875 27 C16 5.5842 5.0930 -2.0151 C.3 1 noname 0.1106 28 O6 6.0773 6.4401 -2.0101 O.3 1 noname -0.3874 29 C17 4.4212 5.0316 -1.0303 C.3 1 noname 0.1056 30 O7 4.5369 3.8756 -0.2422 O.3 1 noname -0.3878 31 C18 4.4500 6.2680 -0.1294 C.3 1 noname 0.0718 32 O8 3.3673 6.2108 0.7875 O.3 1 noname -0.3934 33 H1 -2.2779 -1.2090 -1.0982 H 1 noname 0.0403 34 H2 -2.9583 -0.5086 -2.5864 H 1 noname 0.0403 35 H3 -1.3025 -1.1618 -2.5864 H 1 noname 0.0403 36 H4 3.3498 -3.3498 0.1653 H 1 noname 0.2195 37 H5 3.3214 -3.4798 2.3410 H 1 noname 0.0317 38 H6 4.3606 -2.0694 2.6553 H 1 noname 0.0317 39 H7 2.6689 -2.0694 3.2089 H 1 noname 0.0317 40 H8 -1.9772 3.2447 -0.3156 H 1 noname 0.0324 41 H9 -1.0153 3.4217 -1.8028 H 1 noname 0.0324 42 H10 -2.7418 3.8546 -1.8028 H 1 noname 0.0324 43 H11 1.9707 3.9597 -2.0328 H 1 noname 0.2199 44 H12 4.4348 3.0045 -4.6515 H 1 noname 0.0660 45 H13 6.9652 2.2386 -3.0072 H 1 noname 0.1066 46 H14 4.1173 4.9815 -3.5541 H 1 noname 0.0656 47 H15 6.7195 5.6474 -3.8886 H 1 noname 0.2106 48 H16 6.4393 4.4925 -1.7049 H 1 noname 0.0656 49 H17 6.1863 6.7376 -1.1038 H 1 noname 0.2106 50 H18 3.4658 4.9281 -1.5447 H 1 noname 0.0652 51 H19 4.5127 4.1177 0.6865 H 1 noname 0.2106 52 H20 5.3514 6.2196 0.4816 H 1 noname 0.0591 53 H21 4.2590 7.1430 -0.7507 H 1 noname 0.0591 54 H22 3.7069 6.2287 1.6852 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 6 10 1 10 6 11 2 11 7 12 1 12 7 13 1 13 8 14 1 14 8 11 1 15 9 15 1 16 9 16 1 17 11 17 1 18 12 18 2 19 12 19 1 20 17 20 1 21 17 21 2 22 22 21 1 23 22 23 1 24 22 24 1 25 23 25 2 26 24 26 1 27 24 27 1 28 27 28 1 29 27 29 1 30 29 30 1 31 29 31 1 32 31 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 16 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 22 44 1 45 23 45 1 46 24 46 1 47 26 47 1 48 27 48 1 49 28 49 1 50 29 50 1 51 30 51 1 52 31 52 1 53 31 53 1 54 32 54 1 @SUBSTRUCTURE 1 noname 1