@MOLECULE 119025738 42 44 1 SMALL USER_CHARGES @ATOM 1 I1 -3.7716 0.1611 1.0743 I 1 noname -0.0442 2 O1 1.6477 -0.5441 -1.9331 O.3 1 noname -0.2662 3 O2 0.0551 -3.9282 0.0859 O.2 1 noname -0.2934 4 N1 2.8706 -5.8923 -3.8552 N.3 1 noname -0.2993 5 N2 1.0449 -3.2319 -1.9906 N.3 1 noname -0.0746 6 C1 2.3250 -4.5927 -3.4409 C.3 1 noname 0.0226 7 C2 1.4001 -4.2892 -4.6308 C.3 1 noname -0.0351 8 C3 2.3054 -4.6033 -5.8191 C.3 1 noname -0.0389 9 C4 3.1896 -5.7447 -5.2935 C.3 1 noname -0.0014 10 C5 1.5443 -4.5950 -2.1254 C.3 1 noname 0.0187 11 C6 4.0979 -6.1658 -3.1094 C.3 1 noname -0.0043 12 C7 4.6661 -7.5192 -3.5409 C.3 1 noname -0.0524 13 C8 0.2713 -3.0451 -0.7719 C.2 1 noname 0.0231 14 C9 -0.2185 -1.6566 -0.7027 C.2 1 noname 0.0214 15 C10 0.4672 -0.5346 -1.2601 C.2 1 noname 0.0360 16 C11 -0.0838 0.7600 -1.1542 C.2 1 noname -0.0048 17 C12 0.7867 1.7278 -1.7954 C.3 1 noname 0.0339 18 C13 2.0236 0.8406 -2.0262 C.3 1 noname 0.0575 19 C14 -1.4545 -1.4309 -0.0235 C.2 1 noname 0.0049 20 C15 -1.3130 0.9861 -0.4854 C.2 1 noname -0.0162 21 C16 -1.9978 -0.1270 0.0878 C.2 1 noname -0.0248 22 H1 3.1438 -3.8717 -3.3269 H 1 noname 0.0480 23 H2 0.5582 -4.9815 -4.6224 H 1 noname 0.0283 24 H3 1.0126 -3.2704 -4.6342 H 1 noname 0.0283 25 H4 1.7009 -4.9655 -6.6507 H 1 noname 0.0280 26 H5 2.9241 -3.7357 -6.0484 H 1 noname 0.0280 27 H6 2.9410 -6.6676 -5.8174 H 1 noname 0.0430 28 H7 4.2426 -5.5188 -5.4616 H 1 noname 0.0430 29 H8 0.7033 -5.2841 -2.2033 H 1 noname 0.0449 30 H9 2.1365 -4.8482 -1.2461 H 1 noname 0.0449 31 H10 3.8773 -6.1879 -2.0422 H 1 noname 0.0427 32 H11 4.8289 -5.3832 -3.3131 H 1 noname 0.0427 33 H12 1.2094 -2.5295 -2.6391 H 1 noname 0.1313 34 H13 5.5812 -7.7231 -2.9849 H 1 noname 0.0243 35 H14 3.9352 -8.3017 -3.3372 H 1 noname 0.0243 36 H15 4.8868 -7.4970 -4.6081 H 1 noname 0.0243 37 H16 0.3625 2.0171 -2.7569 H 1 noname 0.0340 38 H17 0.9477 2.6378 -1.2174 H 1 noname 0.0340 39 H18 2.4341 1.0400 -3.0160 H 1 noname 0.0575 40 H19 2.7333 1.0462 -1.2249 H 1 noname 0.0575 41 H20 -1.9533 -2.2199 0.3876 H 1 noname 0.0642 42 H21 -1.7008 1.9268 -0.4151 H 1 noname 0.0637 @BOND 1 1 21 1 2 2 15 1 3 2 18 1 4 3 13 2 5 4 6 1 6 4 9 1 7 4 11 1 8 5 10 1 9 5 13 1 10 5 33 1 11 6 7 1 12 6 10 1 13 6 22 1 14 7 8 1 15 7 23 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 12 1 25 11 31 1 26 11 32 1 27 12 34 1 28 12 35 1 29 12 36 1 30 13 14 1 31 14 15 1 32 14 19 2 33 15 16 2 34 16 17 1 35 16 20 1 36 17 18 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 19 21 1 42 19 41 1 43 20 21 2 44 20 42 1 @SUBSTRUCTURE 1 noname 1