@MOLECULE 117587538 45 45 1 SMALL USER_CHARGES @ATOM 1 I1 4.2569 1.3081 0.8750 I 1 noname -0.0439 2 O1 -1.1320 -3.0444 0.4536 O.2 1 noname -0.2709 3 O2 -0.3147 2.3884 3.6566 O.3 1 noname -0.2148 4 O3 3.6774 -1.8267 2.5430 O.3 1 noname -0.2148 5 O4 1.7112 1.4272 3.4459 O.2 1 noname -0.2507 6 O5 2.7218 -3.2299 4.0230 O.2 1 noname -0.2507 7 N1 -0.6202 -0.9681 -0.1705 N.3 1 noname -0.1365 8 N2 0.9236 -0.8535 2.5064 N.3 1 noname -0.2757 9 C1 0.1535 0.1638 -0.2652 C.2 1 noname -0.0267 10 C2 1.5853 0.1259 -0.1916 C.2 1 noname -0.0112 11 C3 -0.4906 1.4278 -0.3706 C.2 1 noname -0.0326 12 C4 2.3410 -1.1082 -0.5034 C.3 1 noname 0.0180 13 C5 -1.9527 1.5764 -0.6018 C.3 1 noname 0.0115 14 C6 2.3012 1.2965 0.1690 C.2 1 noname -0.0344 15 C7 0.2666 2.5984 -0.2206 C.2 1 noname -0.0611 16 C8 0.3187 -2.0902 1.9831 C.3 1 noname 0.0737 17 C9 1.6281 2.5284 0.0974 C.2 1 noname -0.0414 18 C10 -0.4888 -2.0041 0.7226 C.2 1 noname 0.1364 19 C11 2.6831 -1.1338 -1.9944 C.3 1 noname -0.0612 20 C12 -2.6787 1.6316 0.7439 C.3 1 noname -0.0612 21 C13 1.6628 -1.1532 3.7317 C.3 1 noname 0.0857 22 C14 -0.1290 0.1184 2.7977 C.3 1 noname 0.0857 23 C15 2.7140 -2.1238 3.4408 C.2 1 noname 0.1422 24 C16 0.4707 1.3443 3.3165 C.2 1 noname 0.1422 25 H1 1.7338 -1.9787 -0.2549 H 1 noname 0.0314 26 H2 3.2610 -1.1283 0.0808 H 1 noname 0.0314 27 H3 -2.3179 0.7256 -1.1770 H 1 noname 0.0313 28 H4 -2.1415 2.4967 -1.1545 H 1 noname 0.0313 29 H5 -1.3798 -1.0142 -0.7566 H 1 noname 0.1371 30 H6 -0.1442 3.5262 -0.3211 H 1 noname 0.0626 31 H7 -0.2767 -2.5624 2.7645 H 1 noname 0.0527 32 H8 1.1011 -2.8284 1.8064 H 1 noname 0.0527 33 H9 2.1597 3.3766 0.2600 H 1 noname 0.0633 34 H10 3.2396 -2.0425 -2.2240 H 1 noname 0.0234 35 H11 1.7631 -1.1137 -2.5787 H 1 noname 0.0234 36 H12 3.2903 -0.2634 -2.2429 H 1 noname 0.0234 37 H13 -3.7500 1.7404 0.5745 H 1 noname 0.0234 38 H14 -2.4899 0.7113 1.2966 H 1 noname 0.0234 39 H15 -2.3135 2.4824 1.3191 H 1 noname 0.0234 40 H16 0.9816 -1.5673 4.4750 H 1 noname 0.0539 41 H17 -0.8102 -0.2956 3.5410 H 1 noname 0.0539 42 H18 -0.6801 0.3418 1.8842 H 1 noname 0.0539 43 H19 2.1105 -0.2380 4.1190 H 1 noname 0.0539 44 H20 0.0267 3.3038 3.5797 H 1 noname 0.2213 45 H21 4.0972 -2.5415 2.0202 H 1 noname 0.2213 @BOND 1 1 14 1 2 2 18 2 3 3 24 1 4 3 44 1 5 4 23 1 6 4 45 1 7 5 24 2 8 6 23 2 9 7 9 1 10 7 18 1 11 7 29 1 12 8 16 1 13 8 21 1 14 8 22 1 15 9 10 1 16 9 11 2 17 10 12 1 18 10 14 2 19 11 13 1 20 11 15 1 21 12 19 1 22 12 25 1 23 12 26 1 24 13 20 1 25 13 27 1 26 13 28 1 27 14 17 1 28 15 17 2 29 15 30 1 30 16 18 1 31 16 31 1 32 16 32 1 33 17 33 1 34 19 34 1 35 19 35 1 36 19 36 1 37 20 37 1 38 20 38 1 39 20 39 1 40 21 23 1 41 21 40 1 42 21 43 1 43 22 24 1 44 22 41 1 45 22 42 1 @SUBSTRUCTURE 1 noname 1