@MOLECULE 71433959 46 48 1 SMALL USER_CHARGES @ATOM 1 I1 -0.4769 7.0965 0.3162 I 1 noname -0.0413 2 I2 -0.8025 1.1991 -0.4683 I 1 noname -0.0413 3 I3 4.7419 4.2627 -3.1736 I 1 noname -0.0413 4 I4 3.7503 3.5419 2.6572 I 1 noname -0.0413 5 I5 3.6647 -1.2198 -0.9903 I 1 noname -0.0413 6 I6 9.3038 0.3225 0.1594 I 1 noname -0.0413 7 O1 -0.1449 4.2386 -0.9634 O.3 1 noname -0.1940 8 O2 5.2504 3.8254 -0.0969 O.3 1 noname -0.1960 9 O3 0.0384 4.7203 6.0156 O.3 1 noname -0.2139 10 O4 -1.0797 5.6279 4.2839 O.2 1 noname -0.2495 11 O5 6.7664 -1.4261 -0.4883 O.3 1 noname -0.2754 12 N1 -2.5542 3.4053 6.3006 N.3 1 noname -0.3191 13 C1 -2.8566 3.7414 3.8995 C.3 1 noname -0.0029 14 C2 -1.8450 3.5354 5.0288 C.3 1 noname 0.0953 15 C3 -2.1483 3.8713 2.6294 C.2 1 noname -0.0458 16 C4 -1.8770 2.7416 1.8663 C.2 1 noname -0.0180 17 C5 -1.7454 5.1246 2.1833 C.2 1 noname -0.0180 18 C6 -0.7998 4.1185 0.2110 C.2 1 noname 0.0516 19 C7 -1.0711 5.2482 0.9741 C.2 1 noname 0.0186 20 C8 -1.2027 2.8652 0.6571 C.2 1 noname 0.0186 21 C9 -0.9431 4.6819 5.0895 C.2 1 noname 0.1438 22 C10 1.1842 4.1368 -0.7499 C.2 1 noname 0.0115 23 C11 3.9212 3.9272 -0.3104 C.2 1 noname 0.0450 24 C12 2.0688 4.2300 -1.8181 C.2 1 noname 0.0154 25 C13 1.6681 3.9388 0.5380 C.2 1 noname 0.0154 26 C14 3.4373 4.1252 -1.5983 C.2 1 noname 0.0292 27 C15 3.0366 3.8340 0.7578 C.2 1 noname 0.0292 28 C16 5.6238 2.5317 -0.1933 C.2 1 noname 0.0056 29 C17 6.9554 2.1773 -0.0107 C.2 1 noname 0.0130 30 C18 4.6768 1.5541 -0.4752 C.2 1 noname 0.0130 31 C19 5.0614 0.2220 -0.5745 C.2 1 noname 0.0205 32 C20 7.3400 0.8452 -0.1099 C.2 1 noname 0.0205 33 C21 6.3930 -0.1324 -0.3919 C.2 1 noname 0.0392 34 H1 -3.5299 2.8855 3.8542 H 1 noname 0.0337 35 H2 -3.4326 4.6472 4.0885 H 1 noname 0.0337 36 H3 -1.2690 2.6295 4.8397 H 1 noname 0.0575 37 H4 -2.1726 1.8219 2.1937 H 1 noname 0.0637 38 H5 -1.9445 5.9535 2.7433 H 1 noname 0.0637 39 H6 -3.1856 2.6028 6.2581 H 1 noname 0.1191 40 H7 -3.0944 4.2547 6.4778 H 1 noname 0.1191 41 H8 1.7137 4.3753 -2.7631 H 1 noname 0.0662 42 H9 1.0190 3.8703 1.3218 H 1 noname 0.0662 43 H10 7.6504 2.8947 0.1962 H 1 noname 0.0662 44 H11 3.6997 1.8142 -0.6093 H 1 noname 0.0662 45 H12 0.8738 5.1959 5.8248 H 1 noname 0.2213 46 H13 5.9824 -1.9783 -0.6899 H 1 noname 0.2182 @BOND 1 1 19 1 2 2 20 1 3 3 26 1 4 4 27 1 5 5 31 1 6 6 32 1 7 7 18 1 8 7 22 1 9 8 23 1 10 8 28 1 11 9 21 1 12 9 45 1 13 10 21 2 14 11 33 1 15 11 46 1 16 14 12 1 17 12 39 1 18 12 40 1 19 13 14 1 20 13 15 1 21 13 34 1 22 13 35 1 23 14 21 1 24 14 36 1 25 15 16 2 26 15 17 1 27 16 20 1 28 16 37 1 29 17 19 2 30 17 38 1 31 18 19 1 32 18 20 2 33 22 24 2 34 22 25 1 35 23 26 2 36 23 27 1 37 24 26 1 38 24 41 1 39 25 27 2 40 25 42 1 41 28 29 2 42 28 30 1 43 29 32 1 44 29 43 1 45 30 31 2 46 30 44 1 47 31 33 1 48 32 33 2 @SUBSTRUCTURE 1 noname 1