@MOLECULE 76971616 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1952 3.1924 1.2922 O.3 1 noname -0.3919 2 O2 1.0254 2.6331 -3.1831 O.3 1 noname -0.3928 3 O3 -4.8040 -1.5850 -0.1300 O.3 1 noname -0.2628 4 O4 -4.7570 2.5894 2.0003 O.3 1 noname -0.2433 5 O5 -5.9771 0.6511 1.3504 O.3 1 noname -0.2354 6 N1 -0.5527 -1.2396 -1.0380 N.3 1 noname -0.2948 7 C1 -0.4184 0.8170 0.2046 C.3 1 noname 0.0499 8 C2 -0.2066 0.2075 -1.2439 C.3 1 noname 0.0246 9 C3 0.2217 -0.3282 1.0671 C.3 1 noname -0.0266 10 C4 0.3768 2.1915 0.4573 C.3 1 noname 0.0678 11 C5 1.1796 0.5782 -1.8803 C.3 1 noname -0.0102 12 C6 0.1536 -1.6171 0.2107 C.3 1 noname -0.0001 13 C7 -1.9377 0.7779 0.4556 C.2 1 noname -0.0332 14 C8 0.6603 2.9520 -0.8561 C.3 1 noname 0.0002 15 C9 1.4192 2.1207 -1.9180 C.3 1 noname 0.0581 16 C10 -2.0391 -1.4428 -0.8152 C.3 1 noname 0.0267 17 C11 -2.7103 -0.3642 -0.0027 C.2 1 noname -0.0149 18 C12 -2.6121 1.8308 1.1387 C.2 1 noname -0.0234 19 C13 -4.0989 -0.5039 0.2656 C.2 1 noname 0.0465 20 C14 -3.9872 1.6908 1.3719 C.2 1 noname 0.0401 21 C15 -4.6914 0.5646 0.9740 C.2 1 noname 0.0539 22 C16 -6.0480 1.9595 1.9487 C.3 1 noname 0.1588 23 C17 -4.7663 -2.5735 0.8888 C.3 1 noname 0.0424 24 H1 -0.9003 0.6307 -1.9814 H 1 noname 0.0478 25 H2 -0.3610 -0.4659 1.9780 H 1 noname 0.0290 26 H3 1.2655 -0.1282 1.3089 H 1 noname 0.0290 27 H4 1.3408 2.0116 0.9425 H 1 noname 0.0611 28 H5 1.2335 0.1773 -2.8925 H 1 noname 0.0309 29 H6 1.9472 0.1528 -1.2339 H 1 noname 0.0309 30 H7 -0.4241 -2.3749 0.7400 H 1 noname 0.0431 31 H8 1.1800 -1.8934 -0.0305 H 1 noname 0.0431 32 H9 -0.2785 3.3105 -1.2783 H 1 noname 0.0319 33 H10 1.2294 3.8557 -0.6383 H 1 noname 0.0319 34 H11 2.4827 2.3231 -1.7914 H 1 noname 0.0601 35 H12 -2.5411 -1.5379 -1.7781 H 1 noname 0.0482 36 H13 -2.2296 -2.3972 -0.3244 H 1 noname 0.0482 37 H14 -2.1090 2.6621 1.4489 H 1 noname 0.0654 38 H15 0.4106 3.9611 1.3425 H 1 noname 0.2104 39 H16 1.5539 2.2041 -3.8881 H 1 noname 0.2104 40 H17 -6.7343 2.5839 1.3766 H 1 noname 0.0892 41 H18 -6.4840 1.9002 2.9459 H 1 noname 0.0892 42 H19 -5.3356 -3.4464 0.5694 H 1 noname 0.0535 43 H20 -5.2021 -2.1700 1.8028 H 1 noname 0.0535 44 H21 -3.7323 -2.8628 1.0762 H 1 noname 0.0535 @BOND 1 10 1 1 2 1 38 1 3 15 2 1 4 2 39 1 5 3 19 1 6 3 23 1 7 4 20 1 8 4 22 1 9 5 21 1 10 5 22 1 11 6 8 1 12 6 12 1 13 6 16 1 14 7 8 1 15 7 9 1 16 7 10 1 17 7 13 1 18 8 11 1 19 8 24 1 20 9 12 1 21 9 25 1 22 9 26 1 23 10 14 1 24 10 27 1 25 11 15 1 26 11 28 1 27 11 29 1 28 12 30 1 29 12 31 1 30 13 17 1 31 13 18 2 32 14 15 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 17 1 37 16 35 1 38 16 36 1 39 17 19 2 40 18 20 1 41 18 37 1 42 19 21 1 43 20 21 2 44 22 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 23 44 1 @SUBSTRUCTURE 1 noname 1