@MOLECULE 68540305 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7417 0.7296 1.7242 O.3 1 noname -0.2138 2 O2 -0.6969 0.6911 -0.5272 O.2 1 noname -0.2493 3 O3 1.8087 -4.3253 -2.1255 O.3 1 noname -0.2761 4 O4 2.9849 -2.2137 -3.4160 O.3 1 noname -0.2763 5 O5 -3.0240 -3.0953 1.8096 O.2 1 noname -0.2983 6 O6 -10.2520 -2.2055 5.4467 O.3 1 noname -0.2862 7 N1 -3.0223 -0.9525 1.1452 N.3 1 noname -0.0713 8 C1 -1.7700 -1.1182 0.5187 C.3 1 noname 0.1042 9 C2 -1.9797 -1.5571 -0.9319 C.3 1 noname -0.0023 10 C3 -0.6830 -1.7286 -1.5807 C.2 1 noname -0.0574 11 C4 -0.0452 -2.9631 -1.5437 C.2 1 noname -0.0198 12 C5 -0.0863 -0.6574 -2.2354 C.2 1 noname -0.0599 13 C6 -1.0420 0.1471 0.5440 C.2 1 noname 0.1442 14 C7 1.1892 -3.1263 -2.1614 C.2 1 noname 0.0231 15 C8 1.1481 -0.8207 -2.8531 C.2 1 noname -0.0232 16 C9 -3.5975 -1.9852 1.7764 C.2 1 noname 0.0176 17 C10 1.7859 -2.0551 -2.8161 C.2 1 noname 0.0219 18 C11 -4.8053 -1.8254 2.3807 C.2 1 noname 0.0266 19 C12 -5.3763 -2.8504 3.0071 C.2 1 noname -0.0215 20 C13 -6.5841 -2.6906 3.6114 C.2 1 noname -0.0565 21 C14 -7.1808 -3.7618 4.2661 C.2 1 noname -0.0398 22 C15 -7.2219 -1.4561 3.5744 C.2 1 noname -0.0398 23 C16 -8.4153 -3.5985 4.8838 C.2 1 noname -0.0293 24 C17 -8.4563 -1.2928 4.1921 C.2 1 noname -0.0293 25 C18 -9.0530 -2.3640 4.8468 C.2 1 noname -0.0006 26 H1 -1.1962 -1.8782 1.0489 H 1 noname 0.0581 27 H2 -2.5232 -2.5017 -0.9508 H 1 noname 0.0337 28 H3 -2.5535 -0.7970 -1.4622 H 1 noname 0.0337 29 H4 -3.4673 -0.0910 1.1194 H 1 noname 0.1322 30 H5 -0.4831 -3.7491 -1.0633 H 1 noname 0.0653 31 H6 -0.5543 0.2485 -2.2625 H 1 noname 0.0626 32 H7 1.5860 -0.0346 -3.3335 H 1 noname 0.0651 33 H8 -5.2596 -0.9462 2.3543 H 1 noname 0.0674 34 H9 -4.9220 -3.7296 3.0335 H 1 noname 0.0630 35 H10 0.0637 1.2818 1.8072 H 1 noname 0.2213 36 H11 -6.7128 -4.6677 4.2933 H 1 noname 0.0629 37 H12 -6.7840 -0.6701 3.0940 H 1 noname 0.0629 38 H13 1.2558 -4.9639 -1.6285 H 1 noname 0.2183 39 H14 3.2592 -1.3672 -3.8266 H 1 noname 0.2183 40 H15 -8.8531 -4.3846 5.3642 H 1 noname 0.0650 41 H16 -8.9244 -0.3870 4.1650 H 1 noname 0.0650 42 H17 -10.5579 -1.2822 5.3264 H 1 noname 0.2181 @BOND 1 1 13 1 2 1 35 1 3 2 13 2 4 3 14 1 5 3 38 1 6 4 17 1 7 4 39 1 8 5 16 2 9 6 25 1 10 6 42 1 11 8 7 1 12 7 16 1 13 7 29 1 14 8 9 1 15 8 13 1 16 8 26 1 17 9 10 1 18 9 27 1 19 9 28 1 20 10 11 2 21 10 12 1 22 11 14 1 23 11 30 1 24 12 15 2 25 12 31 1 26 14 17 2 27 15 17 1 28 15 32 1 29 16 18 1 30 18 19 2 31 18 33 1 32 19 20 1 33 19 34 1 34 20 21 2 35 20 22 1 36 21 23 1 37 21 36 1 38 22 24 2 39 22 37 1 40 23 25 2 41 23 40 1 42 24 25 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1