@MOLECULE 76958637 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7441 -1.1182 -0.1117 O.3 1 noname -0.1999 2 O2 -3.6810 -3.3091 0.1187 O.2 1 noname -0.2938 3 O3 -1.2564 -1.0291 -2.4376 O.2 1 noname -0.2490 4 N1 -5.4339 1.4313 -0.2169 N.3 1 noname -0.3032 5 C1 -3.5539 -1.6651 -1.7055 C.3 1 noname 0.1157 6 C2 -4.5883 -0.9247 -0.8351 C.3 1 noname -0.0182 7 C3 -3.9407 -1.5297 -3.2280 C.3 1 noname -0.0310 8 C4 -4.4330 0.6166 -0.8865 C.3 1 noname -0.0003 9 C5 -5.0250 -2.5511 -3.6856 C.3 1 noname -0.0514 10 C6 -3.6359 -3.1075 -1.1141 C.2 1 noname 0.1441 11 C7 -4.6375 -4.0231 -3.3203 C.3 1 noname -0.0463 12 C8 -3.6588 -4.2781 -2.1312 C.3 1 noname 0.0072 13 C9 -4.9291 2.7363 -0.6898 C.3 1 noname -0.0018 14 C10 -5.1738 1.2798 1.2416 C.3 1 noname -0.0018 15 C11 -2.0634 -1.2382 -1.5062 C.2 1 noname 0.1483 16 C12 -5.9273 3.9074 -0.5083 C.3 1 noname -0.0404 17 C13 -6.1616 1.9718 2.2145 C.3 1 noname -0.0404 18 C14 -5.8221 3.4894 2.2278 C.3 1 noname -0.0520 19 C15 -6.0353 4.3960 0.9697 C.3 1 noname -0.0520 20 C16 -0.3807 -0.7503 0.0377 C.3 1 noname 0.0815 21 C17 -0.0376 -0.8608 1.4597 C.2 1 noname -0.0434 22 C18 -0.2940 0.2457 2.3385 C.2 1 noname -0.0497 23 C19 0.5265 -2.0928 1.9323 C.2 1 noname -0.0497 24 C20 0.0136 0.1128 3.7289 C.2 1 noname -0.0585 25 C21 0.8338 -2.2288 3.3220 C.2 1 noname -0.0585 26 C22 0.5699 -1.1234 4.1948 C.2 1 noname -0.0611 27 H1 -5.5940 -1.1994 -1.1533 H 1 noname 0.0295 28 H2 -4.4685 -1.2145 0.2088 H 1 noname 0.0295 29 H3 -4.2900 -0.5162 -3.4254 H 1 noname 0.0282 30 H4 -3.0400 -1.7623 -3.7960 H 1 noname 0.0282 31 H5 -4.3377 0.9378 -1.9238 H 1 noname 0.0431 32 H6 -3.4656 0.8425 -0.4381 H 1 noname 0.0431 33 H7 -5.9789 -2.3006 -3.2216 H 1 noname 0.0267 34 H8 -5.2025 -2.4607 -4.7573 H 1 noname 0.0267 35 H9 -5.5432 -4.6127 -3.1782 H 1 noname 0.0271 36 H10 -4.1290 -4.4484 -4.1855 H 1 noname 0.0271 37 H11 -3.9406 -5.1985 -1.6197 H 1 noname 0.0346 38 H12 -2.6689 -4.3182 -2.5859 H 1 noname 0.0346 39 H13 -4.6478 2.6582 -1.7399 H 1 noname 0.0430 40 H14 -4.0467 2.9553 -0.0885 H 1 noname 0.0430 41 H15 -5.1014 0.2209 1.4897 H 1 noname 0.0430 42 H16 -4.2013 1.7443 1.4044 H 1 noname 0.0430 43 H17 -6.9121 3.6037 -0.8634 H 1 noname 0.0279 44 H18 -5.6012 4.7654 -1.0961 H 1 noname 0.0279 45 H19 -7.1818 1.8309 1.8576 H 1 noname 0.0279 46 H20 -5.9936 1.5736 3.2151 H 1 noname 0.0279 47 H21 -6.2857 3.9579 3.0959 H 1 noname 0.0267 48 H22 -4.7511 3.5037 2.4303 H 1 noname 0.0267 49 H23 -6.9469 4.9806 1.0934 H 1 noname 0.0267 50 H24 -5.2327 5.1256 1.0775 H 1 noname 0.0267 51 H25 -0.2444 0.2803 -0.2899 H 1 noname 0.0624 52 H26 0.1919 -1.4479 -0.5736 H 1 noname 0.0624 53 H27 -0.6896 1.1134 1.9764 H 1 noname 0.0626 54 H28 0.7058 -2.8609 1.2856 H 1 noname 0.0626 55 H29 -0.1594 0.8821 4.3759 H 1 noname 0.0622 56 H30 1.2327 -3.0948 3.6846 H 1 noname 0.0622 57 H31 0.7864 -1.2200 5.1869 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 20 1 3 2 10 2 4 3 15 2 5 4 8 1 6 4 13 1 7 4 14 1 8 5 6 1 9 5 7 1 10 5 10 1 11 5 15 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 12 1 24 11 12 1 25 11 35 1 26 11 36 1 27 12 37 1 28 12 38 1 29 13 16 1 30 13 39 1 31 13 40 1 32 14 17 1 33 14 41 1 34 14 42 1 35 16 19 1 36 16 43 1 37 16 44 1 38 17 18 1 39 17 45 1 40 17 46 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 49 1 45 19 50 1 46 20 21 1 47 20 51 1 48 20 52 1 49 21 22 2 50 21 23 1 51 22 24 1 52 22 53 1 53 23 25 2 54 23 54 1 55 24 26 2 56 24 55 1 57 25 26 1 58 25 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1