@MOLECULE 118984356 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0009 -0.5062 -2.7391 O.3 1 noname -0.1932 2 O2 -3.4631 0.7258 -0.7516 O.3 1 noname -0.3745 3 O3 -4.0760 -1.5938 -2.9713 O.2 1 noname -0.2402 4 N1 -0.8011 -2.6857 -5.4731 N.3 1 noname -0.3037 5 C1 -5.6358 0.3909 -1.8566 C.3 1 noname 0.0016 6 C2 -6.4769 1.6465 -1.3764 C.3 1 noname -0.0468 7 C3 -5.9611 -0.9192 -1.0313 C.3 1 noname -0.0468 8 C4 -4.0925 0.6813 -2.0384 C.3 1 noname 0.1778 9 C5 -7.5997 1.4208 -0.3167 C.3 1 noname -0.0529 10 C6 -6.1219 -0.6658 0.4902 C.3 1 noname -0.0529 11 C7 -7.2265 0.3932 0.8015 C.3 1 noname -0.0533 12 C8 -1.4187 -1.7140 -3.2935 C.3 1 noname 0.0801 13 C9 -3.8167 1.9416 -2.8432 C.2 1 noname -0.0368 14 C10 -3.4247 -0.5846 -2.6251 C.2 1 noname 0.1605 15 C11 0.0958 -1.3361 -3.2480 C.3 1 noname -0.0236 16 C12 -1.9502 -2.1467 -4.7155 C.3 1 noname 0.0250 17 C13 0.5547 -0.6727 -4.5697 C.3 1 noname -0.0379 18 C14 0.2867 -1.6839 -5.7271 C.3 1 noname -0.0019 19 C15 -3.6032 3.1864 -2.1287 C.2 1 noname -0.0453 20 C16 -3.8292 1.9649 -4.2897 C.2 1 noname -0.0453 21 C17 -1.2692 -3.2302 -6.7466 C.3 1 noname -0.0132 22 C18 -3.4059 4.4129 -2.8251 C.2 1 noname -0.0574 23 C19 -3.6166 3.1827 -5.0088 C.2 1 noname -0.0574 24 C20 -3.4132 4.3799 -4.2565 C.2 1 noname -0.0608 25 H1 -5.9983 0.1815 -2.8630 H 1 noname 0.0341 26 H2 -6.8697 -1.3779 -1.4212 H 1 noname 0.0271 27 H3 -6.8937 2.1581 -2.2440 H 1 noname 0.0271 28 H4 -5.7514 2.2870 -0.8749 H 1 noname 0.0271 29 H5 -5.1688 -1.6479 -1.2019 H 1 noname 0.0271 30 H6 -8.5122 1.0973 -0.8175 H 1 noname 0.0267 31 H7 -7.8692 2.3738 0.1385 H 1 noname 0.0267 32 H8 -6.3654 -1.6028 0.9909 H 1 noname 0.0267 33 H9 -5.1768 -0.2519 0.8419 H 1 noname 0.0267 34 H10 -8.1285 -0.1131 1.1455 H 1 noname 0.0266 35 H11 -6.8415 0.9543 1.6530 H 1 noname 0.0266 36 H12 -1.5385 -2.6128 -2.6634 H 1 noname 0.0623 37 H13 0.2752 -0.6535 -2.4174 H 1 noname 0.0294 38 H14 0.6548 -2.2663 -3.1459 H 1 noname 0.0294 39 H15 -2.7058 -2.9238 -4.5999 H 1 noname 0.0457 40 H16 -2.3378 -1.2806 -5.2518 H 1 noname 0.0457 41 H17 -0.0231 0.2358 -4.7399 H 1 noname 0.0280 42 H18 1.6113 -0.4065 -4.5435 H 1 noname 0.0280 43 H19 0.0698 -1.1369 -6.6446 H 1 noname 0.0430 44 H20 1.1839 -2.2661 -5.9376 H 1 noname 0.0430 45 H21 -2.5062 0.9057 -0.8621 H 1 noname 0.2120 46 H22 -3.5943 3.1828 -1.1087 H 1 noname 0.0626 47 H23 -3.9921 1.0995 -4.8046 H 1 noname 0.0626 48 H24 -0.4218 -3.6276 -7.3053 H 1 noname 0.0394 49 H25 -1.9870 -4.0286 -6.5585 H 1 noname 0.0394 50 H26 -1.7478 -2.4403 -7.3255 H 1 noname 0.0394 51 H27 -3.2639 5.2875 -2.3199 H 1 noname 0.0622 52 H28 -3.6104 3.1960 -6.0287 H 1 noname 0.0622 53 H29 -3.2661 5.2529 -4.7632 H 1 noname 0.0622 @BOND 1 12 1 1 2 1 14 1 3 2 8 1 4 2 45 1 5 3 14 2 6 4 16 1 7 4 18 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 25 1 13 6 9 1 14 6 27 1 15 6 28 1 16 7 10 1 17 7 26 1 18 7 29 1 19 8 13 1 20 8 14 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 15 1 30 12 16 1 31 12 36 1 32 13 19 2 33 13 20 1 34 15 17 1 35 15 37 1 36 15 38 1 37 16 39 1 38 16 40 1 39 17 18 1 40 17 41 1 41 17 42 1 42 18 43 1 43 18 44 1 44 19 22 1 45 19 46 1 46 20 23 2 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 24 2 52 22 51 1 53 23 24 1 54 23 52 1 55 24 53 1 @SUBSTRUCTURE 1 noname 1