@MOLECULE 92135696 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2847 -5.0014 -7.7270 O.3 1 noname -0.2749 2 O2 -4.4454 -2.8364 -0.2253 O.3 1 noname -0.3892 3 O3 -2.9228 -0.7648 0.8124 O.3 1 noname -0.2687 4 N1 -3.6883 -3.7665 -2.9209 N.3 1 noname -0.3006 5 N2 0.2791 2.4931 1.6655 N.3 1 noname -0.0824 6 C1 -3.3883 -3.8724 -5.9068 C.3 1 noname -0.0149 7 C2 -3.4573 -5.1905 -5.0999 C.3 1 noname -0.0353 8 C3 -3.4280 -2.5210 -5.1529 C.3 1 noname -0.0353 9 C4 -3.2485 -5.0525 -3.5683 C.3 1 noname -0.0013 10 C5 -4.1826 -2.6376 -3.8028 C.3 1 noname -0.0013 11 C6 -2.7298 -3.3396 -1.8539 C.3 1 noname 0.0266 12 C7 -2.1707 -3.9043 -6.8326 C.3 1 noname 0.0563 13 C8 -3.3303 -2.2815 -0.9075 C.3 1 noname 0.0906 14 C9 -2.2671 -1.7697 0.0296 C.3 1 noname 0.0806 15 C10 -1.2103 -5.0295 -8.5439 C.2 1 noname -0.0007 16 C11 -2.0291 -0.2243 1.6697 C.2 1 noname 0.0198 17 C12 -1.2594 0.9104 1.3237 C.2 1 noname -0.0104 18 C13 -1.0985 -6.0215 -9.5112 C.2 1 noname -0.0311 19 C14 -0.2159 -4.0665 -8.4179 C.2 1 noname -0.0311 20 C15 -0.3149 1.4309 2.2297 C.2 1 noname -0.0823 21 C16 -1.8626 -0.8129 2.9686 C.2 1 noname -0.0179 22 C17 -1.2139 1.7022 0.1724 C.2 1 noname -0.0297 23 C18 0.0078 -6.0505 -10.3523 C.2 1 noname -0.0524 24 C19 0.8903 -4.0955 -9.2590 C.2 1 noname -0.0524 25 C20 -0.1168 0.8422 3.4996 C.2 1 noname -0.0507 26 C21 -0.9042 -0.2897 3.8658 C.2 1 noname -0.0395 27 C22 -0.2463 2.6723 0.4346 C.2 1 noname -0.1214 28 C23 1.0021 -5.0875 -10.2262 C.2 1 noname -0.0729 29 H1 -4.2646 -3.9414 -6.5513 H 1 noname 0.0327 30 H2 -4.4087 -5.6858 -5.2938 H 1 noname 0.0283 31 H3 -2.7197 -5.8880 -5.4968 H 1 noname 0.0283 32 H4 -3.9137 -1.7709 -5.7770 H 1 noname 0.0283 33 H5 -2.3967 -2.2564 -4.9194 H 1 noname 0.0283 34 H6 -3.7187 -5.8944 -3.0603 H 1 noname 0.0430 35 H7 -2.1730 -5.0995 -3.3976 H 1 noname 0.0430 36 H8 -5.2485 -2.7644 -3.9921 H 1 noname 0.0430 37 H9 -4.0785 -1.6894 -3.2752 H 1 noname 0.0430 38 H10 -2.4188 -4.2097 -1.2756 H 1 noname 0.0458 39 H11 -1.8609 -2.9051 -2.3482 H 1 noname 0.0458 40 H12 -2.1221 -2.9756 -7.4011 H 1 noname 0.0574 41 H13 -1.2642 -4.0137 -6.2372 H 1 noname 0.0574 42 H14 -3.6459 -1.4010 -1.4582 H 1 noname 0.0638 43 H15 -1.9363 -2.5790 0.6805 H 1 noname 0.0599 44 H16 -1.4088 -1.3497 -0.4949 H 1 noname 0.0599 45 H17 -5.1224 -3.1137 -0.8774 H 1 noname 0.2106 46 H18 -1.8282 -6.7282 -9.6037 H 1 noname 0.0650 47 H19 -0.2980 -3.3385 -7.7081 H 1 noname 0.0650 48 H20 -2.4367 -1.6097 3.2442 H 1 noname 0.0650 49 H21 -1.7688 1.5939 -0.6766 H 1 noname 0.0643 50 H22 0.5778 1.2206 4.1436 H 1 noname 0.0642 51 H23 0.0898 -6.7785 -11.0620 H 1 noname 0.0623 52 H24 1.6200 -3.3888 -9.1665 H 1 noname 0.0623 53 H25 -0.7747 -0.7236 4.7798 H 1 noname 0.0624 54 H26 0.9692 3.0398 2.0728 H 1 noname 0.1522 55 H27 0.0259 3.4124 -0.2123 H 1 noname 0.0789 56 H28 1.8139 -5.1088 -10.8435 H 1 noname 0.0622 @BOND 1 1 12 1 2 1 15 1 3 13 2 1 4 2 45 1 5 3 14 1 6 3 16 1 7 4 9 1 8 4 10 1 9 4 11 1 10 5 20 1 11 5 27 1 12 5 54 1 13 6 7 1 14 6 8 1 15 6 12 1 16 6 29 1 17 7 9 1 18 7 30 1 19 7 31 1 20 8 10 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 38 1 29 11 39 1 30 12 40 1 31 12 41 1 32 13 14 1 33 13 42 1 34 14 43 1 35 14 44 1 36 15 18 2 37 15 19 1 38 16 17 1 39 16 21 2 40 17 20 2 41 17 22 1 42 18 23 1 43 18 46 1 44 19 24 2 45 19 47 1 46 20 25 1 47 21 26 1 48 21 48 1 49 22 27 2 50 22 49 1 51 23 28 2 52 23 51 1 53 24 28 1 54 24 52 1 55 25 26 2 56 25 50 1 57 26 53 1 58 27 55 1 59 28 56 1 @SUBSTRUCTURE 1 noname 1