@MOLECULE 119057589 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1676 -4.6931 -1.1845 O.2 1 noname -0.2973 2 O2 0.4852 0.8071 0.4373 O.3 1 noname -0.2622 3 O3 -2.2805 1.4294 0.0450 O.3 1 noname -0.2613 4 N1 2.0091 -6.3231 1.0023 N.3 1 noname -0.3022 5 C1 3.5054 -8.0045 1.4547 C.3 1 noname 0.0213 6 C2 2.1837 -7.7383 0.7282 C.3 1 noname 0.0052 7 C3 4.3372 -6.7310 1.2631 C.3 1 noname -0.0323 8 C4 3.3301 -5.7866 0.6145 C.3 1 noname -0.0011 9 C5 0.8941 -5.8555 0.1776 C.3 1 noname 0.0055 10 C6 4.1884 -9.1311 0.8254 C.2 1 noname -0.0552 11 C7 0.5318 -4.4252 0.5485 C.3 1 noname 0.0236 12 C8 4.4773 -10.2708 1.5667 C.2 1 noname -0.0616 13 C9 4.5496 -9.0639 -0.5152 C.2 1 noname -0.0616 14 C10 -0.5930 -3.9377 -0.3711 C.2 1 noname 0.0934 15 C11 5.1275 -11.3433 0.9676 C.2 1 noname -0.0624 16 C12 5.1998 -10.1364 -1.1144 C.2 1 noname -0.0624 17 C13 -0.9482 -2.5185 -0.2286 C.2 1 noname -0.0218 18 C14 5.4887 -11.2762 -0.3730 C.2 1 noname -0.0672 19 C15 0.0220 -1.4927 -0.0031 C.2 1 noname 0.0197 20 C16 -2.3333 -2.2161 -0.3762 C.2 1 noname -0.0199 21 C17 -0.4392 -0.1623 0.1221 C.2 1 noname 0.0387 22 C18 -1.8384 0.1180 -0.0246 C.2 1 noname 0.0441 23 C19 -2.8112 -0.8902 -0.2896 C.2 1 noname -0.0088 24 C20 0.1436 2.1363 -0.0289 C.3 1 noname 0.0774 25 C21 -1.3222 2.4872 0.3453 C.3 1 noname 0.0774 26 H1 3.3057 -8.1423 2.5173 H 1 noname 0.0365 27 H2 1.3848 -8.3028 1.2090 H 1 noname 0.0436 28 H3 2.2606 -7.9055 -0.3461 H 1 noname 0.0436 29 H4 4.6291 -6.3377 2.2369 H 1 noname 0.0286 30 H5 5.1942 -6.8618 0.6025 H 1 noname 0.0286 31 H6 3.4363 -5.8309 -0.4694 H 1 noname 0.0430 32 H7 3.4556 -4.7370 0.8803 H 1 noname 0.0430 33 H8 0.0302 -6.5014 0.3345 H 1 noname 0.0435 34 H9 1.1473 -5.8996 -0.8817 H 1 noname 0.0435 35 H10 0.1940 -4.3930 1.5843 H 1 noname 0.0363 36 H11 1.3703 -3.7353 0.4533 H 1 noname 0.0363 37 H12 4.2122 -10.3201 2.5505 H 1 noname 0.0625 38 H13 4.3376 -8.2275 -1.0592 H 1 noname 0.0625 39 H14 5.3395 -12.1797 1.5116 H 1 noname 0.0622 40 H15 5.4649 -10.0871 -2.0981 H 1 noname 0.0622 41 H16 5.9659 -12.0632 -0.8127 H 1 noname 0.0622 42 H17 1.0153 -1.7138 0.0652 H 1 noname 0.0658 43 H18 -2.9938 -2.9741 -0.5483 H 1 noname 0.0631 44 H19 -3.7989 -0.6658 -0.4101 H 1 noname 0.0651 45 H20 0.2636 2.1836 -1.1113 H 1 noname 0.0596 46 H21 0.8348 2.8778 0.3717 H 1 noname 0.0596 47 H22 -1.6188 3.4024 -0.1671 H 1 noname 0.0596 48 H23 -1.3377 2.6130 1.4279 H 1 noname 0.0596 @BOND 1 1 14 2 2 2 21 1 3 2 24 1 4 3 22 1 5 3 25 1 6 4 6 1 7 4 8 1 8 4 9 1 9 5 6 1 10 5 7 1 11 5 10 1 12 5 26 1 13 6 27 1 14 6 28 1 15 7 8 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 2 24 10 13 1 25 11 14 1 26 11 35 1 27 11 36 1 28 12 15 1 29 12 37 1 30 13 16 2 31 13 38 1 32 14 17 1 33 15 18 2 34 15 39 1 35 16 18 1 36 16 40 1 37 17 19 2 38 17 20 1 39 18 41 1 40 19 21 1 41 19 42 1 42 20 23 2 43 20 43 1 44 21 22 2 45 22 23 1 46 23 44 1 47 24 25 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1