@MOLECULE 76969579 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.0264 4.1424 1.0664 O.3 1 noname -0.3553 2 O2 3.1952 3.2317 0.7700 O.2 1 noname -0.2831 3 O3 -0.8896 10.9203 -0.8159 O.3 1 noname -0.2195 4 O4 -2.6465 9.6516 -0.2025 O.2 1 noname -0.2605 5 N1 1.8612 5.3999 0.4407 N.3 1 noname -0.1188 6 C1 1.1413 4.2137 0.1899 C.3 1 noname 0.1759 7 C2 1.5180 1.7745 0.2262 C.2 1 noname -0.0157 8 C3 2.0097 3.0613 0.4123 C.2 1 noname 0.1106 9 C4 0.5348 -0.7991 -0.1459 C.2 1 noname -0.0173 10 C5 1.0642 6.4576 0.2366 C.2 1 noname -0.0074 11 C6 0.1720 1.5062 0.4460 C.2 1 noname -0.0101 12 C7 2.3724 0.7560 -0.1796 C.2 1 noname -0.0101 13 C8 -0.3197 0.2195 0.2599 C.2 1 noname -0.0336 14 C9 1.8808 -0.5308 -0.3656 C.2 1 noname -0.0336 15 C10 0.0431 -2.0858 -0.3319 C.2 1 noname -0.0407 16 C11 0.4809 4.1448 2.4117 C.3 1 noname 0.0465 17 C12 1.5559 7.7444 0.4226 C.2 1 noname -0.0472 18 C13 -0.2541 6.2681 -0.1612 C.2 1 noname -0.0472 19 C14 0.7292 8.8416 0.2109 C.2 1 noname -0.0070 20 C15 -1.0808 7.3653 -0.3729 C.2 1 noname -0.0070 21 C16 -0.5891 8.6521 -0.1868 C.2 1 noname -0.0346 22 C17 0.8976 -3.1044 -0.7377 C.2 1 noname -0.0464 23 C18 -1.3029 -2.3541 -0.1121 C.2 1 noname -0.0464 24 C19 -0.7204 4.0680 3.3560 C.3 1 noname -0.0415 25 C20 0.4059 -4.3911 -0.9237 C.2 1 noname -0.0574 26 C21 -1.7945 -3.6409 -0.2982 C.2 1 noname -0.0574 27 C22 -0.9401 -4.6594 -0.7040 C.2 1 noname -0.0593 28 C23 -1.4158 9.7493 -0.3985 C.2 1 noname 0.0774 29 H1 0.7924 4.2119 -0.8427 H 1 noname 0.0870 30 H2 2.6228 5.4486 -0.1580 H 1 noname 0.1312 31 H3 -0.4550 2.2536 0.7438 H 1 noname 0.0630 32 H4 3.3602 0.9528 -0.3408 H 1 noname 0.0630 33 H5 -1.3074 0.0226 0.4212 H 1 noname 0.0629 34 H6 2.5078 -1.2782 -0.6634 H 1 noname 0.0629 35 H7 1.0374 5.0618 2.6055 H 1 noname 0.0564 36 H8 1.1292 3.2844 2.5777 H 1 noname 0.0564 37 H9 2.5233 7.8835 0.7145 H 1 noname 0.0639 38 H10 -0.6148 5.3238 -0.2977 H 1 noname 0.0639 39 H11 1.0900 9.7859 0.3474 H 1 noname 0.0631 40 H12 -2.0482 7.2262 -0.6648 H 1 noname 0.0631 41 H13 1.8853 -2.9075 -0.8990 H 1 noname 0.0629 42 H14 -1.9299 -1.6067 0.1856 H 1 noname 0.0629 43 H15 -0.3715 4.0698 4.3887 H 1 noname 0.0254 44 H16 -1.3687 4.9284 3.1900 H 1 noname 0.0254 45 H17 -1.2769 3.1510 3.1622 H 1 noname 0.0254 46 H18 1.0329 -5.1386 -1.2215 H 1 noname 0.0622 47 H19 -2.7823 -3.8377 -0.1369 H 1 noname 0.0622 48 H20 -1.3009 -5.6036 -0.8405 H 1 noname 0.0622 49 H21 -1.3139 11.7664 -0.5619 H 1 noname 0.2216 @BOND 1 6 1 1 2 1 16 1 3 2 8 2 4 3 28 1 5 3 49 1 6 4 28 2 7 5 6 1 8 5 10 1 9 5 30 1 10 6 8 1 11 6 29 1 12 7 8 1 13 7 11 2 14 7 12 1 15 9 13 2 16 9 14 1 17 9 15 1 18 10 17 2 19 10 18 1 20 11 13 1 21 11 31 1 22 12 14 2 23 12 32 1 24 13 33 1 25 14 34 1 26 15 22 2 27 15 23 1 28 16 24 1 29 16 35 1 30 16 36 1 31 17 19 1 32 17 37 1 33 18 20 2 34 18 38 1 35 19 21 2 36 19 39 1 37 20 21 1 38 20 40 1 39 21 28 1 40 22 25 1 41 22 41 1 42 23 26 2 43 23 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 27 2 48 25 46 1 49 26 27 1 50 26 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1