@MOLECULE 86301317 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5966 -0.3030 3.0185 O.3 1 noname 0.0000 2 O2 -3.2476 -1.2357 2.8476 O.3 1 noname 0.0000 3 O3 -1.6949 1.6092 2.1684 O.2 1 noname 0.0000 4 O4 5.9423 0.5366 5.6361 O.3 1 noname 0.0000 5 O5 4.4242 2.1848 5.4096 O.2 1 noname 0.0000 6 N1 2.4004 0.7119 4.7468 N.3 1 noname 0.0000 7 C1 1.3705 -0.2419 4.3895 C.3 1 noname 0.0000 8 C2 0.3471 0.5952 3.6407 C.3 1 noname 0.0000 9 C3 2.5630 1.5979 3.5915 C.3 1 noname 0.0000 10 C4 1.3113 1.3770 2.7354 C.3 1 noname 0.0000 11 C5 -3.8563 0.2612 0.9987 C.3 1 noname 0.0000 12 C6 3.6544 0.0037 4.9982 C.3 1 noname 0.0000 13 C7 -2.7128 -0.5912 1.6776 C.3 1 noname 0.0000 14 C8 -5.0648 -0.5460 0.4996 C.3 1 noname 0.0000 15 C9 -4.5841 1.3273 1.8371 C.3 1 noname 0.0000 16 C10 1.9325 1.5039 5.8832 C.3 1 noname 0.0000 17 C11 -6.0549 0.5142 0.0470 C.3 1 noname 0.0000 18 C12 -5.8434 1.6670 1.0317 C.3 1 noname 0.0000 19 C13 -1.6444 0.3666 2.2938 C.2 1 noname 0.0000 20 C14 -2.1786 -1.6054 0.6670 C.2 1 noname 0.0000 21 C15 4.6925 0.9651 5.3584 C.2 1 noname 0.0000 22 C16 -1.1229 -1.2915 -0.2695 C.2 1 noname 0.0000 23 C17 -2.8122 -2.9157 0.5831 C.2 1 noname 0.0000 24 C18 -0.6978 -2.2453 -1.2489 C.2 1 noname 0.0000 25 C19 -2.4135 -3.8689 -0.3914 C.2 1 noname 0.0000 26 C20 -1.3558 -3.5136 -1.2878 C.2 1 noname 0.0000 27 C21 6.7529 1.2579 6.5521 C.3 1 noname 0.0000 28 C22 8.1106 0.5654 6.6866 C.3 1 noname 0.0000 29 H1 0.9177 -0.6443 5.2957 H 1 noname 0.0000 30 H2 1.7871 -0.9932 3.7187 H 1 noname 0.0000 31 H3 -0.1151 1.3023 4.3427 H 1 noname 0.0000 32 H4 2.5939 2.6337 3.9295 H 1 noname 0.0000 33 H5 3.4438 1.3561 2.9966 H 1 noname 0.0000 34 H6 0.8701 2.3409 2.4814 H 1 noname 0.0000 35 H7 1.5708 0.7625 1.8734 H 1 noname 0.0000 36 H8 -3.4671 0.7713 0.1176 H 1 noname 0.0000 37 H9 3.5147 -0.7035 5.8158 H 1 noname 0.0000 38 H10 3.9541 -0.5348 4.0992 H 1 noname 0.0000 39 H11 -5.4914 -1.1113 1.3282 H 1 noname 0.0000 40 H12 -4.8082 -1.2533 -0.2890 H 1 noname 0.0000 41 H13 -4.8714 0.9001 2.7979 H 1 noname 0.0000 42 H14 -3.9641 2.2008 2.0388 H 1 noname 0.0000 43 H15 2.6992 2.2265 6.1627 H 1 noname 0.0000 44 H16 1.0194 2.0313 5.6072 H 1 noname 0.0000 45 H17 1.7302 0.8442 6.7271 H 1 noname 0.0000 46 H18 -7.0701 0.1306 0.1492 H 1 noname 0.0000 47 H19 -5.7965 0.8452 -0.9589 H 1 noname 0.0000 48 H20 -6.6986 1.7316 1.7045 H 1 noname 0.0000 49 H21 -5.7337 2.5911 0.4642 H 1 noname 0.0000 50 H22 -2.5456 -1.7678 3.2770 H 1 noname 0.0000 51 H23 -0.6740 -0.3763 -0.2319 H 1 noname 0.0000 52 H24 -3.5574 -3.1528 1.2379 H 1 noname 0.0000 53 H25 0.0547 -2.0256 -1.9016 H 1 noname 0.0000 54 H26 -2.8677 -4.7802 -0.4506 H 1 noname 0.0000 55 H27 -1.0583 -4.1957 -1.9853 H 1 noname 0.0000 56 H28 6.2627 1.2885 7.5252 H 1 noname 0.0000 57 H29 6.8982 2.2744 6.1863 H 1 noname 0.0000 58 H30 8.7328 1.1190 7.3896 H 1 noname 0.0000 59 H31 7.9653 -0.4511 7.0523 H 1 noname 0.0000 60 H32 8.6008 0.5348 5.7135 H 1 noname 0.0000 @BOND 1 8 1 1 2 1 19 1 3 13 2 1 4 2 50 1 5 3 19 2 6 4 21 1 7 4 27 1 8 5 21 2 9 6 7 1 10 6 9 1 11 6 12 1 12 6 16 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 10 1 17 8 31 1 18 9 10 1 19 9 32 1 20 9 33 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 1 25 11 15 1 26 11 36 1 27 12 21 1 28 12 37 1 29 12 38 1 30 13 19 1 31 13 20 1 32 14 17 1 33 14 39 1 34 14 40 1 35 15 18 1 36 15 41 1 37 15 42 1 38 16 43 1 39 16 44 1 40 16 45 1 41 17 18 1 42 17 46 1 43 17 47 1 44 18 48 1 45 18 49 1 46 20 22 2 47 20 23 1 48 22 24 1 49 22 51 1 50 23 25 2 51 23 52 1 52 24 26 2 53 24 53 1 54 25 26 1 55 25 54 1 56 26 55 1 57 27 28 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @SUBSTRUCTURE 1 noname 1