@MOLECULE 71587068 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3178 -4.8098 -5.8277 O.3 1 noname -0.2570 2 O2 -3.3198 -5.3959 -3.2602 O.3 1 noname -0.3708 3 O3 -2.9820 -5.0022 -0.5402 O.3 1 noname -0.3896 4 O4 -2.3660 -5.2088 -8.7522 O.3 1 noname -0.1426 5 O5 -4.4861 -5.2788 -9.3909 O.2 1 noname -0.2507 6 N1 1.3443 -1.1210 -4.4829 N.3 1 noname -0.3020 7 C1 -0.8330 -2.9638 -5.0000 C.3 1 noname 0.0589 8 C2 0.2041 -3.2991 -3.8437 C.3 1 noname 0.0172 9 C3 -2.1285 -3.8473 -4.7649 C.3 1 noname 0.1080 10 C4 -2.0855 -4.6276 -3.4102 C.3 1 noname 0.1190 11 C5 1.5307 -2.6200 -4.3428 C.3 1 noname 0.0234 12 C6 -0.4632 -2.7651 -2.5363 C.3 1 noname -0.0329 13 C7 -1.7734 -3.6263 -2.2252 C.3 1 noname 0.0237 14 C8 -1.1043 -1.3478 -5.2648 C.3 1 noname -0.0270 15 C9 -0.3396 -3.7497 -6.1663 C.2 1 noname -0.0114 16 C10 0.3070 -4.7810 -3.6504 C.2 1 noname -0.0685 17 C11 2.0450 -3.3262 -5.6807 C.3 1 noname 0.0174 18 C12 -0.8740 -5.4515 -3.5660 C.2 1 noname -0.0614 19 C13 0.2629 -0.6545 -5.4225 C.3 1 noname -0.0008 20 C14 -1.7532 -4.2981 -0.7824 C.3 1 noname 0.0681 21 C15 0.9875 -3.8096 -6.6069 C.2 1 noname -0.0461 22 C16 -1.3280 -4.5343 -6.7080 C.2 1 noname 0.0396 23 C17 -1.6433 -3.2097 0.3348 C.3 1 noname -0.0243 24 C18 2.6197 -0.3781 -4.6924 C.3 1 noname -0.0130 25 C19 1.2061 -4.4475 -7.8548 C.2 1 noname -0.0607 26 C20 -0.6260 -5.3679 -0.5665 C.3 1 noname -0.0357 27 C21 -1.2266 -4.9531 -8.0368 C.2 1 noname 0.0256 28 C22 0.0888 -4.9396 -8.5869 C.2 1 noname -0.0149 29 C23 -4.5954 -4.7059 -3.1739 C.3 1 noname 0.0369 30 C24 -2.7940 -2.1562 0.3238 C.3 1 noname -0.0534 31 C25 -2.5574 -1.0704 1.3781 C.3 1 noname -0.0653 32 C26 -3.6453 -4.7286 -8.6593 C.2 1 noname 0.1579 33 C27 -4.0886 -3.5265 -7.8847 C.3 1 noname 0.0224 34 H1 -2.9554 -3.1322 -4.7742 H 1 noname 0.0652 35 H2 2.2556 -2.8075 -3.5385 H 1 noname 0.0479 36 H3 -0.7533 -1.7095 -2.5794 H 1 noname 0.0281 37 H4 0.3051 -2.8106 -1.7509 H 1 noname 0.0281 38 H5 -2.6042 -2.9217 -2.3011 H 1 noname 0.0366 39 H6 -1.6871 -0.8778 -4.4677 H 1 noname 0.0290 40 H7 -1.6786 -1.2177 -6.1810 H 1 noname 0.0290 41 H8 1.1734 -5.2775 -3.6578 H 1 noname 0.0580 42 H9 2.6684 -2.6555 -6.2884 H 1 noname 0.0332 43 H10 2.6464 -4.1962 -5.3798 H 1 noname 0.0332 44 H11 -0.9109 -6.4407 -3.5926 H 1 noname 0.0604 45 H12 0.1006 0.4217 -5.2950 H 1 noname 0.0430 46 H13 0.5928 -0.8182 -6.4493 H 1 noname 0.0430 47 H14 -1.6265 -3.6989 1.3199 H 1 noname 0.0296 48 H15 -0.6833 -2.6786 0.2365 H 1 noname 0.0296 49 H16 2.4503 0.6965 -4.7000 H 1 noname 0.0394 50 H17 3.0716 -0.6597 -5.6508 H 1 noname 0.0394 51 H18 3.3215 -0.6047 -3.8934 H 1 noname 0.0394 52 H19 2.1626 -4.5357 -8.2282 H 1 noname 0.0626 53 H20 0.3418 -4.9491 -0.8309 H 1 noname 0.0260 54 H21 -0.8015 -6.2593 -1.1860 H 1 noname 0.0260 55 H22 -0.5707 -5.7198 0.4650 H 1 noname 0.0260 56 H23 -2.9333 -5.3714 0.3715 H 1 noname 0.2108 57 H24 0.2319 -5.2627 -9.5481 H 1 noname 0.0651 58 H25 -5.4035 -5.4294 -3.0456 H 1 noname 0.0530 59 H26 -4.7988 -4.1216 -4.0790 H 1 noname 0.0530 60 H27 -4.6300 -4.0278 -2.3198 H 1 noname 0.0530 61 H28 -3.7564 -2.6485 0.4853 H 1 noname 0.0265 62 H29 -2.8469 -1.6063 -0.6217 H 1 noname 0.0265 63 H30 -3.3832 -0.3570 1.3380 H 1 noname 0.0230 64 H31 -2.4943 -1.5219 2.3688 H 1 noname 0.0230 65 H32 -1.6249 -0.5441 1.1483 H 1 noname 0.0230 66 H33 -5.1354 -3.2108 -8.0897 H 1 noname 0.0336 67 H34 -4.0627 -3.7342 -6.8193 H 1 noname 0.0336 68 H35 -3.3735 -2.7178 -8.0358 H 1 noname 0.0336 @BOND 1 1 9 1 2 1 22 1 3 10 2 1 4 2 29 1 5 20 3 1 6 3 56 1 7 4 27 1 8 4 32 1 9 5 32 2 10 6 11 1 11 6 19 1 12 6 24 1 13 7 8 1 14 7 9 1 15 7 14 1 16 7 15 1 17 8 11 1 18 8 12 1 19 8 16 1 20 9 10 1 21 9 34 1 22 10 13 1 23 10 18 1 24 11 17 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 20 1 30 13 38 1 31 14 19 1 32 14 39 1 33 14 40 1 34 15 21 2 35 15 22 1 36 16 18 2 37 16 41 1 38 17 21 1 39 17 42 1 40 17 43 1 41 18 44 1 42 19 45 1 43 19 46 1 44 20 23 1 45 20 26 1 46 21 25 1 47 22 27 2 48 23 30 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 54 25 28 2 55 25 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 28 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 31 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 31 65 1 70 32 33 1 71 33 66 1 72 33 67 1 73 33 68 1 @SUBSTRUCTURE 1 noname 1