@MOLECULE 92168179 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.0598 -2.4415 -0.8841 O.2 1 noname -0.2978 2 O2 -3.9358 -3.3175 3.6112 O.3 1 noname -0.2056 3 O3 1.8803 4.3042 -1.6378 O.2 1 noname -0.3001 4 O4 -4.4434 -3.5845 5.7789 O.2 1 noname -0.2551 5 C1 -1.7832 -2.6123 -0.0593 C.3 1 noname -0.0195 6 C2 -1.0270 -1.2916 -0.4606 C.3 1 noname 0.0264 7 C3 -1.7292 -0.4720 -1.6222 C.3 1 noname -0.0271 8 C4 -1.0543 0.9400 -1.6896 C.3 1 noname -0.0244 9 C5 -3.2435 -2.0704 0.3095 C.3 1 noname -0.0328 10 C6 0.4919 0.8616 -1.9425 C.3 1 noname 0.0060 11 C7 -3.2666 -0.2756 -1.4909 C.3 1 noname -0.0491 12 C8 -4.0072 -1.5013 -0.9173 C.3 1 noname -0.0495 13 C9 -1.0778 -3.3353 1.1646 C.3 1 noname -0.0444 14 C10 1.1398 -0.0725 -0.8390 C.3 1 noname 0.0162 15 C11 0.4310 -1.3663 -0.7332 C.2 1 noname 0.1360 16 C12 -4.0791 -3.0687 1.1386 C.3 1 noname -0.0227 17 C13 -1.5212 2.0337 -2.6805 C.3 1 noname -0.0303 18 C14 -1.7810 -3.6761 -1.2169 C.3 1 noname -0.0587 19 C15 -1.8008 -3.1575 2.5022 C.3 1 noname -0.0255 20 C16 -3.2891 -3.6090 2.3628 C.3 1 noname 0.0676 21 C17 0.7316 2.3091 -1.9795 C.2 1 noname 0.0246 22 C18 0.9029 0.2221 -3.3332 C.3 1 noname -0.0547 23 C19 -0.3703 2.9078 -2.5089 C.2 1 noname -0.0396 24 C20 1.8503 3.0578 -1.5416 C.2 1 noname 0.0968 25 C21 3.1055 2.5783 -0.9081 C.3 1 noname -0.0013 26 C22 -3.8473 -4.0308 4.7771 C.2 1 noname 0.1392 27 C23 -3.1412 -5.3116 4.9476 C.3 1 noname 0.0220 28 H1 -1.0557 -0.6785 0.4505 H 1 noname 0.0391 29 H2 -1.5855 -1.0108 -2.5614 H 1 noname 0.0313 30 H3 -1.2494 1.3635 -0.6779 H 1 noname 0.0318 31 H4 -3.1388 -1.2170 0.9973 H 1 noname 0.0309 32 H5 -3.4820 0.5769 -0.8396 H 1 noname 0.0270 33 H6 -3.6649 -0.0495 -2.4878 H 1 noname 0.0270 34 H7 -5.0021 -1.1659 -0.6208 H 1 noname 0.0270 35 H8 -4.1417 -2.2602 -1.6903 H 1 noname 0.0270 36 H9 -0.0413 -3.0128 1.3014 H 1 noname 0.0273 37 H10 -1.0061 -4.4246 1.0284 H 1 noname 0.0273 38 H11 1.1482 0.3880 0.1600 H 1 noname 0.0355 39 H12 2.1777 -0.3238 -1.0885 H 1 noname 0.0355 40 H13 -4.9970 -2.5758 1.4681 H 1 noname 0.0296 41 H14 -4.3831 -3.8917 0.4837 H 1 noname 0.0296 42 H15 -2.4548 2.5237 -2.3551 H 1 noname 0.0313 43 H16 -1.6330 1.6546 -3.7166 H 1 noname 0.0313 44 H17 -2.3595 -4.5496 -0.9127 H 1 noname 0.0236 45 H18 -2.1898 -3.3088 -2.1556 H 1 noname 0.0236 46 H19 -0.7643 -4.0167 -1.4230 H 1 noname 0.0236 47 H20 -1.7234 -2.1153 2.8275 H 1 noname 0.0293 48 H21 -1.2877 -3.7836 3.2301 H 1 noname 0.0293 49 H22 -3.3044 -4.6891 2.2258 H 1 noname 0.0609 50 H23 1.9862 0.1209 -3.3728 H 1 noname 0.0240 51 H24 0.5491 0.8366 -4.1901 H 1 noname 0.0240 52 H25 0.4631 -0.7692 -3.4446 H 1 noname 0.0240 53 H26 -0.4255 3.8700 -2.6956 H 1 noname 0.0580 54 H27 3.1664 1.5114 -0.7238 H 1 noname 0.0313 55 H28 3.2712 3.1181 0.0242 H 1 noname 0.0313 56 H29 3.9331 2.9007 -1.5401 H 1 noname 0.0313 57 H30 -3.5758 -6.0575 4.2822 H 1 noname 0.0336 58 H31 -3.2386 -5.6454 5.9806 H 1 noname 0.0336 59 H32 -2.0865 -5.1799 4.7062 H 1 noname 0.0336 @BOND 1 1 15 2 2 20 2 1 3 2 26 1 4 3 24 2 5 4 26 2 6 5 6 1 7 5 9 1 8 5 13 1 9 5 18 1 10 6 7 1 11 6 15 1 12 6 28 1 13 7 8 1 14 7 11 1 15 7 29 1 16 8 10 1 17 8 17 1 18 8 30 1 19 9 12 1 20 9 16 1 21 9 31 1 22 10 14 1 23 10 21 1 24 10 22 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 34 1 29 12 35 1 30 13 19 1 31 13 36 1 32 13 37 1 33 14 15 1 34 14 38 1 35 14 39 1 36 16 20 1 37 16 40 1 38 16 41 1 39 17 23 1 40 17 42 1 41 17 43 1 42 18 44 1 43 18 45 1 44 18 46 1 45 19 20 1 46 19 47 1 47 19 48 1 48 20 49 1 49 21 23 2 50 21 24 1 51 22 50 1 52 22 51 1 53 22 52 1 54 23 53 1 55 24 25 1 56 25 54 1 57 25 55 1 58 25 56 1 59 26 27 1 60 27 57 1 61 27 58 1 62 27 59 1 @SUBSTRUCTURE 1 noname 1