@MOLECULE 101431515 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9751 2.4585 2.6105 O.3 1 noname -0.3892 2 O2 3.0397 -6.3460 3.9618 O.3 1 noname -0.3930 3 C1 -1.6626 0.2746 2.5991 C.3 1 noname 0.0020 4 C2 -0.4216 -0.0686 3.5142 C.3 1 noname -0.0298 5 C3 -0.3371 -1.6026 3.7953 C.3 1 noname -0.0348 6 C4 -0.1375 -2.3510 2.4146 C.3 1 noname -0.0351 7 C5 -1.6802 1.8525 2.7016 C.3 1 noname 0.0705 8 C6 -0.2014 -3.9302 2.6129 C.3 1 noname -0.0352 9 C7 -1.4146 -0.3736 1.1888 C.3 1 noname -0.0443 10 C8 -0.5195 0.9021 4.7092 C.3 1 noname -0.0468 11 C9 -1.0679 -1.8910 1.2312 C.3 1 noname -0.0492 12 C10 -0.0081 -4.4413 4.1181 C.3 1 noname -0.0358 13 C11 0.8120 -2.0203 4.7592 C.3 1 noname -0.0496 14 C12 -1.0980 2.1896 4.0983 C.3 1 noname -0.0233 15 C13 -3.0562 -0.3080 3.0767 C.3 1 noname -0.0474 16 C14 0.7744 -3.5204 5.1109 C.3 1 noname -0.0498 17 C15 0.6965 -4.6398 1.5325 C.3 1 noname -0.0474 18 C16 -0.8337 2.6705 1.6903 C.3 1 noname -0.0264 19 C17 0.6677 -5.8453 4.2817 C.3 1 noname -0.0239 20 C18 2.0308 -5.1559 2.1066 C.3 1 noname -0.0267 21 C19 1.8189 -6.1666 3.2591 C.3 1 noname 0.0544 22 C20 -4.1487 0.1102 2.0905 C.3 1 noname -0.0647 23 C21 -1.4435 2.5416 0.2930 C.3 1 noname -0.0626 24 H1 0.5203 0.2037 3.0084 H 1 noname 0.0312 25 H2 -1.2707 -1.9354 4.2698 H 1 noname 0.0308 26 H3 0.8700 -2.0619 2.0853 H 1 noname 0.0308 27 H4 -1.2040 -4.2761 2.3333 H 1 noname 0.0308 28 H5 -2.2902 -0.2184 0.5586 H 1 noname 0.0273 29 H6 -0.5365 0.1249 0.7782 H 1 noname 0.0273 30 H7 -1.2179 0.5033 5.4449 H 1 noname 0.0271 31 H8 0.4363 1.0601 5.2088 H 1 noname 0.0271 32 H9 -1.9889 -2.4738 1.2455 H 1 noname 0.0270 33 H10 -0.6028 -2.1730 0.2867 H 1 noname 0.0270 34 H11 -1.0107 -4.5668 4.5553 H 1 noname 0.0306 35 H12 0.7510 -1.4309 5.6742 H 1 noname 0.0270 36 H13 1.7477 -1.7787 4.2549 H 1 noname 0.0270 37 H14 -1.8918 2.5716 4.7402 H 1 noname 0.0296 38 H15 -0.3294 2.9514 3.9674 H 1 noname 0.0296 39 H16 -3.2925 0.0811 4.0671 H 1 noname 0.0270 40 H17 -3.0006 -1.3958 3.1174 H 1 noname 0.0270 41 H18 0.3743 -3.6479 6.1168 H 1 noname 0.0269 42 H19 1.8160 -3.8407 5.1345 H 1 noname 0.0269 43 H20 0.1456 -5.4702 1.0909 H 1 noname 0.0270 44 H21 0.8878 -3.9320 0.7260 H 1 noname 0.0270 45 H22 -0.8254 3.7191 1.9878 H 1 noname 0.0293 46 H23 0.1870 2.2883 1.6779 H 1 noname 0.0293 47 H24 -0.0937 -6.6234 4.2280 H 1 noname 0.0296 48 H25 1.0573 -5.9363 5.2956 H 1 noname 0.0296 49 H26 2.6102 -5.6266 1.3124 H 1 noname 0.0293 50 H27 2.5541 -4.2911 2.5144 H 1 noname 0.0293 51 H28 1.5555 -7.1309 2.8244 H 1 noname 0.0600 52 H29 -2.8862 3.4317 2.6838 H 1 noname 0.2108 53 H30 -5.1076 -0.2906 2.4190 H 1 noname 0.0231 54 H31 -4.2043 1.1981 2.0497 H 1 noname 0.0231 55 H32 -3.9124 -0.2788 1.1001 H 1 noname 0.0231 56 H33 -0.8490 3.1162 -0.4173 H 1 noname 0.0231 57 H34 -2.4642 2.9239 0.3053 H 1 noname 0.0231 58 H35 -1.4518 1.4931 -0.0046 H 1 noname 0.0231 59 H36 2.9468 -7.0896 4.5933 H 1 noname 0.2104 @BOND 1 7 1 1 2 1 52 1 3 21 2 1 4 2 59 1 5 3 4 1 6 3 7 1 7 3 9 1 8 3 15 1 9 4 5 1 10 4 10 1 11 4 24 1 12 5 6 1 13 5 13 1 14 5 25 1 15 6 8 1 16 6 11 1 17 6 26 1 18 7 14 1 19 7 18 1 20 8 12 1 21 8 17 1 22 8 27 1 23 9 11 1 24 9 28 1 25 9 29 1 26 10 14 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 16 1 32 12 19 1 33 12 34 1 34 13 16 1 35 13 35 1 36 13 36 1 37 14 37 1 38 14 38 1 39 15 22 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 17 20 1 45 17 43 1 46 17 44 1 47 18 23 1 48 18 45 1 49 18 46 1 50 19 21 1 51 19 47 1 52 19 48 1 53 20 21 1 54 20 49 1 55 20 50 1 56 21 51 1 57 22 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 23 58 1 @SUBSTRUCTURE 1 noname 1