@MOLECULE 71587098 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0594 -0.2933 3.5992 O.3 1 noname -0.3896 2 O2 -4.6436 -5.4015 6.5192 O.3 1 noname -0.3924 3 O3 -4.3791 -3.7815 0.2517 O.3 1 noname -0.2734 4 O4 -3.2144 -3.1038 -4.2054 O.3 1 noname -0.1494 5 O5 -2.5384 -2.7852 -6.3221 O.2 1 noname -0.2570 6 C1 -5.2646 -3.4865 3.0797 C.3 1 noname -0.0212 7 C2 -5.7941 -3.0752 4.5374 C.3 1 noname -0.0278 8 C3 -6.6040 -4.2705 5.3038 C.3 1 noname -0.0060 9 C4 -4.5771 -2.2663 2.2461 C.3 1 noname 0.0170 10 C5 -4.2264 -4.6664 3.3255 C.3 1 noname -0.0446 11 C6 -5.0367 -0.7940 2.6825 C.3 1 noname 0.0676 12 C7 -6.5961 -1.7152 4.5553 C.3 1 noname -0.0466 13 C8 -5.6029 -5.5188 5.4399 C.3 1 noname 0.0595 14 C9 -6.4481 -0.7626 3.3584 C.3 1 noname -0.0237 15 C10 -4.7364 -5.8807 4.1777 C.3 1 noname -0.0259 16 C11 -6.4627 -4.0661 2.2461 C.3 1 noname -0.0589 17 C12 -4.7125 -2.4393 0.7009 C.3 1 noname 0.0594 18 C13 -7.0374 -3.8311 6.7575 C.3 1 noname -0.0572 19 C14 -8.0247 -4.7314 4.6738 C.3 1 noname -0.0572 20 C15 -5.0363 0.3618 1.6039 C.3 1 noname -0.0357 21 C16 -4.8017 -3.9120 -1.0260 C.2 1 noname 0.0108 22 C17 -3.8529 -3.4965 -1.9573 C.2 1 noname 0.0132 23 C18 -6.0970 -4.2951 -1.4347 C.2 1 noname -0.0302 24 C19 -4.1662 -3.4894 -3.3100 C.2 1 noname 0.0246 25 C20 -6.4156 -4.2960 -2.7974 C.2 1 noname -0.0295 26 C21 -5.4484 -3.9075 -3.7415 C.2 1 noname -0.0147 27 C22 -5.6963 -3.9432 -5.1190 C.2 1 noname 0.0022 28 C23 -3.4491 -3.1343 -5.5441 C.2 1 noname 0.1110 29 C24 -4.6984 -3.5607 -6.0247 C.2 1 noname 0.0660 30 H1 -4.8722 -2.8404 5.1337 H 1 noname 0.0315 31 H2 -3.4931 -2.3185 2.4280 H 1 noname 0.0361 32 H3 -3.9059 -5.0866 2.3673 H 1 noname 0.0273 33 H4 -3.3054 -4.3086 3.8076 H 1 noname 0.0273 34 H5 -7.6686 -1.8685 4.5996 H 1 noname 0.0271 35 H6 -6.3670 -1.1751 5.4826 H 1 noname 0.0271 36 H7 -6.2069 -6.4114 5.6546 H 1 noname 0.0605 37 H8 -7.2355 -1.0106 2.6220 H 1 noname 0.0296 38 H9 -6.6713 0.2285 3.7723 H 1 noname 0.0296 39 H10 -5.2922 -6.5863 3.5370 H 1 noname 0.0293 40 H11 -3.8465 -6.4510 4.5091 H 1 noname 0.0293 41 H12 -6.3392 -4.2530 1.2285 H 1 noname 0.0236 42 H13 -7.3440 -3.4071 2.2687 H 1 noname 0.0236 43 H14 -6.6042 -5.1231 2.4248 H 1 noname 0.0236 44 H15 -5.7642 -2.2057 0.4595 H 1 noname 0.0576 45 H16 -4.0858 -1.6937 0.1960 H 1 noname 0.0576 46 H17 -8.5523 -5.4595 5.2857 H 1 noname 0.0237 47 H18 -8.6533 -3.8789 4.3667 H 1 noname 0.0237 48 H19 -7.9745 -5.3457 3.7803 H 1 noname 0.0237 49 H20 -7.5736 -4.6487 7.2395 H 1 noname 0.0237 50 H21 -7.6867 -2.9579 6.6948 H 1 noname 0.0237 51 H22 -6.1511 -3.5836 7.3417 H 1 noname 0.0237 52 H23 -5.7502 0.1233 0.8155 H 1 noname 0.0260 53 H24 -5.3194 1.3015 2.0782 H 1 noname 0.0260 54 H25 -4.0391 0.4576 1.1743 H 1 noname 0.0260 55 H26 -4.0118 -0.8830 4.3804 H 1 noname 0.2108 56 H27 -4.0900 -4.6050 6.3790 H 1 noname 0.2104 57 H28 -2.9520 -3.1547 -1.6235 H 1 noname 0.0678 58 H29 -6.8485 -4.5413 -0.7872 H 1 noname 0.0650 59 H30 -7.3483 -4.5980 -3.0879 H 1 noname 0.0630 60 H31 -6.6032 -4.2530 -5.4618 H 1 noname 0.0632 61 H32 -4.8893 -3.5948 -7.0217 H 1 noname 0.0686 @BOND 1 11 1 1 2 1 55 1 3 13 2 1 4 2 56 1 5 3 17 1 6 3 21 1 7 4 24 1 8 4 28 1 9 5 28 2 10 6 7 1 11 6 9 1 12 6 10 1 13 6 16 1 14 7 8 1 15 7 12 1 16 7 30 1 17 8 13 1 18 8 18 1 19 8 19 1 20 9 11 1 21 9 17 1 22 9 31 1 23 10 15 1 24 10 32 1 25 10 33 1 26 11 14 1 27 11 20 1 28 12 14 1 29 12 34 1 30 12 35 1 31 13 15 1 32 13 36 1 33 14 37 1 34 14 38 1 35 15 39 1 36 15 40 1 37 16 41 1 38 16 42 1 39 16 43 1 40 17 44 1 41 17 45 1 42 18 49 1 43 18 50 1 44 18 51 1 45 19 46 1 46 19 47 1 47 19 48 1 48 20 52 1 49 20 53 1 50 20 54 1 51 21 22 2 52 21 23 1 53 22 24 1 54 22 57 1 55 23 25 2 56 23 58 1 57 24 26 2 58 25 26 1 59 25 59 1 60 26 27 1 61 27 29 2 62 27 60 1 63 28 29 1 64 29 61 1 @SUBSTRUCTURE 1 noname 1