@MOLECULE 69259387 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4600 -5.7053 -3.9970 O.3 1 noname -0.3895 2 O2 0.4879 3.7386 1.0915 O.3 1 noname -0.3889 3 C1 -1.4611 -3.8920 -2.7500 C.3 1 noname -0.0008 4 C2 -1.8994 -3.3649 -1.3741 C.3 1 noname -0.0300 5 C3 -0.9400 -2.2954 -0.7281 C.3 1 noname -0.0340 6 C4 -0.8975 -1.0806 -1.7396 C.3 1 noname -0.0291 7 C5 -2.7652 -4.5938 -3.1676 C.3 1 noname 0.0677 8 C6 -0.3185 0.2789 -1.0958 C.3 1 noname -0.0083 9 C7 -1.1221 -2.7357 -3.7425 C.3 1 noname -0.0445 10 C8 -0.2778 -1.5653 -3.1182 C.3 1 noname -0.0487 11 C9 -2.5645 -4.5296 -0.6510 C.3 1 noname -0.0468 12 C10 -3.3733 -5.0950 -1.8374 C.3 1 noname -0.0236 13 C11 -1.4220 -1.8993 0.7061 C.3 1 noname -0.0461 14 C12 -0.8215 0.5469 0.3601 C.2 1 noname -0.0622 15 C13 -0.2840 -4.8541 -2.5778 C.3 1 noname -0.0566 16 C14 -1.8681 -0.4361 0.9368 C.3 1 noname -0.0311 17 C15 -0.6871 1.5612 -1.8766 C.3 1 noname -0.0411 18 C16 -3.7097 -3.5715 -3.8030 C.3 1 noname -0.0355 19 C17 1.2130 0.3615 -0.9521 C.3 1 noname -0.0556 20 C18 -0.5638 2.9674 -1.0369 C.3 1 noname -0.0225 21 C19 -0.3694 1.5753 1.0720 C.2 1 noname -0.0596 22 C20 -0.5540 2.9109 0.5955 C.3 1 noname 0.0725 23 H1 -2.7582 -2.7424 -1.6251 H 1 noname 0.0312 24 H2 0.0802 -2.6721 -0.5801 H 1 noname 0.0309 25 H3 -1.9518 -0.8333 -1.9439 H 1 noname 0.0314 26 H4 -2.0448 -2.3346 -4.1618 H 1 noname 0.0273 27 H5 -0.5951 -3.1421 -4.6057 H 1 noname 0.0273 28 H6 -0.2451 -0.7286 -3.8160 H 1 noname 0.0270 29 H7 0.7409 -1.8951 -2.9144 H 1 noname 0.0270 30 H8 -3.2491 -4.1447 0.1048 H 1 noname 0.0271 31 H9 -1.8201 -5.2426 -0.2965 H 1 noname 0.0271 32 H10 -4.4086 -4.7622 -1.7629 H 1 noname 0.0296 33 H11 -3.3365 -6.1826 -1.7736 H 1 noname 0.0296 34 H12 -2.2164 -2.5754 1.0222 H 1 noname 0.0273 35 H13 -0.5436 -2.0251 1.3391 H 1 noname 0.0273 36 H14 0.0260 -5.2273 -3.5538 H 1 noname 0.0237 37 H15 -0.5877 -5.6908 -1.9486 H 1 noname 0.0237 38 H16 0.5482 -4.3297 -2.1081 H 1 noname 0.0237 39 H17 -2.8298 -0.2687 0.4518 H 1 noname 0.0313 40 H18 -2.0711 -0.2206 1.9858 H 1 noname 0.0313 41 H19 -1.6960 1.4649 -2.2778 H 1 noname 0.0276 42 H20 -0.0624 1.6251 -2.7675 H 1 noname 0.0276 43 H21 -3.8888 -2.7570 -3.1011 H 1 noname 0.0260 44 H22 -4.6557 -4.0542 -4.0484 H 1 noname 0.0260 45 H23 -3.2575 -3.1749 -4.7121 H 1 noname 0.0260 46 H24 1.4852 1.3190 -0.5081 H 1 noname 0.0239 47 H25 1.5620 -0.4484 -0.3114 H 1 noname 0.0239 48 H26 1.6755 0.2722 -1.9350 H 1 noname 0.0239 49 H27 -1.3364 3.6595 -1.3718 H 1 noname 0.0296 50 H28 0.4209 3.3537 -1.2999 H 1 noname 0.0296 51 H29 0.0949 1.4162 1.9318 H 1 noname 0.0602 52 H30 -3.2906 -6.1523 -4.2630 H 1 noname 0.2108 53 H31 -1.5373 3.2383 0.9331 H 1 noname 0.0645 54 H32 0.3398 4.6616 0.7975 H 1 noname 0.2108 @BOND 1 7 1 1 2 1 52 1 3 22 2 1 4 2 54 1 5 3 4 1 6 3 7 1 7 3 9 1 8 3 15 1 9 4 5 1 10 4 11 1 11 4 23 1 12 5 6 1 13 5 13 1 14 5 24 1 15 6 8 1 16 6 10 1 17 6 25 1 18 7 12 1 19 7 18 1 20 8 14 1 21 8 17 1 22 8 19 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 12 1 29 11 30 1 30 11 31 1 31 12 32 1 32 12 33 1 33 13 16 1 34 13 34 1 35 13 35 1 36 14 16 1 37 14 21 2 38 15 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 20 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 22 1 53 20 49 1 54 20 50 1 55 21 22 1 56 21 51 1 57 22 53 1 @SUBSTRUCTURE 1 noname 1