@MOLECULE 102093875 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2032 -0.7967 -1.0986 O.3 1 noname -0.3819 2 O2 2.2587 -2.5738 0.3760 O.3 1 noname -0.3900 3 O3 -1.3191 -1.7498 -2.4476 O.2 1 noname -0.2864 4 O4 -2.9802 3.7006 -0.0836 O.2 1 noname -0.2982 5 C1 -0.9932 0.4081 0.3476 C.3 1 noname -0.0160 6 C2 -2.3308 1.3500 0.1861 C.3 1 noname 0.0358 7 C3 -1.2590 -1.0909 -0.1536 C.3 1 noname 0.0274 8 C4 -2.8047 1.2439 -1.3967 C.3 1 noname 0.0096 9 C5 0.0498 0.3928 1.5663 C.3 1 noname -0.0370 10 C6 -3.0779 -0.2759 -1.8344 C.3 1 noname 0.1243 11 C7 -0.0872 -2.1498 0.0040 C.3 1 noname -0.0142 12 C8 1.3190 -1.5204 0.1261 C.3 1 noname 0.0631 13 C9 1.2891 -0.6071 1.3807 C.3 1 noname -0.0215 14 C10 -1.8556 -1.0905 -1.5279 C.2 1 noname 0.1580 15 C11 -2.0319 2.2012 -2.4621 C.3 1 noname -0.0375 16 C12 -3.4336 0.8302 1.2065 C.3 1 noname -0.0520 17 C13 -2.3923 2.8324 0.5931 C.2 1 noname 0.1351 18 C14 0.7851 1.7215 1.9792 C.3 1 noname -0.0621 19 C15 -3.6123 -0.5901 -3.2933 C.3 1 noname -0.0286 20 C16 -0.4829 2.0359 -2.6883 C.3 1 noname -0.0531 21 C17 1.8385 -0.8230 -1.1803 C.3 1 noname -0.0360 22 C18 -2.6743 2.4614 -3.8804 C.3 1 noname -0.0621 23 C19 -2.0948 3.5163 1.8680 C.3 1 noname -0.0051 24 C20 0.4370 2.9415 -1.8314 C.3 1 noname -0.0651 25 H1 -0.3611 0.8668 -0.3584 H 1 noname 0.0323 26 H2 -2.0415 -1.5204 0.4707 H 1 noname 0.0388 27 H3 -3.8205 1.6618 -1.3978 H 1 noname 0.0349 28 H4 -0.5178 0.0534 2.4365 H 1 noname 0.0304 29 H5 -0.2670 -2.7387 0.9150 H 1 noname 0.0303 30 H6 -0.0516 -2.9003 -0.7927 H 1 noname 0.0303 31 H7 1.3550 -1.2382 2.2800 H 1 noname 0.0298 32 H8 2.2581 -0.0936 1.3501 H 1 noname 0.0298 33 H9 -2.1477 3.2209 -2.1193 H 1 noname 0.0304 34 H10 -4.3837 1.3460 1.0924 H 1 noname 0.0241 35 H11 -3.6885 -0.2158 1.1493 H 1 noname 0.0241 36 H12 -3.1458 0.9811 2.2554 H 1 noname 0.0241 37 H13 1.4733 1.5242 2.8059 H 1 noname 0.0233 38 H14 0.1555 2.5178 2.3558 H 1 noname 0.0233 39 H15 1.3672 2.0956 1.1354 H 1 noname 0.0233 40 H16 -2.8573 -0.4404 -4.0663 H 1 noname 0.0264 41 H17 -4.4940 -0.0034 -3.5315 H 1 noname 0.0264 42 H18 -3.8997 -1.6408 -3.3751 H 1 noname 0.0264 43 H19 -0.1594 2.2705 -3.7047 H 1 noname 0.0266 44 H20 -0.2686 0.9915 -2.5649 H 1 noname 0.0266 45 H21 1.2030 -0.0133 -1.4747 H 1 noname 0.0259 46 H22 1.8893 -1.5234 -2.0163 H 1 noname 0.0259 47 H23 2.8271 -0.3872 -1.0312 H 1 noname 0.0259 48 H24 -2.1765 3.3049 -4.3835 H 1 noname 0.0233 49 H25 -3.7324 2.7222 -3.8145 H 1 noname 0.0233 50 H26 -2.5573 1.6211 -4.5614 H 1 noname 0.0233 51 H27 -3.8544 -1.3167 -0.3390 H 1 noname 0.2114 52 H28 2.2383 -3.2128 -0.3667 H 1 noname 0.2108 53 H29 -2.9233 3.3695 2.5610 H 1 noname 0.0310 54 H30 -1.9583 4.5821 1.6854 H 1 noname 0.0310 55 H31 -1.1833 3.1017 2.2986 H 1 noname 0.0310 56 H32 1.4791 2.7364 -2.0764 H 1 noname 0.0230 57 H33 0.2138 3.9877 -2.0406 H 1 noname 0.0230 58 H34 0.2652 2.7376 -0.7745 H 1 noname 0.0230 @BOND 1 10 1 1 2 1 51 1 3 12 2 1 4 2 52 1 5 3 14 2 6 4 17 2 7 5 6 1 8 5 7 1 9 5 9 1 10 5 25 1 11 6 8 1 12 6 16 1 13 6 17 1 14 7 11 1 15 7 14 1 16 7 26 1 17 8 10 1 18 8 15 1 19 8 27 1 20 9 13 1 21 9 18 1 22 9 28 1 23 10 14 1 24 10 19 1 25 11 12 1 26 11 29 1 27 11 30 1 28 12 13 1 29 12 21 1 30 13 31 1 31 13 32 1 32 15 20 1 33 15 22 1 34 15 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 23 1 39 18 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 24 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 23 53 1 55 23 54 1 56 23 55 1 57 24 56 1 58 24 57 1 59 24 58 1 @SUBSTRUCTURE 1 noname 1