@MOLECULE 76968420 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -7.2354 -2.2891 2.7039 O.3 1 noname -0.2732 2 O2 -4.5478 -1.6350 3.2286 O.3 1 noname -0.3892 3 O3 2.1545 2.6680 -1.0203 O.3 1 noname -0.2673 4 O4 2.6185 1.5941 -3.4980 O.3 1 noname -0.2684 5 N1 -2.7334 -1.5605 1.0484 N.3 1 noname -0.3137 6 C1 -4.1402 -1.1931 0.8953 C.3 1 noname 0.0236 7 C2 -4.9819 -1.9609 1.9164 C.3 1 noname 0.0904 8 C3 -1.9291 -0.8268 0.0726 C.3 1 noname -0.0006 9 C4 -0.4569 -1.2112 0.2330 C.3 1 noname 0.0128 10 C5 0.3463 -0.4785 -0.7415 C.2 1 noname -0.0587 11 C6 -6.4541 -1.5764 1.7561 C.3 1 noname 0.0806 12 C7 0.8757 0.7638 -0.4123 C.2 1 noname -0.0242 13 C8 0.5817 -1.0233 -1.9984 C.2 1 noname -0.0650 14 C9 1.6404 1.4614 -1.3401 C.2 1 noname 0.0237 15 C10 1.3464 -0.3258 -2.9262 C.2 1 noname -0.0236 16 C11 1.8758 0.9166 -2.5970 C.2 1 noname 0.0178 17 C12 -8.5344 -1.9498 2.5624 C.2 1 noname -0.0028 18 C13 -9.4960 -2.5229 3.3864 C.2 1 noname -0.0365 19 C14 -10.8335 -2.1736 3.2408 C.2 1 noname -0.0499 20 C15 -8.9102 -1.0275 1.5928 C.2 1 noname -0.0399 21 C16 -11.2094 -1.2513 2.2712 C.2 1 noname -0.0778 22 C17 -10.2477 -0.6782 1.4472 C.2 1 noname -0.0544 23 C18 -11.8436 -2.7755 4.1062 C.3 1 noname -0.0004 24 C19 1.2289 3.6855 -1.3729 C.3 1 noname 0.0424 25 C20 3.9848 1.2373 -3.3493 C.3 1 noname 0.0424 26 H1 -4.4735 -1.4433 -0.1119 H 1 noname 0.0455 27 H2 -4.2561 -0.1220 1.0607 H 1 noname 0.0455 28 H3 -4.8661 -3.0320 1.7510 H 1 noname 0.0638 29 H4 -2.2624 -1.0770 -0.9345 H 1 noname 0.0431 30 H5 -2.0450 0.2443 0.2381 H 1 noname 0.0431 31 H6 -0.3410 -2.2823 0.0675 H 1 noname 0.0329 32 H7 -0.1236 -0.9610 1.2401 H 1 noname 0.0329 33 H8 -2.6248 -2.5648 0.8933 H 1 noname 0.1223 34 H9 -6.7874 -1.8266 0.7489 H 1 noname 0.0599 35 H10 -6.5700 -0.5053 1.9216 H 1 noname 0.0599 36 H11 0.7030 1.1636 0.5100 H 1 noname 0.0654 37 H12 0.1932 -1.9350 -2.2400 H 1 noname 0.0626 38 H13 -5.0869 -2.1268 3.8827 H 1 noname 0.2106 39 H14 1.5191 -0.7256 -3.8485 H 1 noname 0.0651 40 H15 -9.2202 -3.1997 4.0979 H 1 noname 0.0652 41 H16 -8.2045 -0.6070 0.9882 H 1 noname 0.0650 42 H17 -12.1908 -0.9949 2.1643 H 1 noname 0.0625 43 H18 -10.5235 -0.0014 0.7357 H 1 noname 0.0623 44 H19 -12.5693 -3.3146 3.4972 H 1 noname 0.0279 45 H20 -12.3520 -1.9933 4.6699 H 1 noname 0.0279 46 H21 -11.3637 -3.4681 4.7976 H 1 noname 0.0279 47 H22 1.6440 4.6597 -1.1148 H 1 noname 0.0535 48 H23 0.2963 3.5324 -0.8297 H 1 noname 0.0535 49 H24 1.0357 3.6453 -2.4449 H 1 noname 0.0535 50 H25 4.5845 1.7843 -4.0768 H 1 noname 0.0535 51 H26 4.1007 0.1662 -3.5147 H 1 noname 0.0535 52 H27 4.3181 1.4875 -2.3421 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 17 1 3 7 2 1 4 2 38 1 5 3 14 1 6 3 24 1 7 4 16 1 8 4 25 1 9 5 6 1 10 5 8 1 11 5 33 1 12 6 7 1 13 6 26 1 14 6 27 1 15 7 11 1 16 7 28 1 17 8 9 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 31 1 22 9 32 1 23 10 12 2 24 10 13 1 25 11 34 1 26 11 35 1 27 12 14 1 28 12 36 1 29 13 15 2 30 13 37 1 31 14 16 2 32 15 16 1 33 15 39 1 34 17 18 1 35 17 20 2 36 18 19 2 37 18 40 1 38 19 21 1 39 19 23 1 40 20 22 1 41 20 41 1 42 21 22 2 43 21 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 23 46 1 48 24 47 1 49 24 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1