@MOLECULE 91667686 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -6.3274 -6.0494 -2.4643 O.3 1 noname -0.3874 2 O2 -3.5705 -5.7048 -2.0098 O.3 1 noname -0.3933 3 O3 -7.9101 -0.3824 -1.0394 O.2 1 noname -0.2950 4 O4 -7.4463 2.5692 2.2458 O.3 1 noname -0.2138 5 O5 -5.5031 3.4713 1.5510 O.2 1 noname -0.2493 6 N1 -6.4407 0.4630 0.6693 N.3 1 noname -0.0701 7 C1 -5.8169 -4.3698 -0.8139 C.3 1 noname -0.0104 8 C2 -7.2992 -4.3626 -0.3281 C.3 1 noname -0.0469 9 C3 -4.9173 -3.1220 -0.5724 C.3 1 noname -0.0469 10 C4 -6.9561 -1.9395 0.6208 C.3 1 noname 0.0327 11 C5 -5.7670 -4.7559 -2.2935 C.3 1 noname 0.0878 12 C6 -7.8979 -2.9585 -0.1098 C.3 1 noname -0.0418 13 C7 -5.4071 -2.2411 0.6010 C.3 1 noname -0.0418 14 C8 -4.3131 -4.7630 -2.7700 C.3 1 noname 0.0720 15 C9 -6.5672 -3.7412 -3.1126 C.3 1 noname -0.0335 16 C10 -7.1870 -0.5777 -0.0386 C.2 1 noname 0.0424 17 C11 -6.4477 1.7876 0.0750 C.3 1 noname 0.1039 18 C12 -5.2133 1.9733 -0.8557 C.3 1 noname -0.0024 19 C13 -6.4404 2.6688 1.3510 C.2 1 noname 0.1442 20 C14 -5.2045 3.2778 -1.5280 C.2 1 noname -0.0540 21 C15 -4.4993 4.3459 -0.8721 C.2 1 noname -0.0566 22 C16 -5.9633 3.4901 -2.7335 C.2 1 noname -0.0566 23 C17 -4.6131 5.6701 -1.3980 C.2 1 noname -0.0604 24 C18 -6.0677 4.8198 -3.2524 C.2 1 noname -0.0604 25 C19 -5.4060 5.8845 -2.5651 C.2 1 noname -0.0616 26 H1 -5.3634 -5.1989 -0.2707 H 1 noname 0.0333 27 H2 -4.8741 -2.5237 -1.4825 H 1 noname 0.0271 28 H3 -3.8870 -3.4330 -0.4002 H 1 noname 0.0271 29 H4 -7.9165 -4.9147 -1.0368 H 1 noname 0.0271 30 H5 -7.2957 -4.8422 0.6508 H 1 noname 0.0271 31 H6 -7.3063 -1.8395 1.6462 H 1 noname 0.0397 32 H7 -5.1140 -2.6987 1.5458 H 1 noname 0.0274 33 H8 -4.8607 -1.2981 0.5907 H 1 noname 0.0274 34 H9 -8.8356 -3.0447 0.4393 H 1 noname 0.0274 35 H10 -8.0628 -2.5482 -1.1060 H 1 noname 0.0274 36 H11 -4.2776 -5.0381 -3.8241 H 1 noname 0.0593 37 H12 -3.8830 -3.7701 -2.6389 H 1 noname 0.0593 38 H13 -6.1370 -2.7483 -2.9815 H 1 noname 0.0260 39 H14 -7.6030 -3.7361 -2.7732 H 1 noname 0.0260 40 H15 -6.5317 -4.0163 -4.1667 H 1 noname 0.0260 41 H16 -6.2955 -6.2967 -3.4121 H 1 noname 0.2109 42 H17 -5.9653 0.2773 1.4942 H 1 noname 0.1318 43 H18 -7.3696 1.9991 -0.4706 H 1 noname 0.0581 44 H19 -2.6392 -5.7093 -2.3150 H 1 noname 0.2101 45 H20 -5.1987 1.1796 -1.6026 H 1 noname 0.0337 46 H21 -4.3493 1.8871 -0.1966 H 1 noname 0.0337 47 H22 -3.9285 4.1618 -0.0471 H 1 noname 0.0625 48 H23 -6.4167 2.7091 -3.2076 H 1 noname 0.0625 49 H24 -7.7055 3.3486 2.7804 H 1 noname 0.2213 50 H25 -4.1351 6.4497 -0.9461 H 1 noname 0.0622 51 H26 -6.6057 5.0049 -4.0989 H 1 noname 0.0622 52 H27 -5.5043 6.8346 -2.9230 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 41 1 3 2 14 1 4 2 44 1 5 3 16 2 6 4 19 1 7 4 49 1 8 5 19 2 9 6 16 1 10 17 6 1 11 6 42 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 26 1 16 8 12 1 17 8 29 1 18 8 30 1 19 9 13 1 20 9 27 1 21 9 28 1 22 10 12 1 23 10 13 1 24 10 16 1 25 10 31 1 26 11 14 1 27 11 15 1 28 12 34 1 29 12 35 1 30 13 32 1 31 13 33 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 15 40 1 37 17 18 1 38 17 19 1 39 17 43 1 40 18 20 1 41 18 45 1 42 18 46 1 43 20 21 2 44 20 22 1 45 21 23 1 46 21 47 1 47 22 24 2 48 22 48 1 49 23 25 2 50 23 50 1 51 24 25 1 52 24 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1