@MOLECULE 90473341 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8223 -0.8749 2.7671 O.3 1 noname -0.3924 2 O2 4.4357 -5.1692 -0.6104 O.3 1 noname -0.3930 3 O3 -4.8181 6.1532 2.2788 O.3 1 noname -0.2189 4 O4 -5.3240 4.4078 0.9735 O.2 1 noname -0.2559 5 C1 0.1411 0.5387 0.9162 C.3 1 noname -0.0003 6 C2 0.0582 -0.4444 -0.3227 C.3 1 noname -0.0301 7 C3 1.4626 -1.0839 -0.6391 C.3 1 noname -0.0344 8 C4 2.1285 -1.7323 0.6302 C.3 1 noname -0.0301 9 C5 3.7342 -1.5343 0.5686 C.3 1 noname -0.0263 10 C6 -1.2301 1.2895 0.8385 C.3 1 noname -0.0306 11 C7 0.3856 -0.3365 2.2033 C.3 1 noname 0.0603 12 C8 1.3946 -1.5287 2.0285 C.3 1 noname -0.0228 13 C9 4.2712 -1.9434 -0.9073 C.3 1 noname -0.0332 14 C10 -0.5850 0.4177 -1.4386 C.3 1 noname -0.0492 15 C11 1.7073 -2.0497 -1.8515 C.3 1 noname -0.0496 16 C12 -1.5061 1.4074 -0.6989 C.3 1 noname -0.0493 17 C13 3.2299 -2.4386 -1.9884 C.3 1 noname -0.0495 18 C14 4.4048 -2.3671 1.7565 C.3 1 noname -0.0448 19 C15 1.2528 1.6351 0.8646 C.3 1 noname -0.0566 20 C16 -1.3440 2.6698 1.6003 C.3 1 noname -0.0403 21 C17 5.4810 -2.9224 -0.7605 C.3 1 noname -0.0236 22 C18 4.2358 -0.0592 0.8119 C.3 1 noname -0.0591 23 C19 4.3552 -3.8743 1.4418 C.3 1 noname -0.0264 24 C20 5.1285 -4.1678 0.1315 C.3 1 noname 0.0544 25 C21 -2.7619 3.2356 1.3892 C.3 1 noname -0.0411 26 C22 -1.0799 2.5292 3.1271 C.3 1 noname -0.0622 27 C23 -3.0481 4.6888 1.7801 C.3 1 noname 0.0337 28 C24 -4.4659 5.0397 1.6190 C.2 1 noname 0.1348 29 H1 -0.6488 -1.2661 -0.0936 H 1 noname 0.0312 30 H2 2.0241 -0.2184 -0.9633 H 1 noname 0.0309 31 H3 1.9466 -2.8094 0.4662 H 1 noname 0.0312 32 H4 -1.9975 0.5954 1.2284 H 1 noname 0.0312 33 H5 0.7870 0.3037 3.0017 H 1 noname 0.0606 34 H6 0.8776 -2.4684 2.3012 H 1 noname 0.0296 35 H7 2.1113 -1.3981 2.8287 H 1 noname 0.0296 36 H8 4.7295 -1.0900 -1.4394 H 1 noname 0.0309 37 H9 -1.1596 -0.1875 -2.1435 H 1 noname 0.0270 38 H10 0.1739 0.9656 -2.0077 H 1 noname 0.0270 39 H11 1.1203 -2.9744 -1.7390 H 1 noname 0.0270 40 H12 1.3898 -1.5788 -2.7832 H 1 noname 0.0270 41 H13 -2.5569 1.1719 -0.8911 H 1 noname 0.0270 42 H14 -1.3238 2.4158 -1.0856 H 1 noname 0.0270 43 H15 3.2671 -3.5230 -2.0470 H 1 noname 0.0270 44 H16 3.5932 -2.0817 -2.9625 H 1 noname 0.0270 45 H17 4.0414 -2.1804 2.7733 H 1 noname 0.0273 46 H18 5.4578 -2.1220 1.8668 H 1 noname 0.0273 47 H19 1.3153 2.2877 1.7313 H 1 noname 0.0237 48 H20 1.2955 2.2051 -0.0549 H 1 noname 0.0237 49 H21 2.1225 1.1054 0.9332 H 1 noname 0.0237 50 H22 -0.6462 3.3994 1.1616 H 1 noname 0.0303 51 H23 5.8629 -3.2141 -1.7403 H 1 noname 0.0296 52 H24 6.3091 -2.3675 -0.3005 H 1 noname 0.0296 53 H25 5.3169 0.0423 0.9001 H 1 noname 0.0236 54 H26 3.9045 0.6022 -0.0048 H 1 noname 0.0236 55 H27 3.8188 0.2846 1.7586 H 1 noname 0.0236 56 H28 3.3174 -4.1879 1.3292 H 1 noname 0.0293 57 H29 4.7974 -4.4569 2.2499 H 1 noname 0.0293 58 H30 6.0515 -4.6130 0.4872 H 1 noname 0.0600 59 H31 -1.2666 -1.4443 2.1047 H 1 noname 0.2104 60 H32 -3.4896 2.5805 1.8681 H 1 noname 0.0275 61 H33 -2.9714 3.1958 0.3202 H 1 noname 0.0275 62 H34 -1.1704 3.5057 3.6029 H 1 noname 0.0233 63 H35 -1.8092 1.8448 3.5605 H 1 noname 0.0233 64 H36 -0.0750 2.1386 3.2876 H 1 noname 0.0233 65 H37 -2.7486 4.8523 2.8153 H 1 noname 0.0372 66 H38 -2.4182 5.3894 1.2319 H 1 noname 0.0372 67 H39 4.9974 -5.4718 -1.3543 H 1 noname 0.2104 68 H40 -5.7553 6.4110 2.2622 H 1 noname 0.2213 @BOND 1 11 1 1 2 1 59 1 3 24 2 1 4 2 67 1 5 3 28 1 6 3 68 1 7 4 28 2 8 5 6 1 9 5 10 1 10 5 11 1 11 5 19 1 12 6 7 1 13 6 14 1 14 6 29 1 15 7 8 1 16 7 15 1 17 7 30 1 18 8 9 1 19 8 12 1 20 8 31 1 21 9 13 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 20 1 26 10 32 1 27 11 12 1 28 11 33 1 29 12 34 1 30 12 35 1 31 13 17 1 32 13 21 1 33 13 36 1 34 14 16 1 35 14 37 1 36 14 38 1 37 15 17 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 18 23 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 50 20 25 1 51 20 26 1 52 20 50 1 53 21 24 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 24 1 60 23 56 1 61 23 57 1 62 24 58 1 63 25 27 1 64 25 60 1 65 25 61 1 66 26 62 1 67 26 63 1 68 26 64 1 69 27 28 1 70 27 65 1 71 27 66 1 @SUBSTRUCTURE 1 noname 1