@MOLECULE DB01436 73 75 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7924 2.3025 -7.2915 O.3 1 noname -0.3882 2 C1 -3.2913 2.4582 -5.9720 C.3 1 noname 0.0813 3 C2 -3.4189 1.1258 -5.2146 C.2 1 noname -0.0501 4 C3 -4.1365 3.5274 -5.2186 C.3 1 noname 0.0038 5 C4 -2.9565 1.1830 -3.8017 C.2 1 noname -0.0448 6 C5 -3.9004 0.0193 -5.7738 C.2 1 noname -0.0693 7 C6 -3.8244 3.6157 -3.6759 C.3 1 noname 0.0609 8 C7 -2.2981 0.1546 -3.2333 C.2 1 noname -0.0538 9 C8 -3.2330 2.3447 -2.9529 C.3 1 noname -0.0012 10 O2 -2.9872 4.7350 -3.4257 O.3 1 noname -0.3925 11 C9 -2.1377 -0.9914 -3.9264 C.2 1 noname -0.0614 12 C10 -1.5158 -2.1728 -3.9122 C.2 1 noname -0.0647 13 C11 -1.7369 -3.1741 -4.9848 C.3 1 noname -0.0143 14 C12 -0.6126 -2.6376 -2.8567 C.3 1 noname -0.0314 15 C13 -2.3109 -4.5432 -4.4957 C.3 1 noname -0.0229 16 C14 -2.3660 -2.9315 -6.3664 C.3 1 noname -0.0458 17 C15 -1.0396 -4.0048 -2.2405 C.3 1 noname -0.0490 18 C16 -2.1441 -5.3457 -5.8331 C.3 1 noname -0.0328 19 C17 -1.3721 -5.0685 -3.3528 C.3 1 noname -0.0467 20 C18 -3.7720 -4.4887 -3.9366 C.3 1 noname -0.0588 21 C19 -2.4158 -4.3520 -6.9842 C.3 1 noname -0.0490 22 C20 -2.8644 -6.7059 -6.0771 C.3 1 noname -0.0409 23 C21 -2.5015 -7.2332 -7.4668 C.3 1 noname -0.0504 24 C22 -2.4206 -7.7155 -5.0166 C.3 1 noname -0.0622 25 C23 -3.2087 -8.5686 -7.7064 C.3 1 noname -0.0528 26 C24 -2.8457 -9.0958 -9.0960 C.3 1 noname -0.0509 27 C25 -3.5529 -10.4313 -9.3356 C.3 1 noname -0.0471 28 C26 -3.1899 -10.9585 -10.7253 C.3 1 noname -0.0628 29 C27 -3.1091 -11.4409 -8.2751 C.3 1 noname -0.0628 30 H1 -3.8700 1.3677 -7.4961 H 1 noname 0.2109 31 H2 -2.2509 2.7539 -6.1071 H 1 noname 0.0652 32 H3 -3.8398 4.4870 -5.6418 H 1 noname 0.0323 33 H4 -5.1708 3.1929 -5.2985 H 1 noname 0.0323 34 H5 -4.9633 -0.0574 -6.0029 H 1 noname 0.0541 35 H6 -3.2322 -0.8108 -6.0029 H 1 noname 0.0541 36 H7 -4.7780 3.8207 -3.1894 H 1 noname 0.0604 37 H8 -1.8993 0.2488 -2.2232 H 1 noname 0.0625 38 H9 -4.0010 1.9877 -2.2667 H 1 noname 0.0342 39 H10 -2.2514 2.6277 -2.5728 H 1 noname 0.0342 40 H11 -2.8940 4.8595 -2.4783 H 1 noname 0.2104 41 H12 -2.7328 -0.9458 -4.8385 H 1 noname 0.0622 42 H13 -0.6732 -3.0384 -5.1802 H 1 noname 0.0354 43 H14 0.3426 -2.7954 -3.3576 H 1 noname 0.0312 44 H15 -0.6977 -1.8895 -2.0685 H 1 noname 0.0312 45 H16 -3.3898 -2.5895 -6.2147 H 1 noname 0.0273 46 H17 -1.6712 -2.3292 -6.9516 H 1 noname 0.0273 47 H18 -0.1679 -4.3803 -1.7046 H 1 noname 0.0270 48 H19 -1.9700 -3.8174 -1.7043 H 1 noname 0.0270 49 H20 -1.1249 -5.7289 -5.7824 H 1 noname 0.0311 50 H21 -1.9333 -5.8564 -2.8505 H 1 noname 0.0272 51 H22 -0.4223 -5.2988 -3.8354 H 1 noname 0.0272 52 H23 -3.7443 -4.4898 -2.8469 H 1 noname 0.0236 53 H24 -4.2614 -3.5799 -4.2868 H 1 noname 0.0236 54 H25 -4.3277 -5.3586 -4.2868 H 1 noname 0.0236 55 H26 -3.4363 -4.5234 -7.3266 H 1 noname 0.0270 56 H27 -1.5850 -4.4324 -7.6852 H 1 noname 0.0270 57 H28 -3.9456 -6.5809 -6.0168 H 1 noname 0.0303 58 H29 -2.9110 -6.5263 -8.1884 H 1 noname 0.0269 59 H30 -1.4316 -7.4414 -7.4548 H 1 noname 0.0269 60 H31 -2.6019 -7.3032 -4.0241 H 1 noname 0.0233 61 H32 -2.9866 -8.6395 -5.1352 H 1 noname 0.0233 62 H33 -1.3572 -7.9232 -5.1352 H 1 noname 0.0233 63 H34 -2.7991 -9.2755 -6.9848 H 1 noname 0.0267 64 H35 -4.2785 -8.3604 -7.7184 H 1 noname 0.0267 65 H36 -3.2553 -8.3890 -9.8176 H 1 noname 0.0269 66 H37 -1.7758 -9.3041 -9.0840 H 1 noname 0.0269 67 H38 -4.6315 -10.2878 -9.2718 H 1 noname 0.0297 68 H39 -3.1932 -12.0484 -10.7126 H 1 noname 0.0233 69 H40 -3.9201 -10.6013 -11.4515 H 1 noname 0.0233 70 H41 -2.1979 -10.6013 -11.0017 H 1 noname 0.0233 71 H42 -3.2903 -11.0285 -7.2825 H 1 noname 0.0233 72 H43 -3.6751 -12.3648 -8.3937 H 1 noname 0.0233 73 H44 -2.0456 -11.6485 -8.3937 H 1 noname 0.0233 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 7 10 1 10 7 9 1 11 8 11 1 12 11 12 2 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 15 20 1 21 16 21 1 22 17 19 1 23 18 22 1 24 18 21 1 25 22 23 1 26 22 24 1 27 23 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 27 29 1 32 1 30 1 33 2 31 1 34 4 32 1 35 4 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 16 45 1 48 16 46 1 49 17 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 19 51 1 54 20 52 1 55 20 53 1 56 20 54 1 57 21 55 1 58 21 56 1 59 22 57 1 60 23 58 1 61 23 59 1 62 24 60 1 63 24 61 1 64 24 62 1 65 25 63 1 66 25 64 1 67 26 65 1 68 26 66 1 69 27 67 1 70 28 68 1 71 28 69 1 72 28 70 1 73 29 71 1 74 29 72 1 75 29 73 1 @SUBSTRUCTURE 1 noname 1