@MOLECULE 76971685 74 73 1 SMALL USER_CHARGES @ATOM 1 O1 5.4262 -2.4591 0.7605 O.2 1 noname -0.2968 2 O2 6.1208 5.2615 -1.5879 O.3 1 noname -0.3949 3 O3 9.3775 0.3042 -3.5063 O.3 1 noname -0.2148 4 O4 9.2867 2.2764 -2.4225 O.2 1 noname -0.2507 5 N1 7.1945 1.7886 -0.9770 N.3 1 noname -0.2904 6 N2 5.1994 -0.2942 1.3034 N.3 1 noname -0.0796 7 C1 0.3986 0.6494 2.2724 C.3 1 noname -0.0533 8 C2 1.0733 -0.6605 1.8602 C.3 1 noname -0.0528 9 C3 -1.1028 0.4154 2.4514 C.3 1 noname -0.0530 10 C4 2.5747 -0.4265 1.6812 C.3 1 noname -0.0450 11 C5 -1.7775 1.7253 2.8635 C.3 1 noname -0.0498 12 C6 3.2494 -1.7364 1.2690 C.3 1 noname 0.0212 13 C7 -3.2788 1.4913 3.0425 C.3 1 noname -0.0350 14 C8 6.0092 1.3631 -0.2345 C.3 1 noname 0.0119 15 C9 6.3425 0.1163 0.5873 C.3 1 noname 0.0155 16 C10 4.6821 -1.5131 1.0982 C.2 1 noname 0.0375 17 C11 6.8759 2.9800 -1.7622 C.3 1 noname 0.0221 18 C12 -3.9095 2.7156 3.4278 C.2 1 noname -0.0870 19 C13 7.6204 0.7143 -1.8724 C.3 1 noname 0.0850 20 C14 -7.4829 -1.5694 1.8042 C.3 1 noname -0.0498 21 C15 -7.3953 -2.9186 2.5205 C.3 1 noname -0.0532 22 C16 -7.7571 -0.4655 2.8275 C.3 1 noname -0.0350 23 C17 -5.2220 2.7494 3.6401 C.2 1 noname -0.0859 24 C18 6.4302 4.1043 -0.8252 C.3 1 noname 0.0559 25 C19 -6.0025 1.5616 3.4832 C.3 1 noname -0.0169 26 C20 -7.1212 -4.0225 1.4972 C.3 1 noname -0.0561 27 C21 -7.8390 0.7954 2.1580 C.2 1 noname -0.0870 28 C22 -6.9935 1.7722 2.4740 C.2 1 noname -0.0859 29 C23 8.8041 1.1393 -2.6139 C.2 1 noname 0.1422 30 C24 -7.0336 -5.3716 2.2135 C.3 1 noname -0.0654 31 H1 0.5597 1.4002 1.4987 H 1 noname 0.0266 32 H2 0.8265 0.9985 3.2121 H 1 noname 0.0266 33 H3 0.6454 -1.0096 0.9204 H 1 noname 0.0267 34 H4 0.9123 -1.4113 2.6338 H 1 noname 0.0267 35 H5 -1.5307 0.0663 1.5116 H 1 noname 0.0267 36 H6 -1.2638 -0.3354 3.2250 H 1 noname 0.0267 37 H7 2.7357 0.3243 0.9076 H 1 noname 0.0271 38 H8 3.0026 -0.0775 2.6209 H 1 noname 0.0271 39 H9 -1.6164 2.4761 2.0899 H 1 noname 0.0270 40 H10 -1.3496 2.0744 3.8033 H 1 noname 0.0270 41 H11 2.8215 -2.0855 0.3292 H 1 noname 0.0361 42 H12 3.0884 -2.4872 2.0426 H 1 noname 0.0361 43 H13 -3.7067 1.1422 2.1028 H 1 noname 0.0309 44 H14 -3.4399 0.7405 3.8162 H 1 noname 0.0309 45 H15 5.2055 1.1330 -0.9339 H 1 noname 0.0444 46 H16 5.6916 2.1640 0.4331 H 1 noname 0.0444 47 H17 6.6601 -0.6847 -0.0803 H 1 noname 0.0446 48 H18 7.1462 0.3464 1.2868 H 1 noname 0.0446 49 H19 4.7874 0.3059 1.9446 H 1 noname 0.1310 50 H20 6.0723 2.7499 -2.4617 H 1 noname 0.0454 51 H21 7.7597 3.2973 -2.3158 H 1 noname 0.0454 52 H22 -3.3691 3.5379 3.5364 H 1 noname 0.0572 53 H23 6.8167 0.4842 -2.5719 H 1 noname 0.0538 54 H24 7.8579 -0.1739 -1.2869 H 1 noname 0.0538 55 H25 -8.2921 -1.5974 1.0744 H 1 noname 0.0270 56 H26 -6.5409 -1.3667 1.2947 H 1 noname 0.0270 57 H27 -8.3373 -3.1212 3.0300 H 1 noname 0.0266 58 H28 -6.5862 -2.8906 3.2503 H 1 noname 0.0266 59 H29 -8.6991 -0.6682 3.3371 H 1 noname 0.0309 60 H30 -6.9479 -0.4376 3.5573 H 1 noname 0.0309 61 H31 5.5465 3.7870 -0.2716 H 1 noname 0.0576 62 H32 7.2339 4.3344 -0.1257 H 1 noname 0.0576 63 H33 -5.6585 3.5970 3.9069 H 1 noname 0.0575 64 H34 -7.9303 -4.0504 0.7674 H 1 noname 0.0264 65 H35 -6.1792 -3.8198 0.9877 H 1 noname 0.0264 66 H36 -6.4910 1.3204 4.4273 H 1 noname 0.0353 67 H37 -5.3537 0.7367 3.1888 H 1 noname 0.0353 68 H38 -8.5250 0.9412 1.4593 H 1 noname 0.0572 69 H39 -7.0502 2.6452 2.0105 H 1 noname 0.0575 70 H40 -6.8383 -6.1580 1.4845 H 1 noname 0.0230 71 H41 -7.9756 -5.5743 2.7230 H 1 noname 0.0230 72 H42 -6.2244 -5.3436 2.9433 H 1 noname 0.0230 73 H43 5.8353 5.9816 -0.9876 H 1 noname 0.2100 74 H44 9.8453 0.6675 -4.2870 H 1 noname 0.2213 @BOND 1 1 16 2 2 2 24 1 3 2 73 1 4 3 29 1 5 3 74 1 6 4 29 2 7 5 14 1 8 5 17 1 9 5 19 1 10 6 15 1 11 6 16 1 12 6 49 1 13 7 8 1 14 7 9 1 15 7 31 1 16 7 32 1 17 8 10 1 18 8 33 1 19 8 34 1 20 9 11 1 21 9 35 1 22 9 36 1 23 10 12 1 24 10 37 1 25 10 38 1 26 11 13 1 27 11 39 1 28 11 40 1 29 12 16 1 30 12 41 1 31 12 42 1 32 13 18 1 33 13 43 1 34 13 44 1 35 14 15 1 36 14 45 1 37 14 46 1 38 15 47 1 39 15 48 1 40 17 24 1 41 17 50 1 42 17 51 1 43 18 23 2 44 18 52 1 45 19 29 1 46 19 53 1 47 19 54 1 48 20 21 1 49 20 22 1 50 20 55 1 51 20 56 1 52 21 26 1 53 21 57 1 54 21 58 1 55 22 27 1 56 22 59 1 57 22 60 1 58 23 25 1 59 23 63 1 60 24 61 1 61 24 62 1 62 25 28 1 63 25 66 1 64 25 67 1 65 26 30 1 66 26 64 1 67 26 65 1 68 27 28 2 69 27 68 1 70 28 69 1 71 30 70 1 72 30 71 1 73 30 72 1 @SUBSTRUCTURE 1 noname 1