@MOLECULE 21067 89 94 1 SMALL USER_CHARGES @ATOM 1 O1 3.4968 2.2707 -2.4014 O.2 1 noname -0.2567 2 C1 4.3936 1.8898 -1.6183 C.2 1 noname 0.1066 3 O2 4.8361 0.5299 -1.5028 O.3 1 noname -0.2022 4 C2 5.1095 2.7652 -0.7205 C.2 1 noname 0.0668 5 C3 6.1899 0.4988 -1.9784 C.3 1 noname 0.1011 6 C4 4.2061 3.4545 -0.0263 C.2 1 noname -0.0805 7 C5 6.6002 2.6725 -0.8048 C.3 1 noname 0.0695 8 C6 7.1851 1.1747 -0.9204 C.3 1 noname 0.0354 9 C7 6.3987 -0.8367 -2.7323 C.3 1 noname 0.0741 10 N1 3.9946 4.3690 0.9094 N.3 1 noname -0.1529 11 C8 7.3690 3.4951 0.2605 C.2 1 noname 0.1807 12 C9 7.3365 0.5331 0.4521 C.2 1 noname 0.0030 13 C10 8.5797 1.2771 -1.6197 C.3 1 noname -0.0521 14 O3 5.4927 -0.9111 -3.8232 O.3 1 noname -0.3818 15 C11 4.9820 5.0260 1.7531 C.3 1 noname 0.0040 16 C12 2.5805 4.6061 1.0048 C.3 1 noname 0.0040 17 O4 7.9063 4.6048 0.0551 O.2 1 noname -0.2689 18 C13 7.3763 2.7498 1.6082 C.2 1 noname 0.1418 19 C14 7.2971 1.2826 1.6165 C.2 1 noname 0.0646 20 C15 7.6891 -0.8998 0.6308 C.3 1 noname 0.0903 21 C16 5.6843 -2.1363 -4.5149 C.3 1 noname 0.0357 22 C17 4.4246 6.1190 2.7092 C.3 1 noname -0.0242 23 C18 2.1958 6.0953 1.2094 C.3 1 noname -0.0242 24 O5 7.4488 3.3854 2.6821 O.2 1 noname -0.2743 25 C19 7.1940 0.7133 2.9985 C.3 1 noname -0.0041 26 O6 7.8526 -1.7734 -0.4685 O.3 1 noname -0.2023 27 C20 6.9223 -1.5911 1.7792 C.3 1 noname -0.0136 28 C21 3.2292 6.9113 2.0714 C.3 1 noname 0.0121 29 C22 7.2127 -0.8521 3.1191 C.3 1 noname 0.0033 30 C23 5.9256 1.1612 3.7775 C.3 1 noname -0.0431 31 C24 9.0355 -2.3925 -0.6685 C.2 1 noname 0.1405 32 N2 3.6258 8.1532 1.3447 N.3 1 noname -0.3002 33 C25 6.0365 -1.2145 4.0737 C.3 1 noname 0.0602 34 C26 8.6100 -1.2740 3.6576 C.3 1 noname -0.0565 35 C27 5.5965 0.0652 4.7823 C.3 1 noname -0.0258 36 O7 9.1801 -3.1650 -1.6405 O.2 1 noname -0.2548 37 C28 10.1458 -2.1598 0.2505 C.3 1 noname 0.0221 38 C29 3.8716 9.3261 2.2615 C.3 1 noname -0.0015 39 C30 4.4961 8.0174 0.1045 C.3 1 noname -0.0015 40 O8 6.2729 -2.2152 5.0667 O.3 1 noname -0.3924 41 C31 4.9865 10.3407 1.8294 C.3 1 noname -0.0403 42 C32 5.9953 8.3549 0.3434 C.3 1 noname -0.0403 43 C33 6.1960 9.6962 1.0937 C.3 1 noname -0.0509 44 H1 6.3513 1.1752 -2.8177 H 1 noname 0.0643 45 H2 3.2223 3.1343 -0.3694 H 1 noname 0.0756 46 H3 6.7252 3.2038 -1.7483 H 1 noname 0.0450 47 H4 7.3908 -0.8222 -3.1836 H 1 noname 0.0594 48 H5 6.1145 -1.6520 -2.0671 H 1 noname 0.0594 49 H6 9.3622 1.3346 -0.8631 H 1 noname 0.0241 50 H7 8.7398 0.3965 -2.2418 H 1 noname 0.0241 51 H8 8.6094 2.1717 -2.2418 H 1 noname 0.0241 52 H9 5.3694 4.2251 2.3827 H 1 noname 0.0435 53 H10 5.6410 5.5317 1.0474 H 1 noname 0.0435 54 H11 2.1917 4.3033 0.0326 H 1 noname 0.0435 55 H12 2.2787 4.0687 1.9038 H 1 noname 0.0435 56 H13 8.7592 -0.7519 0.7758 H 1 noname 0.0658 57 H14 5.8106 -2.9444 -3.7944 H 1 noname 0.0529 58 H15 4.8153 -2.3400 -5.1407 H 1 noname 0.0529 59 H16 6.5739 -2.0651 -5.1407 H 1 noname 0.0529 60 H17 4.0166 5.5872 3.5688 H 1 noname 0.0296 61 H18 5.2316 6.8387 2.8465 H 1 noname 0.0296 62 H19 2.2143 6.5407 0.2147 H 1 noname 0.0296 63 H20 1.2690 6.0810 1.7830 H 1 noname 0.0296 64 H21 8.1134 1.1529 3.3852 H 1 noname 0.0360 65 H22 5.8609 -1.4601 1.5685 H 1 noname 0.0303 66 H23 7.3395 -2.5937 1.8733 H 1 noname 0.0303 67 H24 2.7054 7.2551 2.9633 H 1 noname 0.0468 68 H25 6.1894 2.0487 4.3525 H 1 noname 0.0274 69 H26 5.0995 1.1976 3.0672 H 1 noname 0.0274 70 H27 5.2706 -1.7196 3.4852 H 1 noname 0.0606 71 H28 8.5958 -1.2697 4.7475 H 1 noname 0.0237 72 H29 8.8494 -2.2759 3.3013 H 1 noname 0.0237 73 H30 9.3639 -0.5719 3.3013 H 1 noname 0.0237 74 H31 6.2353 0.2055 5.6543 H 1 noname 0.0293 75 H32 4.5134 0.0310 4.9000 H 1 noname 0.0293 76 H33 9.7891 -2.2346 1.2777 H 1 noname 0.0336 77 H34 10.9213 -2.9066 0.0799 H 1 noname 0.0336 78 H35 10.5561 -1.1645 0.0799 H 1 noname 0.0336 79 H36 2.9354 9.8840 2.2442 H 1 noname 0.0430 80 H37 4.2202 8.8751 3.1905 H 1 noname 0.0430 81 H38 4.4603 6.9604 -0.1593 H 1 noname 0.0430 82 H39 4.1228 8.7664 -0.5938 H 1 noname 0.0430 83 H40 6.1813 -1.8273 5.9401 H 1 noname 0.2104 84 H41 4.5200 11.0025 1.0998 H 1 noname 0.0279 85 H42 5.3919 10.7493 2.7550 H 1 noname 0.0279 86 H43 6.3785 7.5794 1.0065 H 1 noname 0.0279 87 H44 6.4355 8.4941 -0.6440 H 1 noname 0.0279 88 H45 6.4589 10.4106 0.3136 H 1 noname 0.0267 89 H46 6.9102 9.4647 1.8839 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 33 35 1 45 38 41 1 46 39 42 1 47 41 43 1 48 42 43 1 49 5 44 1 50 6 45 1 51 7 46 1 52 9 47 1 53 9 48 1 54 13 49 1 55 13 50 1 56 13 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 16 55 1 61 20 56 1 62 21 57 1 63 21 58 1 64 21 59 1 65 22 60 1 66 22 61 1 67 23 62 1 68 23 63 1 69 25 64 1 70 27 65 1 71 27 66 1 72 28 67 1 73 30 68 1 74 30 69 1 75 33 70 1 76 34 71 1 77 34 72 1 78 34 73 1 79 35 74 1 80 35 75 1 81 37 76 1 82 37 77 1 83 37 78 1 84 38 79 1 85 38 80 1 86 39 81 1 87 39 82 1 88 40 83 1 89 41 84 1 90 41 85 1 91 42 86 1 92 42 87 1 93 43 88 1 94 43 89 1 @SUBSTRUCTURE 1 noname 1