@MOLECULE 71315758 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 0.8931 1.8855 -1.8623 O.2 1 noname -0.2962 2 O2 -2.2807 5.3691 0.5183 O.3 1 noname -0.2409 3 O3 -4.5463 5.6536 0.4113 O.3 1 noname -0.3328 4 O4 -0.8684 7.7684 0.1647 O.3 1 noname -0.2645 5 O5 -2.8617 5.2986 -2.8024 O.3 1 noname -0.3849 6 O6 -5.0353 3.4898 -3.0758 O.3 1 noname -0.3873 7 O7 -7.1049 4.0142 -0.9299 O.3 1 noname -0.3869 8 O8 -3.9417 3.8185 2.5936 O.3 1 noname -0.2098 9 O9 -3.9621 2.3379 0.9492 O.2 1 noname -0.2442 10 N1 7.0566 2.0845 -3.9592 N.3 1 noname -0.2990 11 C1 5.0329 3.5389 -2.4174 C.3 1 noname -0.0383 12 C2 3.6780 2.9822 -1.9146 C.3 1 noname -0.0399 13 C3 2.4237 3.5884 -2.5746 C.3 1 noname 0.0266 14 C4 6.1919 2.7652 -1.6889 C.3 1 noname -0.0375 15 C5 5.0424 3.5738 -3.9728 C.3 1 noname -0.0375 16 C6 6.4457 3.3687 -4.4449 C.3 1 noname -0.0012 17 C7 6.8178 1.6560 -2.5603 C.3 1 noname -0.0012 18 C8 2.3951 5.1195 -2.4244 C.3 1 noname -0.0169 19 C9 1.2354 3.0892 -1.8930 C.2 1 noname 0.0959 20 C10 1.2430 5.3366 -1.5834 C.2 1 noname -0.0111 21 C11 0.5965 4.1375 -1.2791 C.2 1 noname -0.0163 22 C12 8.5242 2.1178 -4.1313 C.3 1 noname 0.0234 23 C13 0.7882 6.5643 -1.1073 C.2 1 noname -0.0034 24 C14 -0.5397 4.1303 -0.4787 C.2 1 noname 0.0243 25 C15 -1.0679 5.3651 -0.0746 C.2 1 noname 0.0408 26 C16 -3.4634 4.6896 -1.6605 C.3 1 noname 0.1338 27 C17 -3.3555 5.6373 -0.4133 C.3 1 noname 0.1929 28 C18 -4.9433 4.3894 -1.9733 C.3 1 noname 0.1139 29 C19 -0.3788 6.5884 -0.3146 C.2 1 noname 0.0487 30 C20 8.9490 2.1209 -5.5536 C.2 1 noname -0.0487 31 C21 -5.7088 3.8023 -0.7608 C.3 1 noname 0.1186 32 C22 -5.2240 4.3822 0.6114 C.3 1 noname 0.1743 33 C23 10.2959 2.3478 -5.9258 C.2 1 noname -0.0531 34 C24 7.9957 1.9070 -6.5883 C.2 1 noname -0.0531 35 C25 -4.3759 3.4381 1.3828 C.2 1 noname 0.1515 36 C26 10.6273 2.4246 -7.2846 C.2 1 noname -0.0595 37 C27 8.2843 2.1683 -7.9364 C.2 1 noname -0.0595 38 C28 9.6242 2.3711 -8.2858 C.2 1 noname -0.0613 39 C29 -0.3314 8.0414 1.4673 C.3 1 noname 0.0424 40 H1 5.1335 4.5914 -2.1190 H 1 noname 0.0304 41 H2 3.6758 1.9023 -2.0910 H 1 noname 0.0277 42 H3 3.6602 3.1734 -0.8424 H 1 noname 0.0277 43 H4 2.3476 3.3685 -3.6351 H 1 noname 0.0390 44 H5 4.4085 2.8021 -4.4430 H 1 noname 0.0282 45 H6 4.7598 4.5681 -4.3576 H 1 noname 0.0282 46 H7 5.8490 2.3128 -0.7636 H 1 noname 0.0282 47 H8 6.9778 3.4715 -1.4274 H 1 noname 0.0282 48 H9 6.3621 3.4095 -5.5292 H 1 noname 0.0430 49 H10 7.0654 4.1846 -4.0729 H 1 noname 0.0430 50 H11 6.1694 0.7799 -2.5544 H 1 noname 0.0430 51 H12 7.7572 1.3483 -2.1009 H 1 noname 0.0430 52 H13 2.2249 5.5771 -3.3990 H 1 noname 0.0323 53 H14 3.2749 5.5578 -1.9533 H 1 noname 0.0323 54 H15 8.9290 2.9966 -3.6293 H 1 noname 0.0481 55 H16 9.0022 1.2748 -3.6325 H 1 noname 0.0481 56 H17 1.2756 7.4423 -1.3199 H 1 noname 0.0654 57 H18 -0.9983 3.2486 -0.2370 H 1 noname 0.0658 58 H19 -2.9466 3.7437 -1.4974 H 1 noname 0.0682 59 H20 -3.2568 6.6596 -0.7971 H 1 noname 0.0956 60 H21 -5.4168 5.3326 -2.2488 H 1 noname 0.0658 61 H22 -5.6100 2.7198 -0.8047 H 1 noname 0.0662 62 H23 -6.0978 4.6074 1.2343 H 1 noname 0.0743 63 H24 11.0390 2.4028 -5.2034 H 1 noname 0.0626 64 H25 7.0425 1.6061 -6.3949 H 1 noname 0.0626 65 H26 -1.9158 5.4762 -2.6176 H 1 noname 0.2108 66 H27 -5.9781 3.3042 -3.2682 H 1 noname 0.2106 67 H28 -7.4055 3.5709 -1.7506 H 1 noname 0.2107 68 H29 11.6054 2.4992 -7.5676 H 1 noname 0.0622 69 H30 7.5174 2.1622 -8.6183 H 1 noname 0.0622 70 H31 9.8557 2.4070 -9.2816 H 1 noname 0.0622 71 H32 -0.7322 8.9860 1.8349 H 1 noname 0.0535 72 H33 -0.6091 7.2386 2.1503 H 1 noname 0.0535 73 H34 0.7549 8.1068 1.4061 H 1 noname 0.0535 74 H35 -3.1961 3.3184 2.9750 H 1 noname 0.2214 @BOND 1 1 19 2 2 2 25 1 3 27 2 1 4 3 27 1 5 3 32 1 6 4 29 1 7 4 39 1 8 26 5 1 9 5 65 1 10 28 6 1 11 6 66 1 12 31 7 1 13 7 67 1 14 8 35 1 15 8 74 1 16 9 35 2 17 10 16 1 18 10 17 1 19 10 22 1 20 11 12 1 21 11 14 1 22 11 15 1 23 11 40 1 24 12 13 1 25 12 41 1 26 12 42 1 27 13 18 1 28 13 19 1 29 13 43 1 30 14 17 1 31 14 46 1 32 14 47 1 33 15 16 1 34 15 44 1 35 15 45 1 36 16 48 1 37 16 49 1 38 17 50 1 39 17 51 1 40 18 20 1 41 18 52 1 42 18 53 1 43 19 21 1 44 20 21 1 45 20 23 2 46 21 24 2 47 22 30 1 48 22 54 1 49 22 55 1 50 23 29 1 51 23 56 1 52 24 25 1 53 24 57 1 54 25 29 2 55 26 27 1 56 26 28 1 57 26 58 1 58 27 59 1 59 28 31 1 60 28 60 1 61 30 33 2 62 30 34 1 63 31 32 1 64 31 61 1 65 32 35 1 66 32 62 1 67 33 36 1 68 33 63 1 69 34 37 2 70 34 64 1 71 36 38 2 72 36 68 1 73 37 38 1 74 37 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1