@MOLECULE 72941508 112 111 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6599 2.9594 0.4408 O.2 1 noname -0.2968 2 O2 2.1864 -2.4374 -1.0649 O.2 1 noname -0.2968 3 N1 -2.1327 1.3664 0.0370 N.3 1 noname -0.0796 4 N2 0.6592 -0.8444 -0.6611 N.3 1 noname -0.0796 5 C1 -0.2075 6.3894 2.4831 C.3 1 noname -0.0533 6 C2 0.8493 7.4850 2.3290 C.3 1 noname -0.0530 7 C3 -0.3091 5.5920 1.1813 C.3 1 noname -0.0528 8 C4 7.6241 11.5685 3.2880 C.3 1 noname -0.0533 9 C5 6.1537 11.7020 2.8866 C.3 1 noname -0.0530 10 C6 0.9509 8.2824 3.6308 C.3 1 noname -0.0498 11 C7 8.5129 11.9320 2.0969 C.3 1 noname -0.0533 12 C8 5.2649 11.3386 4.0777 C.3 1 noname -0.0498 13 C9 -0.2642 -6.1460 1.7804 C.3 1 noname -0.0533 14 C10 -1.3660 4.4965 1.3355 C.3 1 noname -0.0450 15 C11 -0.6635 -5.2093 0.6384 C.3 1 noname -0.0528 16 C12 -1.3211 -7.2415 1.9345 C.3 1 noname -0.0530 17 C13 2.0078 9.3779 3.4766 C.3 1 noname -0.0350 18 C14 9.9833 11.7985 2.4983 C.3 1 noname -0.0535 19 C15 3.7945 11.4721 3.6763 C.3 1 noname -0.0350 20 C16 0.3934 -4.1138 0.4842 C.3 1 noname -0.0450 21 C17 -0.9218 -8.1782 3.0765 C.3 1 noname -0.0498 22 C18 -1.4676 3.6991 0.0337 C.3 1 noname 0.0212 23 C19 2.1028 10.1232 4.6933 C.2 1 noname -0.0885 24 C20 10.8721 12.1620 1.3072 C.3 1 noname -0.0561 25 C21 -0.0059 -3.1771 -0.6578 C.3 1 noname 0.0212 26 C22 2.9638 11.1324 4.7896 C.2 1 noname -0.0885 27 C23 -1.9787 -9.2738 3.2307 C.3 1 noname -0.0350 28 C24 -2.4761 2.6537 0.1808 C.2 1 noname 0.0375 29 C25 1.0026 -2.1317 -0.8049 C.2 1 noname 0.0375 30 C26 12.3425 12.0285 1.7086 C.3 1 noname -0.0654 31 C27 -0.7973 1.0216 -0.2563 C.3 1 noname 0.0157 32 C28 -0.6762 -0.4996 -0.3678 C.3 1 noname 0.0157 33 C29 -1.6055 -10.1492 4.2980 C.2 1 noname -0.0870 34 C30 -2.3822 -11.1818 4.6135 C.2 1 noname -0.0859 35 C31 -3.5903 -11.4166 3.8854 C.3 1 noname -0.0169 36 C32 -7.0463 -10.7234 2.3395 C.3 1 noname -0.0498 37 C33 -7.2728 -10.9993 0.8517 C.3 1 noname -0.0532 38 C34 -6.1489 -11.8132 2.9294 C.3 1 noname -0.0350 39 C35 -4.7042 -11.3642 4.7806 C.2 1 noname -0.0859 40 C36 -8.1702 -9.9095 0.2618 C.3 1 noname -0.0561 41 C37 -5.9371 -11.5553 4.3199 C.2 1 noname -0.0870 42 C38 -8.3968 -10.1854 -1.2260 C.3 1 noname -0.0654 43 H1 -1.1725 6.8444 2.7068 H 1 noname 0.0266 44 H2 0.0769 5.7221 3.2967 H 1 noname 0.0266 45 H3 0.5649 8.1523 1.5154 H 1 noname 0.0267 46 H4 1.8143 7.0301 2.1053 H 1 noname 0.0267 47 H5 -0.5936 6.2593 0.3678 H 1 noname 0.0267 48 H6 0.6558 5.1371 0.9576 H 1 noname 0.0267 49 H7 7.8259 10.5414 3.5919 H 1 noname 0.0266 50 H8 7.8365 12.2416 4.1186 H 1 noname 0.0266 51 H9 5.9413 11.0289 2.0560 H 1 noname 0.0267 52 H10 5.9519 12.7292 2.5827 H 1 noname 0.0267 53 H11 -0.0140 8.7373 3.8545 H 1 noname 0.0270 54 H12 1.2354 7.6151 4.4444 H 1 noname 0.0270 55 H13 8.3005 11.2589 1.2663 H 1 noname 0.0266 56 H14 8.3111 12.9591 1.7930 H 1 noname 0.0266 57 H15 5.4667 10.3114 4.3816 H 1 noname 0.0270 58 H16 5.4773 12.0117 4.9083 H 1 noname 0.0270 59 H17 -0.1918 -5.5779 2.7078 H 1 noname 0.0266 60 H18 0.7007 -6.6009 1.5567 H 1 noname 0.0266 61 H19 -2.3309 4.9514 1.5592 H 1 noname 0.0271 62 H20 -1.0816 3.8292 2.1491 H 1 noname 0.0271 63 H21 -1.6284 -4.7544 0.8621 H 1 noname 0.0267 64 H22 -0.7359 -5.7774 -0.2891 H 1 noname 0.0267 65 H23 -2.2860 -6.7866 2.1582 H 1 noname 0.0267 66 H24 -1.3935 -7.8096 1.0071 H 1 noname 0.0267 67 H25 1.7234 10.0453 2.6630 H 1 noname 0.0309 68 H26 2.9727 8.9230 3.2529 H 1 noname 0.0309 69 H27 10.1852 10.7714 2.8022 H 1 noname 0.0266 70 H28 10.1957 12.4716 3.3289 H 1 noname 0.0266 71 H29 3.5821 10.7990 2.8457 H 1 noname 0.0309 72 H30 3.5927 12.4992 3.3724 H 1 noname 0.0309 73 H31 0.4658 -3.5457 1.4116 H 1 noname 0.0271 74 H32 1.3583 -4.5687 0.2605 H 1 noname 0.0271 75 H33 -0.8494 -7.6101 4.0039 H 1 noname 0.0270 76 H34 0.0431 -8.6331 2.8528 H 1 noname 0.0270 77 H35 -1.7520 4.3664 -0.7799 H 1 noname 0.0361 78 H36 -0.5027 3.2442 -0.1900 H 1 noname 0.0361 79 H37 1.5276 9.8881 5.4641 H 1 noname 0.0572 80 H38 10.6597 11.4889 0.4765 H 1 noname 0.0264 81 H39 10.6703 13.1891 1.0032 H 1 noname 0.0264 82 H40 -0.9708 -2.7222 -0.4341 H 1 noname 0.0361 83 H41 -0.0783 -3.7452 -1.5852 H 1 noname 0.0361 84 H42 3.0295 11.6483 5.6319 H 1 noname 0.0572 85 H43 -2.9436 -8.8188 3.4544 H 1 noname 0.0309 86 H44 -2.0511 -9.8418 2.3032 H 1 noname 0.0309 87 H45 12.9757 12.2874 0.8600 H 1 noname 0.0230 88 H46 12.5444 11.0013 2.0125 H 1 noname 0.0230 89 H47 12.5549 12.7016 2.5392 H 1 noname 0.0230 90 H48 -0.5028 1.4797 -1.2004 H 1 noname 0.0446 91 H49 -0.1459 1.3805 0.5406 H 1 noname 0.0446 92 H50 -1.3275 -0.8585 -1.1647 H 1 noname 0.0446 93 H51 -0.9707 -0.9577 0.5763 H 1 noname 0.0446 94 H52 -2.8027 0.6719 0.1348 H 1 noname 0.1310 95 H53 -0.7691 -9.9867 4.8021 H 1 noname 0.0572 96 H54 1.3292 -0.1499 -0.7589 H 1 noname 0.1310 97 H55 -2.1238 -11.7879 5.3525 H 1 noname 0.0575 98 H56 -3.7056 -10.6523 3.1168 H 1 noname 0.0353 99 H57 -3.5468 -12.3997 3.4166 H 1 noname 0.0353 100 H58 -8.0047 -10.7214 2.8587 H 1 noname 0.0270 101 H59 -6.5658 -9.7525 2.4599 H 1 noname 0.0270 102 H60 -7.7533 -11.9702 0.7313 H 1 noname 0.0266 103 H61 -6.3144 -11.0013 0.3325 H 1 noname 0.0266 104 H62 -6.6294 -12.7841 2.8090 H 1 noname 0.0309 105 H63 -5.1905 -11.8152 2.4102 H 1 noname 0.0309 106 H64 -9.1286 -9.9075 0.7810 H 1 noname 0.0264 107 H65 -7.6897 -8.9386 0.3822 H 1 noname 0.0264 108 H66 -4.5576 -11.1857 5.7433 H 1 noname 0.0575 109 H67 -6.7083 -11.5191 4.9397 H 1 noname 0.0572 110 H68 -9.0361 -9.4090 -1.6462 H 1 noname 0.0230 111 H69 -8.8772 -11.1563 -1.3464 H 1 noname 0.0230 112 H70 -7.4384 -10.1874 -1.7452 H 1 noname 0.0230 @BOND 1 1 28 2 2 2 29 2 3 3 28 1 4 3 31 1 5 3 94 1 6 4 29 1 7 4 32 1 8 4 96 1 9 5 6 1 10 5 7 1 11 5 43 1 12 5 44 1 13 6 10 1 14 6 45 1 15 6 46 1 16 7 14 1 17 7 47 1 18 7 48 1 19 8 9 1 20 8 11 1 21 8 49 1 22 8 50 1 23 9 12 1 24 9 51 1 25 9 52 1 26 10 17 1 27 10 53 1 28 10 54 1 29 11 18 1 30 11 55 1 31 11 56 1 32 12 19 1 33 12 57 1 34 12 58 1 35 13 15 1 36 13 16 1 37 13 59 1 38 13 60 1 39 14 22 1 40 14 61 1 41 14 62 1 42 15 20 1 43 15 63 1 44 15 64 1 45 16 21 1 46 16 65 1 47 16 66 1 48 17 23 1 49 17 67 1 50 17 68 1 51 18 24 1 52 18 69 1 53 18 70 1 54 19 26 1 55 19 71 1 56 19 72 1 57 20 25 1 58 20 73 1 59 20 74 1 60 21 27 1 61 21 75 1 62 21 76 1 63 22 28 1 64 22 77 1 65 22 78 1 66 23 26 2 67 23 79 1 68 24 30 1 69 24 80 1 70 24 81 1 71 25 29 1 72 25 82 1 73 25 83 1 74 26 84 1 75 27 33 1 76 27 85 1 77 27 86 1 78 30 87 1 79 30 88 1 80 30 89 1 81 31 32 1 82 31 90 1 83 31 91 1 84 32 92 1 85 32 93 1 86 33 34 2 87 33 95 1 88 34 35 1 89 34 97 1 90 35 39 1 91 35 98 1 92 35 99 1 93 36 37 1 94 36 38 1 95 36 100 1 96 36 101 1 97 37 40 1 98 37 102 1 99 37 103 1 100 38 41 1 101 38 104 1 102 38 105 1 103 39 41 2 104 39 108 1 105 40 42 1 106 40 106 1 107 40 107 1 108 41 109 1 109 42 110 1 110 42 111 1 111 42 112 1 @SUBSTRUCTURE 1 noname 1