@MOLECULE 76972492 82 85 1 SMALL USER_CHARGES @ATOM 1 O1 7.6054 0.0646 6.0916 O.2 1 noname -0.2880 2 O2 4.5840 2.5014 4.6412 O.2 1 noname -0.2884 3 O3 3.1412 0.0238 7.6624 O.3 1 noname -0.2138 4 O4 2.4915 2.0438 6.7963 O.2 1 noname -0.2493 5 O5 -0.8397 2.7072 5.0406 O.3 1 noname -0.2024 6 O6 -0.2161 1.0131 6.3159 O.2 1 noname -0.2478 7 N1 5.9756 1.1029 7.2660 N.3 1 noname -0.0528 8 N2 5.1464 0.5096 3.7714 N.3 1 noname -0.0538 9 N3 1.8906 2.0461 3.8974 N.3 1 noname -0.2949 10 C1 6.8321 -0.8672 2.8351 C.3 1 noname -0.0232 11 C2 5.5724 -0.0225 2.4796 C.3 1 noname 0.0209 12 C3 6.8907 1.6379 8.2793 C.3 1 noname 0.0209 13 C4 6.6130 3.1621 7.9941 C.3 1 noname -0.0232 14 C5 5.6394 -0.2602 4.9272 C.3 1 noname 0.0915 15 C6 6.4027 -1.4131 4.1977 C.3 1 noname -0.0242 16 C7 5.1655 3.2537 7.4493 C.3 1 noname -0.0231 17 C8 4.7167 1.7837 7.6172 C.3 1 noname 0.1034 18 C9 8.2078 -0.1131 2.9282 C.3 1 noname -0.0488 19 C10 5.9200 1.0020 1.3431 C.3 1 noname -0.0367 20 C11 8.3828 1.2089 8.4444 C.3 1 noname -0.0367 21 C12 6.3825 0.3439 6.1166 C.2 1 noname 0.0556 22 C13 7.5818 3.7863 6.9481 C.3 1 noname -0.0488 23 C14 8.0964 1.4317 2.7817 C.3 1 noname -0.0529 24 C15 7.1534 1.9051 1.6388 C.3 1 noname -0.0518 25 C16 9.3881 2.3540 8.2036 C.3 1 noname -0.0518 26 C17 9.0163 3.1769 6.9411 C.3 1 noname -0.0529 27 C18 4.2787 1.5833 3.8488 C.2 1 noname 0.0548 28 C19 3.3889 1.2812 7.2359 C.2 1 noname 0.1441 29 C20 3.0504 1.7464 3.0039 C.3 1 noname 0.0794 30 C21 3.1767 2.8823 1.9700 C.3 1 noname -0.0412 31 C22 0.7496 1.0795 4.0747 C.3 1 noname 0.0945 32 C23 1.0929 -0.4605 4.1593 C.3 1 noname -0.0284 33 C24 -0.1060 1.5767 5.1984 C.2 1 noname 0.1489 34 C25 2.1847 -1.0498 5.0600 C.3 1 noname -0.0541 35 C26 2.2307 -2.5683 4.8790 C.3 1 noname -0.0653 36 C27 -1.1320 3.5264 6.1630 C.3 1 noname 0.0536 37 C28 -0.5549 4.9253 5.9376 C.3 1 noname -0.0409 38 H1 6.9618 -1.6949 2.1319 H 1 noname 0.0319 39 H2 4.7903 -0.6820 2.0805 H 1 noname 0.0475 40 H3 6.5396 1.3532 9.2803 H 1 noname 0.0475 41 H4 6.6654 3.7368 8.9188 H 1 noname 0.0319 42 H5 4.8531 -0.8365 5.3830 H 1 noname 0.0569 43 H6 5.7313 -2.2598 4.0547 H 1 noname 0.0291 44 H7 7.2495 -1.7772 4.7794 H 1 noname 0.0291 45 H8 4.5710 3.8920 8.1029 H 1 noname 0.0291 46 H9 5.1715 3.5327 6.3956 H 1 noname 0.0291 47 H10 4.5093 1.7691 8.7130 H 1 noname 0.0580 48 H11 8.6911 -0.3544 3.8749 H 1 noname 0.0270 49 H12 8.7997 -0.4563 2.0797 H 1 noname 0.0270 50 H13 5.0513 1.6284 1.1404 H 1 noname 0.0283 51 H14 6.1763 0.4039 0.4687 H 1 noname 0.0283 52 H15 8.6012 0.3848 7.7653 H 1 noname 0.0283 53 H16 8.5729 0.9359 9.4824 H 1 noname 0.0283 54 H17 7.1459 3.7009 5.9528 H 1 noname 0.0270 55 H18 7.6451 4.8466 7.1929 H 1 noname 0.0270 56 H19 7.7671 1.8635 3.7268 H 1 noname 0.0267 57 H20 9.0898 1.8541 2.6305 H 1 noname 0.0267 58 H21 6.8186 2.9223 1.8419 H 1 noname 0.0267 59 H22 7.7225 1.9329 0.7095 H 1 noname 0.0267 60 H23 9.4058 3.0109 9.0732 H 1 noname 0.0267 61 H24 10.3942 1.9451 8.1110 H 1 noname 0.0267 62 H25 9.1436 2.5576 6.0532 H 1 noname 0.0267 63 H26 9.7336 3.9886 6.8197 H 1 noname 0.0267 64 H27 2.8719 0.8401 2.4220 H 1 noname 0.0559 65 H28 1.5208 2.9728 3.6763 H 1 noname 0.1237 66 H29 4.0193 2.6798 1.3088 H 1 noname 0.0251 67 H30 2.2604 2.9427 1.3828 H 1 noname 0.0251 68 H31 3.3398 3.8279 2.4872 H 1 noname 0.0251 69 H32 2.2709 -0.3974 7.5538 H 1 noname 0.2213 70 H33 0.1024 1.1641 3.1874 H 1 noname 0.0574 71 H34 0.1727 -1.0317 4.2826 H 1 noname 0.0288 72 H35 1.4476 -0.7240 3.1628 H 1 noname 0.0288 73 H36 1.9630 -0.8146 6.1010 H 1 noname 0.0264 74 H37 3.1498 -0.6221 4.7885 H 1 noname 0.0264 75 H38 3.0069 -2.9873 5.5194 H 1 noname 0.0230 76 H39 1.2656 -2.9960 5.1505 H 1 noname 0.0230 77 H40 2.4523 -2.8036 3.8380 H 1 noname 0.0230 78 H41 -2.2123 3.5953 6.2910 H 1 noname 0.0570 79 H42 -0.6874 3.0896 7.0572 H 1 noname 0.0570 80 H43 -0.7793 5.5541 6.7991 H 1 noname 0.0254 81 H44 -0.9995 5.3620 5.0433 H 1 noname 0.0254 82 H45 0.5254 4.8563 5.8096 H 1 noname 0.0254 @BOND 1 1 21 2 2 2 27 2 3 3 28 1 4 3 69 1 5 4 28 2 6 5 33 1 7 5 36 1 8 6 33 2 9 7 12 1 10 7 17 1 11 7 21 1 12 8 11 1 13 8 14 1 14 8 27 1 15 29 9 1 16 31 9 1 17 9 65 1 18 10 11 1 19 10 15 1 20 10 18 1 21 10 38 1 22 11 19 1 23 11 39 1 24 12 13 1 25 12 20 1 26 12 40 1 27 13 16 1 28 13 22 1 29 13 41 1 30 14 15 1 31 14 21 1 32 14 42 1 33 15 43 1 34 15 44 1 35 16 17 1 36 16 45 1 37 16 46 1 38 17 28 1 39 17 47 1 40 18 23 1 41 18 48 1 42 18 49 1 43 19 24 1 44 19 50 1 45 19 51 1 46 20 25 1 47 20 52 1 48 20 53 1 49 22 26 1 50 22 54 1 51 22 55 1 52 23 24 1 53 23 56 1 54 23 57 1 55 24 58 1 56 24 59 1 57 25 26 1 58 25 60 1 59 25 61 1 60 26 62 1 61 26 63 1 62 27 29 1 63 29 30 1 64 29 64 1 65 30 66 1 66 30 67 1 67 30 68 1 68 31 32 1 69 31 33 1 70 31 70 1 71 32 34 1 72 32 71 1 73 32 72 1 74 34 35 1 75 34 73 1 76 34 74 1 77 35 75 1 78 35 76 1 79 35 77 1 80 36 37 1 81 36 78 1 82 36 79 1 83 37 80 1 84 37 81 1 85 37 82 1 @SUBSTRUCTURE 1 noname 1