@MOLECULE 72710676 83 88 1 SMALL USER_CHARGES @ATOM 1 O1 3.6054 0.1842 2.6559 O.3 1 noname -0.2052 2 O2 0.1073 -3.7098 -6.3116 O.3 1 noname -0.2052 3 O3 3.4955 -0.6205 4.7566 O.2 1 noname -0.2582 4 O4 0.4672 -5.5788 -7.5157 O.2 1 noname -0.2582 5 C1 -0.2915 -1.3324 0.8600 C.3 1 noname -0.0325 6 C2 -0.6815 -1.8348 -0.5647 C.3 1 noname -0.0346 7 C3 1.1940 -0.7635 0.8848 C.3 1 noname -0.0241 8 C4 0.3550 -2.9280 -1.0997 C.3 1 noname -0.0326 9 C5 0.2473 -3.0180 -2.6981 C.3 1 noname -0.0264 10 C6 1.2277 -0.1874 2.3431 C.3 1 noname -0.0089 11 C7 -1.2781 -3.3517 -3.0423 C.3 1 noname -0.0332 12 C8 2.1510 -1.9767 0.6628 C.3 1 noname -0.0469 13 C9 1.8147 -2.8788 -0.5485 C.3 1 noname -0.0491 14 C10 -1.1281 -0.1962 1.5376 C.3 1 noname -0.0492 15 C11 -2.1412 -2.3136 -0.8719 C.3 1 noname -0.0496 16 C12 -0.1709 0.4428 2.5675 C.3 1 noname -0.0471 17 C13 -2.3404 -2.4079 -2.4035 C.3 1 noname -0.0495 18 C14 1.1944 -4.1064 -3.3314 C.3 1 noname -0.0448 19 C15 1.5791 0.2996 -0.2346 C.3 1 noname -0.0590 20 C16 -1.5925 -3.5670 -4.5611 C.3 1 noname -0.0227 21 C17 0.7748 -1.7106 -3.3863 C.3 1 noname -0.0591 22 C18 2.3341 0.8020 2.7923 C.3 1 noname 0.0682 23 C19 0.5790 -5.0934 -4.3679 C.3 1 noname -0.0255 24 C20 -0.5139 -4.4581 -5.2768 C.3 1 noname 0.0680 25 C21 2.2808 2.0573 1.9192 C.3 1 noname -0.0377 26 C22 4.1294 -0.5160 3.6843 C.2 1 noname 0.0879 27 C23 0.5781 -4.3383 -7.4097 C.2 1 noname 0.0879 28 C24 5.3738 -1.1208 3.5508 C.2 1 noname -0.0033 29 C25 1.1862 -3.6058 -8.4226 C.2 1 noname -0.0033 30 C26 5.9133 -1.8417 4.6097 C.2 1 noname -0.0060 31 C27 6.0786 -1.0046 2.3584 C.2 1 noname -0.0060 32 C28 1.6709 -4.2529 -9.5533 C.2 1 noname -0.0060 33 C29 1.3095 -2.2263 -8.3047 C.2 1 noname -0.0060 34 C30 7.1577 -2.4465 4.4762 C.2 1 noname -0.0428 35 C31 7.3230 -1.6094 2.2249 C.2 1 noname -0.0428 36 C32 2.2790 -3.5204 -10.5661 C.2 1 noname -0.0428 37 C33 1.9176 -1.4939 -9.3176 C.2 1 noname -0.0428 38 C34 7.8626 -2.3303 3.2838 C.2 1 noname -0.0355 39 C35 2.4023 -2.1410 -10.4483 C.2 1 noname -0.0355 40 H1 -0.3747 -2.1877 1.5575 H 1 noname 0.0311 41 H2 -0.6353 -0.9082 -1.1287 H 1 noname 0.0309 42 H3 0.0092 -3.8827 -0.7004 H 1 noname 0.0311 43 H4 1.2993 -1.0132 3.0540 H 1 noname 0.0335 44 H5 -1.5051 -4.3206 -2.5847 H 1 noname 0.0309 45 H6 2.1859 -2.5823 1.5683 H 1 noname 0.0272 46 H7 3.1720 -1.6094 0.5595 H 1 noname 0.0272 47 H8 2.1641 -3.8929 -0.3543 H 1 noname 0.0270 48 H9 2.3893 -2.4444 -1.3665 H 1 noname 0.0270 49 H10 -1.9811 -0.6333 2.0567 H 1 noname 0.0270 50 H11 -1.3946 0.5480 0.7871 H 1 noname 0.0270 51 H12 -2.8527 -1.6001 -0.4562 H 1 noname 0.0270 52 H13 -2.2787 -3.2844 -0.3957 H 1 noname 0.0270 53 H14 -0.5156 0.2125 3.5756 H 1 noname 0.0270 54 H15 -0.1643 1.5209 2.4072 H 1 noname 0.0270 55 H16 -3.3394 -2.7880 -2.6172 H 1 noname 0.0270 56 H17 -2.2110 -1.4105 -2.8237 H 1 noname 0.0270 57 H18 1.6813 -4.6713 -2.5365 H 1 noname 0.0273 58 H19 1.9761 -3.5377 -3.8352 H 1 noname 0.0273 59 H20 2.6172 0.6049 -0.1040 H 1 noname 0.0236 60 H21 0.9302 1.1710 -0.1467 H 1 noname 0.0236 61 H22 1.4535 -0.1489 -1.2201 H 1 noname 0.0236 62 H23 -2.5739 -4.0291 -4.6670 H 1 noname 0.0296 63 H24 -1.6036 -2.6087 -5.0804 H 1 noname 0.0296 64 H25 0.6862 -1.8085 -4.4683 H 1 noname 0.0236 65 H26 0.1843 -0.8588 -3.0489 H 1 noname 0.0236 66 H27 1.8204 -1.5563 -3.1198 H 1 noname 0.0236 67 H28 2.1739 1.0774 3.8347 H 1 noname 0.0610 68 H29 0.1619 -5.9548 -3.8462 H 1 noname 0.0293 69 H30 1.3710 -5.5141 -4.9875 H 1 noname 0.0293 70 H31 -1.0243 -5.2558 -5.8165 H 1 noname 0.0609 71 H32 1.3050 2.5316 2.0239 H 1 noname 0.0257 72 H33 2.4410 1.7820 0.8768 H 1 noname 0.0257 73 H34 3.0585 2.7528 2.2349 H 1 noname 0.0257 74 H35 5.3961 -1.9270 5.4847 H 1 noname 0.0631 75 H36 5.6827 -0.4755 1.5814 H 1 noname 0.0631 76 H37 1.5804 -5.2652 -9.6397 H 1 noname 0.0631 77 H38 0.9538 -1.7515 -7.4750 H 1 noname 0.0631 78 H39 7.5536 -2.9755 5.2532 H 1 noname 0.0622 79 H40 7.8403 -1.5241 1.3499 H 1 noname 0.0622 80 H41 2.6347 -3.9953 -11.3958 H 1 noname 0.0622 81 H42 2.0081 -0.4816 -9.2311 H 1 noname 0.0622 82 H43 8.7757 -2.7741 3.1858 H 1 noname 0.0622 83 H44 2.8486 -1.6035 -11.1915 H 1 noname 0.0622 @BOND 1 22 1 1 2 1 26 1 3 24 2 1 4 2 27 1 5 3 26 2 6 4 27 2 7 5 6 1 8 5 7 1 9 5 14 1 10 5 40 1 11 6 8 1 12 6 15 1 13 6 41 1 14 7 10 1 15 7 12 1 16 7 19 1 17 8 9 1 18 8 13 1 19 8 42 1 20 9 11 1 21 9 18 1 22 9 21 1 23 10 16 1 24 10 22 1 25 10 43 1 26 11 17 1 27 11 20 1 28 11 44 1 29 12 13 1 30 12 45 1 31 12 46 1 32 13 47 1 33 13 48 1 34 14 16 1 35 14 49 1 36 14 50 1 37 15 17 1 38 15 51 1 39 15 52 1 40 16 53 1 41 16 54 1 42 17 55 1 43 17 56 1 44 18 23 1 45 18 57 1 46 18 58 1 47 19 59 1 48 19 60 1 49 19 61 1 50 20 24 1 51 20 62 1 52 20 63 1 53 21 64 1 54 21 65 1 55 21 66 1 56 22 25 1 57 22 67 1 58 23 24 1 59 23 68 1 60 23 69 1 61 24 70 1 62 25 71 1 63 25 72 1 64 25 73 1 65 26 28 1 66 27 29 1 67 28 30 2 68 28 31 1 69 29 32 2 70 29 33 1 71 30 34 1 72 30 74 1 73 31 35 2 74 31 75 1 75 32 36 1 76 32 76 1 77 33 37 2 78 33 77 1 79 34 38 2 80 34 78 1 81 35 38 1 82 35 79 1 83 36 39 2 84 36 80 1 85 37 39 1 86 37 81 1 87 38 82 1 88 39 83 1 @SUBSTRUCTURE 1 noname 1