@MOLECULE 70394425 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 -6.4181 1.9224 -0.8364 O.3 1 noname -0.2073 2 O2 -6.2603 -0.2118 -0.1347 O.2 1 noname -0.2542 3 C1 -0.0014 -1.7969 0.9975 C.3 1 noname -0.0263 4 C2 0.1456 -3.3878 1.0138 C.3 1 noname -0.0326 5 C3 1.6857 -3.7686 0.9210 C.3 1 noname -0.0346 6 C4 2.5424 -3.0501 2.0615 C.3 1 noname -0.0326 7 C5 4.0280 -2.8394 1.5404 C.3 1 noname -0.0266 8 C6 -1.5537 -1.6028 0.7807 C.3 1 noname -0.0331 9 C7 0.5294 -1.2701 2.3586 C.3 1 noname -0.0470 10 C8 1.9640 -1.7564 2.7640 C.3 1 noname -0.0491 11 C9 4.6229 -4.0155 0.6835 C.3 1 noname -0.0357 12 C10 -0.8370 -3.8246 -0.1048 C.3 1 noname -0.0493 13 C11 2.2096 -5.2211 0.6583 C.3 1 noname -0.0496 14 C12 -1.9551 -2.7536 -0.1743 C.3 1 noname -0.0493 15 C13 3.7790 -5.3227 0.6228 C.3 1 noname -0.0496 16 C14 4.9499 -2.5570 2.7283 C.3 1 noname -0.0473 17 C15 0.8605 -0.9850 -0.0658 C.3 1 noname -0.0591 18 C16 -2.1412 -0.2454 0.2859 C.3 1 noname -0.0404 19 C17 6.0343 -4.3420 1.1757 C.3 1 noname -0.0499 20 C18 4.1083 -1.5956 0.6530 C.3 1 noname -0.0591 21 C19 5.0640 -3.8125 3.5952 C.3 1 noname -0.0527 22 C20 6.0571 -4.6939 2.7729 C.3 1 noname -0.0530 23 C21 -3.6626 -0.3597 0.1713 C.3 1 noname -0.0411 24 C22 -1.7865 0.8581 1.2846 C.3 1 noname -0.0622 25 C23 -4.2390 0.9719 -0.3141 C.3 1 noname 0.0339 26 C24 -5.6908 0.8628 -0.4235 C.2 1 noname 0.1398 27 C25 -7.7502 2.0925 -0.3749 C.3 1 noname 0.0536 28 C26 -8.3448 3.3613 -0.9894 C.3 1 noname -0.0409 29 H1 -0.3000 -3.8353 1.9261 H 1 noname 0.0311 30 H2 1.9791 -3.3235 -0.0362 H 1 noname 0.0309 31 H3 2.6543 -3.7672 2.8864 H 1 noname 0.0311 32 H4 -2.0701 -1.7979 1.7256 H 1 noname 0.0311 33 H5 -0.1774 -1.5259 3.1479 H 1 noname 0.0272 34 H6 0.5156 -0.1802 2.3460 H 1 noname 0.0272 35 H7 2.0144 -1.8772 3.8461 H 1 noname 0.0270 36 H8 2.7021 -0.9771 2.5741 H 1 noname 0.0270 37 H9 4.6478 -3.6415 -0.3401 H 1 noname 0.0308 38 H10 -1.2738 -4.7897 0.1518 H 1 noname 0.0270 39 H11 -0.3012 -3.8274 -1.0540 H 1 noname 0.0270 40 H12 1.8002 -5.5905 -0.2820 H 1 noname 0.0270 41 H13 1.8754 -5.8824 1.4578 H 1 noname 0.0270 42 H14 -2.8971 -3.1897 0.1581 H 1 noname 0.0270 43 H15 -2.0406 -2.4151 -1.2069 H 1 noname 0.0270 44 H16 4.0855 -5.9133 -0.2405 H 1 noname 0.0270 45 H17 4.0361 -5.9199 1.4977 H 1 noname 0.0270 46 H18 4.5374 -1.7415 3.3225 H 1 noname 0.0272 47 H19 5.9378 -2.2767 2.3629 H 1 noname 0.0272 48 H20 0.6582 0.0808 0.0402 H 1 noname 0.0236 49 H21 0.5933 -1.3072 -1.0722 H 1 noname 0.0236 50 H22 1.9204 -1.1726 0.1064 H 1 noname 0.0236 51 H23 -1.7207 -0.0015 -0.6896 H 1 noname 0.0303 52 H24 6.4293 -5.1870 0.6118 H 1 noname 0.0269 53 H25 6.6339 -3.4419 1.0402 H 1 noname 0.0269 54 H26 5.1323 -1.4642 0.3035 H 1 noname 0.0236 55 H27 3.4448 -1.7167 -0.2032 H 1 noname 0.0236 56 H28 3.8050 -0.7198 1.2267 H 1 noname 0.0236 57 H29 4.0946 -4.3083 3.6459 H 1 noname 0.0267 58 H30 5.4771 -3.6244 4.5862 H 1 noname 0.0267 59 H31 5.8132 -5.7465 2.9166 H 1 noname 0.0266 60 H32 7.0778 -4.5261 3.1167 H 1 noname 0.0266 61 H33 -4.0832 -0.6036 1.1468 H 1 noname 0.0275 62 H34 -3.9153 -1.1459 -0.5402 H 1 noname 0.0275 63 H35 -2.1971 1.8068 0.9388 H 1 noname 0.0233 64 H36 -2.2071 0.6142 2.2601 H 1 noname 0.0233 65 H37 -0.7026 0.9396 1.3663 H 1 noname 0.0233 66 H38 -3.9863 1.7580 0.3974 H 1 noname 0.0372 67 H39 -3.8184 1.2158 -1.2896 H 1 noname 0.0372 68 H40 -8.3495 1.2310 -0.6693 H 1 noname 0.0570 69 H41 -7.7499 2.1807 0.7115 H 1 noname 0.0570 70 H42 -9.3673 3.4919 -0.6351 H 1 noname 0.0254 71 H43 -8.3451 3.2731 -2.0758 H 1 noname 0.0254 72 H44 -7.7455 4.2229 -0.6950 H 1 noname 0.0254 @BOND 1 1 26 1 2 1 27 1 3 2 26 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 17 1 8 4 5 1 9 4 12 1 10 4 29 1 11 5 6 1 12 5 13 1 13 5 30 1 14 6 7 1 15 6 10 1 16 6 31 1 17 7 11 1 18 7 16 1 19 7 20 1 20 8 14 1 21 8 18 1 22 8 32 1 23 9 10 1 24 9 33 1 25 9 34 1 26 10 35 1 27 10 36 1 28 11 15 1 29 11 19 1 30 11 37 1 31 12 14 1 32 12 38 1 33 12 39 1 34 13 15 1 35 13 40 1 36 13 41 1 37 14 42 1 38 14 43 1 39 15 44 1 40 15 45 1 41 16 21 1 42 16 46 1 43 16 47 1 44 17 48 1 45 17 49 1 46 17 50 1 47 18 23 1 48 18 24 1 49 18 51 1 50 19 22 1 51 19 52 1 52 19 53 1 53 20 54 1 54 20 55 1 55 20 56 1 56 21 22 1 57 21 57 1 58 21 58 1 59 22 59 1 60 22 60 1 61 23 25 1 62 23 61 1 63 23 62 1 64 24 63 1 65 24 64 1 66 24 65 1 67 25 26 1 68 25 66 1 69 25 67 1 70 27 28 1 71 27 68 1 72 27 69 1 73 28 70 1 74 28 71 1 75 28 72 1 @SUBSTRUCTURE 1 noname 1