@MOLECULE 109374149 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.7940 3.6970 -2.1832 O.3 1 noname -0.3874 2 O2 1.7856 -0.6144 -4.2542 O.3 1 noname -0.1876 3 O3 4.4456 0.6526 -1.7032 O.2 1 noname -0.2809 4 O4 5.8254 2.4757 -0.9883 O.3 1 noname -0.2725 5 O5 -1.2295 1.1844 -4.3514 O.2 1 noname -0.2800 6 O6 2.9849 -1.1799 -2.4800 O.2 1 noname -0.2505 7 O7 4.9012 7.1911 -1.6174 O.2 1 noname -0.2959 8 O8 0.8281 1.3962 -6.3810 O.3 1 noname -0.1981 9 O9 -0.2804 -0.4883 -7.0215 O.2 1 noname -0.2396 10 C1 1.7671 3.0272 -0.9046 C.3 1 noname 0.0912 11 C2 2.3907 1.5545 -1.0603 C.3 1 noname 0.0761 12 C3 2.5768 4.0603 0.0289 C.3 1 noname 0.0229 13 C4 1.6934 0.9088 -2.3410 C.3 1 noname 0.0767 14 C5 0.0961 0.8898 -2.3374 C.3 1 noname 0.0637 15 C6 0.2361 2.8188 -0.6369 C.3 1 noname -0.0003 16 C7 4.0649 3.9704 -0.3314 C.2 1 noname 0.0262 17 C8 2.0117 5.5584 -0.1585 C.3 1 noname -0.0342 18 C9 -0.4761 2.1365 -1.7362 C.2 1 noname -0.0736 19 C10 3.8412 1.6701 -1.2594 C.2 1 noname 0.1339 20 C11 4.9202 5.2384 -0.1864 C.3 1 noname 0.0478 21 C12 2.4152 0.6112 0.2061 C.3 1 noname -0.0485 22 C13 2.2943 3.7767 1.5683 C.3 1 noname -0.0529 23 C14 4.5614 2.7748 -0.8373 C.2 1 noname 0.0410 24 C15 2.7818 6.4444 -1.1522 C.3 1 noname 0.0079 25 C16 -0.2780 0.6106 -3.7992 C.2 1 noname 0.1710 26 C17 2.2084 -0.3448 -2.9820 C.2 1 noname 0.1497 27 C18 -0.5018 -0.2778 -1.4688 C.3 1 noname -0.0479 28 C19 4.2477 6.3346 -0.9842 C.2 1 noname 0.1396 29 C20 0.4395 -0.3751 -4.6943 C.3 1 noname 0.2184 30 C21 5.0492 5.6931 1.3019 C.3 1 noname -0.0490 31 C22 6.4444 5.2148 -0.6335 C.3 1 noname -0.0490 32 C23 -1.7058 2.6474 -2.0547 C.2 1 noname -0.0853 33 C24 -0.2409 -1.7551 -4.4982 C.3 1 noname -0.0180 34 C25 0.3555 0.1308 -6.1207 C.2 1 noname 0.1599 35 C26 0.4113 2.2610 -7.4478 C.3 1 noname 0.0454 36 H1 2.0109 1.5913 -3.1385 H 1 noname 0.0434 37 H2 -0.2237 3.7673 -0.4023 H 1 noname 0.0343 38 H3 0.0943 2.2470 0.2768 H 1 noname 0.0343 39 H4 1.9883 6.1317 0.7747 H 1 noname 0.0281 40 H5 0.9647 5.5738 -0.4752 H 1 noname 0.0281 41 H6 2.8672 -0.3646 -0.0039 H 1 noname 0.0242 42 H7 3.0053 1.0016 1.0281 H 1 noname 0.0242 43 H8 1.4357 0.4485 0.6087 H 1 noname 0.0242 44 H9 2.7650 4.4809 2.2423 H 1 noname 0.0240 45 H10 1.2257 3.8453 1.8050 H 1 noname 0.0240 46 H11 2.6623 2.8327 1.9274 H 1 noname 0.0240 47 H12 2.4813 7.4880 -1.0088 H 1 noname 0.0347 48 H13 2.5235 6.1635 -2.1734 H 1 noname 0.0347 49 H14 2.7424 3.7565 -2.4178 H 1 noname 0.2109 50 H15 -1.5876 -0.2635 -1.5109 H 1 noname 0.0244 51 H16 -0.2675 -0.2046 -0.4194 H 1 noname 0.0244 52 H17 -0.1546 -1.2581 -1.7791 H 1 noname 0.0244 53 H18 5.7346 6.5367 1.4106 H 1 noname 0.0244 54 H19 4.1184 6.0512 1.7176 H 1 noname 0.0244 55 H20 5.4233 4.8542 1.8967 H 1 noname 0.0244 56 H21 7.0075 6.1566 -0.5585 H 1 noname 0.0244 57 H22 7.0060 4.5256 0.0039 H 1 noname 0.0244 58 H23 6.5030 4.8600 -1.6613 H 1 noname 0.0244 59 H24 -2.3253 2.1784 -2.6396 H 1 noname 0.0537 60 H25 -2.0273 3.5017 -1.6737 H 1 noname 0.0537 61 H26 6.2570 3.2662 -0.8322 H 1 noname 0.2183 62 H27 -1.2849 -1.6924 -4.8053 H 1 noname 0.0270 63 H28 -0.1878 -2.0404 -3.4476 H 1 noname 0.0270 64 H29 0.2717 -2.5024 -5.1040 H 1 noname 0.0270 65 H30 0.0050 3.1825 -7.0308 H 1 noname 0.0536 66 H31 -0.3547 1.7623 -8.0417 H 1 noname 0.0536 67 H32 1.2670 2.4951 -8.0812 H 1 noname 0.0536 @BOND 1 10 1 1 2 1 49 1 3 2 26 1 4 2 29 1 5 3 19 2 6 4 23 1 7 4 61 1 8 5 25 2 9 6 26 2 10 7 28 2 11 8 34 1 12 8 35 1 13 9 34 2 14 10 11 1 15 10 12 1 16 10 15 1 17 11 13 1 18 11 19 1 19 11 21 1 20 12 16 1 21 12 17 1 22 12 22 1 23 13 14 1 24 13 26 1 25 13 36 1 26 14 18 1 27 14 25 1 28 14 27 1 29 15 18 1 30 15 37 1 31 15 38 1 32 16 20 1 33 16 23 2 34 17 24 1 35 17 39 1 36 17 40 1 37 18 32 2 38 19 23 1 39 20 28 1 40 20 30 1 41 20 31 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 24 28 1 49 24 47 1 50 24 48 1 51 25 29 1 52 27 50 1 53 27 51 1 54 27 52 1 55 29 33 1 56 29 34 1 57 30 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 33 62 1 66 33 63 1 67 33 64 1 68 35 65 1 69 35 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1