@MOLECULE 71299661 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1332 0.1889 -0.8319 O.3 1 noname -0.1962 2 O2 -2.1364 4.7109 -0.4133 O.3 1 noname -0.3854 3 O3 3.5074 -2.0997 -0.0668 O.3 1 noname -0.3878 4 O4 0.9325 0.4677 -2.9699 O.2 1 noname -0.2500 5 O5 4.3803 2.1595 1.4033 O.3 1 noname -0.2178 6 O6 2.8212 3.1748 2.6726 O.2 1 noname -0.2545 7 C1 0.5070 2.5550 1.0092 C.3 1 noname -0.0044 8 C2 -0.2464 1.2179 1.4211 C.3 1 noname -0.0005 9 C3 1.8898 0.5465 0.4507 C.3 1 noname 0.0227 10 C4 0.3932 0.1192 0.5139 C.3 1 noname 0.1042 11 C5 1.9746 2.1035 0.6553 C.3 1 noname 0.0584 12 C6 -0.1298 3.2822 -0.2101 C.3 1 noname -0.0131 13 C7 2.2117 -0.1514 -0.9090 C.3 1 noname 0.0896 14 C8 -1.4333 3.7999 0.4187 C.3 1 noname 0.0861 15 C9 0.2896 3.6860 2.0724 C.3 1 noname -0.0225 16 C10 -1.8194 1.3142 1.3817 C.3 1 noname -0.0437 17 C11 -2.4200 2.6111 0.7148 C.3 1 noname -0.0198 18 C12 -0.9282 4.5277 1.6777 C.2 1 noname -0.0634 19 C13 0.3380 -1.3069 0.8975 C.2 1 noname -0.0541 20 C14 2.2504 -1.7171 -0.6298 C.3 1 noname 0.0874 21 C15 0.9700 0.2100 -1.7473 C.2 1 noname 0.1480 22 C16 3.1012 2.5151 1.6484 C.2 1 noname 0.1369 23 C17 3.4404 0.3873 -1.6794 C.3 1 noname -0.0469 24 C18 1.2200 -2.1691 0.3200 C.2 1 noname -0.0551 25 C19 -1.4227 5.6105 2.2710 C.2 1 noname -0.0790 26 H1 0.0352 0.9401 2.4531 H 1 noname 0.0342 27 H2 2.4493 0.0481 1.2609 H 1 noname 0.0356 28 H3 2.3222 2.5613 -0.2694 H 1 noname 0.0419 29 H4 -0.3650 2.5532 -0.9856 H 1 noname 0.0305 30 H5 0.4974 4.1164 -0.5244 H 1 noname 0.0305 31 H6 0.1192 3.2370 3.0509 H 1 noname 0.0319 32 H7 1.1442 4.3572 2.1582 H 1 noname 0.0319 33 H8 -2.2154 1.2084 2.3917 H 1 noname 0.0272 34 H9 -2.2116 0.4393 0.8631 H 1 noname 0.0272 35 H10 -3.2562 2.9732 1.3129 H 1 noname 0.0299 36 H11 -2.7681 2.2858 -0.2656 H 1 noname 0.0299 37 H12 -0.3248 -1.6281 1.5590 H 1 noname 0.0604 38 H13 2.1292 -2.2850 -1.5570 H 1 noname 0.0657 39 H14 3.5633 -0.1741 -2.6056 H 1 noname 0.0242 40 H15 3.2904 1.4418 -1.9109 H 1 noname 0.0242 41 H16 4.3332 0.2737 -1.0645 H 1 noname 0.0242 42 H17 1.1665 -3.1314 0.5462 H 1 noname 0.0601 43 H18 -1.5694 5.4885 -0.5985 H 1 noname 0.2113 44 H19 -0.9882 5.9713 3.0842 H 1 noname 0.0538 45 H20 -2.2251 6.0556 1.8996 H 1 noname 0.0538 46 H21 3.5112 -3.0658 0.0975 H 1 noname 0.2109 47 H22 4.9977 2.0061 2.1487 H 1 noname 0.2213 @BOND 1 10 1 1 2 1 21 1 3 14 2 1 4 2 43 1 5 20 3 1 6 3 46 1 7 4 21 2 8 5 22 1 9 5 47 1 10 6 22 2 11 7 8 1 12 7 11 1 13 7 12 1 14 7 15 1 15 8 10 1 16 8 16 1 17 8 26 1 18 9 10 1 19 9 11 1 20 9 13 1 21 9 27 1 22 10 19 1 23 11 22 1 24 11 28 1 25 12 14 1 26 12 29 1 27 12 30 1 28 13 20 1 29 13 21 1 30 13 23 1 31 14 17 1 32 14 18 1 33 15 18 1 34 15 31 1 35 15 32 1 36 16 17 1 37 16 33 1 38 16 34 1 39 17 35 1 40 17 36 1 41 18 25 2 42 19 24 2 43 19 37 1 44 20 24 1 45 20 38 1 46 23 39 1 47 23 40 1 48 23 41 1 49 24 42 1 50 25 44 1 51 25 45 1 @SUBSTRUCTURE 1 noname 1