@MOLECULE 90479576 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5201 3.6541 0.6244 O.3 1 noname 0.0000 2 O2 7.5768 -0.0113 -4.9850 O.3 1 noname 0.0000 3 O3 9.5074 0.8132 -3.0343 O.3 1 noname 0.0000 4 N1 1.4568 0.1064 -0.1388 N.2 1 noname 0.0000 5 C1 2.0542 1.2751 -0.1825 C.2 1 noname 0.0000 6 C2 3.4802 1.4849 -0.4953 C.3 1 noname 0.0000 7 C3 3.9140 1.0528 -1.9334 C.3 1 noname 0.0000 8 C4 0.0863 0.0318 0.0236 C.2 1 noname 0.0000 9 C5 -0.6098 1.2325 0.4228 C.2 1 noname 0.0000 10 C6 1.3682 2.4416 0.0910 C.2 1 noname 0.0000 11 C7 0.0592 2.4561 0.3861 C.2 1 noname 0.0000 12 C8 5.3859 1.0126 -2.1847 C.2 1 noname 0.0000 13 C9 2.1854 -1.1219 -0.2319 C.3 1 noname 0.0000 14 C10 -0.6987 -1.1325 -0.2336 C.2 1 noname 0.0000 15 C11 -1.9740 1.1583 0.7688 C.2 1 noname 0.0000 16 C12 5.8339 0.5020 -3.4241 C.2 1 noname 0.0000 17 C13 6.3570 1.4291 -1.2436 C.2 1 noname 0.0000 18 C14 -2.0812 -1.1445 -0.0097 C.2 1 noname 0.0000 19 C15 -2.7015 -0.0143 0.5310 C.2 1 noname 0.0000 20 C16 7.2043 0.4697 -3.7578 C.2 1 noname 0.0000 21 C17 7.7231 1.3705 -1.5433 C.2 1 noname 0.0000 22 C18 8.1595 0.8690 -2.7852 C.2 1 noname 0.0000 23 C19 -1.0963 4.2915 -0.5342 C.3 1 noname 0.0000 24 C20 7.6622 1.0233 -5.9772 C.3 1 noname 0.0000 25 C21 10.1102 -0.4209 -2.6050 C.3 1 noname 0.0000 26 H1 3.8230 2.5208 -0.3510 H 1 noname 0.0000 27 H2 4.0291 0.9144 0.2563 H 1 noname 0.0000 28 H3 3.4212 1.6618 -2.6785 H 1 noname 0.0000 29 H4 3.5457 0.0456 -2.1472 H 1 noname 0.0000 30 H5 1.8242 3.3201 0.0904 H 1 noname 0.0000 31 H6 2.0266 -1.5784 -1.2233 H 1 noname 0.0000 32 H7 1.8423 -1.8075 0.5430 H 1 noname 0.0000 33 H8 3.2539 -0.9155 -0.1694 H 1 noname 0.0000 34 H9 -0.2878 -1.9910 -0.6105 H 1 noname 0.0000 35 H10 -2.4592 1.9592 1.1717 H 1 noname 0.0000 36 H11 5.1473 0.1480 -4.1010 H 1 noname 0.0000 37 H12 6.0855 1.7609 -0.3208 H 1 noname 0.0000 38 H13 -2.6241 -1.9812 -0.2206 H 1 noname 0.0000 39 H14 -3.6979 -0.0532 0.7530 H 1 noname 0.0000 40 H15 8.4052 1.6600 -0.8503 H 1 noname 0.0000 41 H16 -1.5363 5.2453 -0.2430 H 1 noname 0.0000 42 H17 -1.8688 3.6486 -0.9561 H 1 noname 0.0000 43 H18 -0.3190 4.4623 -1.2790 H 1 noname 0.0000 44 H19 7.9609 0.5883 -6.9310 H 1 noname 0.0000 45 H20 6.6898 1.5038 -6.0857 H 1 noname 0.0000 46 H21 8.4006 1.7631 -5.6681 H 1 noname 0.0000 47 H22 11.1765 -0.4021 -2.8302 H 1 noname 0.0000 48 H23 9.6429 -1.2550 -3.1285 H 1 noname 0.0000 49 H24 9.9678 -0.5405 -1.5310 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 23 1 3 2 20 1 4 2 24 1 5 3 22 1 6 3 25 1 7 4 5 2 8 4 8 1 9 4 13 1 10 5 6 1 11 5 10 1 12 6 7 1 13 6 26 1 14 6 27 1 15 7 12 1 16 7 28 1 17 7 29 1 18 8 9 1 19 8 14 2 20 9 11 1 21 9 15 2 22 10 11 2 23 10 30 1 24 12 16 2 25 12 17 1 26 13 31 1 27 13 32 1 28 13 33 1 29 14 18 1 30 14 34 1 31 15 19 1 32 15 35 1 33 16 20 1 34 16 36 1 35 17 21 2 36 17 37 1 37 18 19 2 38 18 38 1 39 19 39 1 40 20 22 2 41 21 22 1 42 21 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 @SUBSTRUCTURE 1 noname 1