@MOLECULE 76958553 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.7480 -0.1692 -0.1779 S.3 1 noname -0.1842 2 N1 3.6425 7.8256 1.5877 N.3 1 noname 0.0198 3 N2 4.2989 8.8932 1.2780 N.2 1 noname -0.2510 4 N3 2.3333 9.0960 0.3843 N.2 1 noname -0.1974 5 N4 2.9653 2.2591 -0.9245 N.3 1 noname 0.0235 6 N5 0.6047 2.0016 -0.6906 N.2 1 noname -0.2168 7 C1 3.7959 6.8454 3.8925 C.3 1 noname -0.0170 8 C2 4.1988 6.7413 2.3954 C.3 1 noname 0.0106 9 C3 4.4136 5.6807 4.6690 C.3 1 noname -0.0511 10 C4 4.3056 8.1687 4.4670 C.3 1 noname -0.0511 11 C5 3.9736 5.4335 1.6600 C.2 1 noname -0.0651 12 C6 3.9089 8.2712 5.9411 C.3 1 noname -0.0650 13 C7 5.9376 5.7369 4.5459 C.3 1 noname -0.0650 14 C8 4.7954 5.1525 0.5095 C.2 1 noname -0.0530 15 C9 2.8523 4.5952 1.9849 C.2 1 noname -0.0530 16 C10 2.4026 7.9308 1.0423 C.2 1 noname -0.0064 17 C11 4.4396 4.0878 -0.3621 C.2 1 noname -0.0529 18 C12 2.5018 3.5307 1.1122 C.2 1 noname -0.0529 19 C13 3.2856 3.2847 -0.0702 C.2 1 noname -0.0316 20 C14 3.5157 9.6956 0.5327 C.2 1 noname 0.0764 21 C15 1.8493 1.4817 -0.7758 C.2 1 noname 0.1022 22 C16 0.0503 -0.0819 0.2772 C.2 1 noname 0.0184 23 C17 -0.3550 1.2275 -0.1164 C.2 1 noname 0.0245 24 C18 -0.8158 -0.9962 0.9515 C.2 1 noname -0.0185 25 C19 -1.6835 1.6740 0.1444 C.2 1 noname -0.0101 26 C20 -2.1409 -0.5274 1.2279 C.2 1 noname -0.0473 27 C21 -2.5664 0.7769 0.8211 C.2 1 noname -0.0445 28 H1 2.7102 6.8053 3.9802 H 1 noname 0.0326 29 H2 5.2720 6.9141 2.5116 H 1 noname 0.0581 30 H3 4.0505 4.7380 4.2598 H 1 noname 0.0267 31 H4 4.1310 5.7537 5.7192 H 1 noname 0.0267 32 H5 3.8655 8.9984 3.9138 H 1 noname 0.0267 33 H6 5.3913 8.2087 4.3792 H 1 noname 0.0267 34 H7 4.2720 9.2139 6.3504 H 1 noname 0.0230 35 H8 6.3776 4.9072 5.0991 H 1 noname 0.0230 36 H9 6.2202 5.6639 3.4957 H 1 noname 0.0230 37 H10 6.3007 6.6796 4.9552 H 1 noname 0.0230 38 H11 2.8232 8.2312 6.0288 H 1 noname 0.0230 39 H12 4.3489 7.4415 6.4943 H 1 noname 0.0230 40 H13 5.6263 5.7137 0.3223 H 1 noname 0.0626 41 H14 2.3131 4.7630 2.8344 H 1 noname 0.0626 42 H15 1.6542 7.2422 1.1201 H 1 noname 0.1031 43 H16 5.0015 3.8950 -1.1913 H 1 noname 0.0639 44 H17 1.6962 2.9416 1.3227 H 1 noname 0.0639 45 H18 3.7801 10.6029 0.1488 H 1 noname 0.1079 46 H19 3.7407 1.6906 -1.0523 H 1 noname 0.1365 47 H20 -0.5079 -1.9305 1.2210 H 1 noname 0.0638 48 H21 -1.9933 2.6026 -0.1423 H 1 noname 0.0645 49 H22 -2.7933 -1.1347 1.7239 H 1 noname 0.0623 50 H23 -3.5222 1.0732 1.0187 H 1 noname 0.0623 @BOND 1 1 21 1 2 1 22 1 3 2 3 1 4 8 2 1 5 2 16 1 6 3 20 2 7 4 16 2 8 4 20 1 9 5 19 1 10 5 21 1 11 5 46 1 12 6 21 2 13 6 23 1 14 7 8 1 15 7 9 1 16 7 10 1 17 7 28 1 18 8 11 1 19 8 29 1 20 9 13 1 21 9 30 1 22 9 31 1 23 10 12 1 24 10 32 1 25 10 33 1 26 11 14 2 27 11 15 1 28 12 34 1 29 12 38 1 30 12 39 1 31 13 35 1 32 13 36 1 33 13 37 1 34 14 17 1 35 14 40 1 36 15 18 2 37 15 41 1 38 16 42 1 39 17 19 2 40 17 43 1 41 18 19 1 42 18 44 1 43 20 45 1 44 22 23 1 45 22 24 2 46 23 25 2 47 24 26 1 48 24 47 1 49 25 27 1 50 25 48 1 51 26 27 2 52 26 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1