@MOLECULE 72941550 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.0964 2.0533 0.7064 O.3 1 noname -0.2670 2 O2 1.5013 4.2776 0.8324 O.3 1 noname -0.2673 3 N1 -3.6525 -0.4222 3.5290 N.3 1 noname -0.3197 4 N2 -2.7088 -0.3567 -1.9426 N.1 1 noname -0.1920 5 C1 -0.7241 -0.6894 -0.4425 C.3 1 noname 0.0846 6 C2 0.3199 -1.5468 -1.1606 C.3 1 noname -0.0242 7 C3 -1.1675 -1.3942 0.8411 C.3 1 noname -0.0288 8 C4 -0.1429 0.6079 -0.1095 C.2 1 noname -0.0485 9 C5 -2.2115 -0.5367 1.5592 C.3 1 noname -0.0388 10 C6 0.7633 -0.8420 -2.4441 C.3 1 noname -0.0609 11 C7 -0.2892 -2.9063 -1.5095 C.3 1 noname -0.0609 12 C8 -2.6549 -1.2415 2.8428 C.3 1 noname -0.0050 13 C9 -1.8011 -0.5089 -1.2565 C.1 1 noname 0.0689 14 C10 1.2197 0.7146 0.1436 C.2 1 noname -0.0126 15 C11 -0.9521 1.7362 -0.0456 C.2 1 noname -0.0536 16 C12 1.7730 1.9497 0.4606 C.2 1 noname 0.0278 17 C13 -0.3988 2.9713 0.2714 C.2 1 noname -0.0196 18 C14 0.9638 3.0780 0.5245 C.2 1 noname 0.0255 19 C15 -4.0762 -1.0956 4.7555 C.3 1 noname -0.0164 20 C16 3.7835 2.3232 -0.5067 C.3 1 noname 0.0424 21 C17 1.4667 4.4646 2.2396 C.3 1 noname 0.0424 22 H1 1.1818 -1.6913 -0.5091 H 1 noname 0.0316 23 H2 -1.6014 -2.3627 0.5925 H 1 noname 0.0287 24 H3 -0.3056 -1.5386 1.4926 H 1 noname 0.0287 25 H4 -3.0734 -0.3923 0.9078 H 1 noname 0.0280 26 H5 -1.7776 0.4318 1.8078 H 1 noname 0.0280 27 H6 0.4546 -3.5172 -2.0211 H 1 noname 0.0234 28 H7 1.5070 -1.4529 -2.9557 H 1 noname 0.0234 29 H8 -0.0986 -0.6976 -3.0956 H 1 noname 0.0234 30 H9 1.1972 0.1265 -2.1956 H 1 noname 0.0234 31 H10 -1.1511 -2.7618 -2.1609 H 1 noname 0.0234 32 H11 -0.6051 -3.4084 -0.5950 H 1 noname 0.0234 33 H12 -3.0888 -2.2100 2.5942 H 1 noname 0.0427 34 H13 -1.7930 -1.3860 3.4943 H 1 noname 0.0427 35 H14 1.8135 -0.1134 0.0967 H 1 noname 0.0654 36 H15 -1.9520 1.6579 -0.2313 H 1 noname 0.0627 37 H16 -0.9926 3.7993 0.3183 H 1 noname 0.0651 38 H17 -3.2457 0.4859 3.7621 H 1 noname 0.1218 39 H18 -4.8200 -0.4848 5.2671 H 1 noname 0.0391 40 H19 -4.5101 -2.0641 4.5069 H 1 noname 0.0391 41 H20 -3.2143 -1.2401 5.4070 H 1 noname 0.0391 42 H21 4.8520 2.4069 -0.3082 H 1 noname 0.0535 43 H22 3.4183 3.2586 -0.9307 H 1 noname 0.0535 44 H23 3.6075 1.5113 -1.2123 H 1 noname 0.0535 45 H24 1.9006 5.4331 2.4882 H 1 noname 0.0535 46 H25 0.4336 4.4298 2.5854 H 1 noname 0.0535 47 H26 2.0392 3.6745 2.7253 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 20 1 3 2 18 1 4 2 21 1 5 3 12 1 6 3 19 1 7 3 38 1 8 4 13 3 9 5 6 1 10 5 7 1 11 5 8 1 12 5 13 1 13 6 10 1 14 6 11 1 15 6 22 1 16 7 9 1 17 7 23 1 18 7 24 1 19 8 14 2 20 8 15 1 21 9 12 1 22 9 25 1 23 9 26 1 24 10 28 1 25 10 29 1 26 10 30 1 27 11 27 1 28 11 31 1 29 11 32 1 30 12 33 1 31 12 34 1 32 14 16 1 33 14 35 1 34 15 17 2 35 15 36 1 36 16 18 2 37 17 18 1 38 17 37 1 39 19 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @SUBSTRUCTURE 1 noname 1