@MOLECULE 90478941 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2300 -4.6032 5.6763 O.3 1 noname -0.2431 2 O2 -1.9014 -2.8447 6.6065 O.3 1 noname -0.2453 3 O3 -3.6128 1.3984 -0.8870 O.3 1 noname -0.2649 4 O4 0.8209 -2.5378 1.6808 O.2 1 noname -0.2950 5 O5 -1.8600 1.9441 -2.9799 O.3 1 noname -0.2670 6 N1 -3.5006 -0.8478 1.8617 N.3 1 noname -0.3016 7 C1 0.3369 -0.2126 1.9226 C.3 1 noname 0.0449 8 C2 -0.3739 0.3086 0.6751 C.2 1 noname -0.0439 9 C3 -1.8021 0.5881 0.4787 C.2 1 noname -0.0030 10 C4 -2.9714 0.4616 1.4061 C.3 1 noname 0.0261 11 C5 -3.6022 -1.9484 0.8679 C.3 1 noname 0.0023 12 C6 -2.5081 -3.0317 1.0913 C.3 1 noname 0.0222 13 C7 -2.0811 -3.1155 2.5126 C.2 1 noname -0.0122 14 C8 -1.0451 -2.2664 3.0589 C.2 1 noname -0.0223 15 C9 0.0508 -1.7093 2.2128 C.2 1 noname 0.0963 16 C10 -2.2950 1.1398 -0.7495 C.2 1 noname 0.0354 17 C11 1.9095 -0.2685 2.0342 C.3 1 noname -0.0510 18 C12 0.4759 0.5827 -0.4387 C.2 1 noname -0.0538 19 C13 -2.8524 -3.9898 3.3318 C.2 1 noname -0.0086 20 C14 -0.9469 -2.0797 4.4665 C.2 1 noname 0.0226 21 C15 -4.7983 -0.6514 2.5058 C.3 1 noname -0.0130 22 C16 -2.6500 -3.8525 4.7212 C.2 1 noname 0.0478 23 C17 -1.8079 -2.8763 5.2640 C.2 1 noname 0.0345 24 C18 -1.4054 1.4165 -1.8235 C.2 1 noname 0.0279 25 C19 -0.0334 1.1254 -1.6503 C.2 1 noname -0.0195 26 C20 -2.8001 -3.9375 6.8774 C.3 1 noname 0.1587 27 C21 -3.8823 2.7248 -0.4574 C.3 1 noname 0.0424 28 C22 -2.2198 0.8967 -3.8688 C.3 1 noname 0.0424 29 H1 0.1192 0.4111 2.7894 H 1 noname 0.0433 30 H2 -3.7928 1.0784 1.0415 H 1 noname 0.0482 31 H3 -2.6751 0.9152 2.3520 H 1 noname 0.0482 32 H4 -4.5881 -2.4084 0.9348 H 1 noname 0.0434 33 H5 -3.5042 -1.5555 -0.1441 H 1 noname 0.0434 34 H6 -2.8857 -4.0016 0.7676 H 1 noname 0.0329 35 H7 -1.6458 -2.6854 0.5215 H 1 noname 0.0329 36 H8 2.1907 -0.6730 3.0065 H 1 noname 0.0241 37 H9 2.3072 -0.9077 1.2459 H 1 noname 0.0241 38 H10 2.3173 0.7367 1.9272 H 1 noname 0.0241 39 H11 1.4735 0.3843 -0.3636 H 1 noname 0.0626 40 H12 -3.5060 -4.6682 2.9405 H 1 noname 0.0654 41 H13 -0.2950 -1.4117 4.8779 H 1 noname 0.0658 42 H14 -5.1871 -1.6132 2.8404 H 1 noname 0.0394 43 H15 -5.4936 -0.2063 1.7940 H 1 noname 0.0394 44 H16 -4.6819 0.0115 3.3631 H 1 noname 0.0394 45 H17 0.6117 1.3104 -2.4184 H 1 noname 0.0651 46 H18 -3.6704 -3.5665 7.4186 H 1 noname 0.0892 47 H19 -2.3330 -4.6502 7.5571 H 1 noname 0.0892 48 H20 -4.9463 2.9336 -0.5685 H 1 noname 0.0535 49 H21 -3.5982 2.8324 0.5894 H 1 noname 0.0535 50 H22 -3.3091 3.4265 -1.0634 H 1 noname 0.0535 51 H23 -2.5869 1.3227 -4.8026 H 1 noname 0.0535 52 H24 -3.0017 0.2877 -3.4151 H 1 noname 0.0535 53 H25 -1.3471 0.2759 -4.0710 H 1 noname 0.0535 @BOND 1 1 22 1 2 1 26 1 3 2 23 1 4 2 26 1 5 3 16 1 6 3 27 1 7 4 15 2 8 5 24 1 9 5 28 1 10 6 10 1 11 6 11 1 12 6 21 1 13 7 8 1 14 7 15 1 15 7 17 1 16 7 29 1 17 8 9 2 18 8 18 1 19 9 10 1 20 9 16 1 21 10 30 1 22 10 31 1 23 11 12 1 24 11 32 1 25 11 33 1 26 12 13 1 27 12 34 1 28 12 35 1 29 13 14 1 30 13 19 2 31 14 15 1 32 14 20 2 33 16 24 2 34 17 36 1 35 17 37 1 36 17 38 1 37 18 25 2 38 18 39 1 39 19 22 1 40 19 40 1 41 20 23 1 42 20 41 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 23 2 47 24 25 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1