@MOLECULE 91663270 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2725 -1.2869 1.0658 O.3 1 noname -0.2735 2 N1 -3.2809 -2.7412 -0.7144 N.3 1 noname -0.2983 3 C1 -4.1273 -3.1013 0.5110 C.3 1 noname -0.0014 4 C2 -3.4248 -3.6517 -1.9024 C.3 1 noname -0.0014 5 C3 -5.1499 -4.2820 0.3508 C.3 1 noname -0.0403 6 C4 -3.4587 -5.1500 -1.4993 C.3 1 noname -0.0403 7 C5 -4.6035 -5.4652 -0.4984 C.3 1 noname -0.0509 8 C6 -1.8434 -2.3572 -0.4899 C.3 1 noname 0.0308 9 C7 -1.6498 -1.3836 0.6640 C.3 1 noname 0.0687 10 C8 -1.1469 -1.6016 -1.6570 C.3 1 noname -0.0473 11 C9 -0.2188 -0.3903 2.0667 C.2 1 noname -0.0021 12 C10 -0.2996 1.0343 1.8496 C.2 1 noname -0.0251 13 C11 -0.0052 -0.9389 3.3632 C.2 1 noname -0.0317 14 C12 -0.4258 1.6438 0.5071 C.3 1 noname 0.0458 15 C13 -0.1963 1.9158 2.9695 C.2 1 noname -0.0526 16 C14 0.1224 -0.0432 4.4527 C.2 1 noname -0.0580 17 C15 0.0288 1.3640 4.2527 C.2 1 noname -0.0733 18 C16 0.8758 1.7829 -0.1721 C.2 1 noname -0.0548 19 C17 1.1528 1.0477 -1.3817 C.2 1 noname -0.0598 20 C18 1.8587 2.6605 0.3973 C.2 1 noname -0.0598 21 C19 2.4316 1.1758 -2.0023 C.2 1 noname -0.0620 22 C20 3.1384 2.7851 -0.2175 C.2 1 noname -0.0620 23 C21 3.4051 2.0400 -1.4076 C.2 1 noname -0.0654 24 H1 -4.3366 -3.4005 -2.4442 H 1 noname 0.0430 25 H2 -2.5862 -3.4953 -2.5808 H 1 noname 0.0430 26 H3 -4.6506 -2.2130 0.8649 H 1 noname 0.0430 27 H4 -3.4094 -3.4113 1.2702 H 1 noname 0.0430 28 H5 -6.0701 -3.9075 -0.0977 H 1 noname 0.0279 29 H6 -5.4550 -4.6424 1.3332 H 1 noname 0.0279 30 H7 -3.5774 -5.7639 -2.3922 H 1 noname 0.0279 31 H8 -2.5166 -5.3612 -0.9932 H 1 noname 0.0279 32 H9 -5.4276 -5.9435 -1.0278 H 1 noname 0.0267 33 H10 -4.1899 -6.2094 0.1823 H 1 noname 0.0267 34 H11 -1.2824 -3.2535 -0.2308 H 1 noname 0.0488 35 H12 -2.2546 -1.7018 1.5132 H 1 noname 0.0588 36 H13 -2.0366 -0.3998 0.3982 H 1 noname 0.0588 37 H14 -0.1165 -1.3776 -1.3811 H 1 noname 0.0247 38 H15 -1.6797 -0.6720 -1.8572 H 1 noname 0.0247 39 H16 -1.1564 -2.2255 -2.5507 H 1 noname 0.0247 40 H17 0.0543 -1.9475 3.5032 H 1 noname 0.0650 41 H18 -1.0926 1.0375 -0.1059 H 1 noname 0.0366 42 H19 -0.7617 2.6646 0.6891 H 1 noname 0.0366 43 H20 -0.2833 2.9245 2.8461 H 1 noname 0.0626 44 H21 0.2831 -0.4097 5.3909 H 1 noname 0.0623 45 H22 0.1264 1.9885 5.0533 H 1 noname 0.0622 46 H23 0.4412 0.4416 -1.7898 H 1 noname 0.0625 47 H24 1.6418 3.1933 1.2396 H 1 noname 0.0625 48 H25 2.6481 0.6601 -2.8553 H 1 noname 0.0622 49 H26 3.8507 3.3948 0.1843 H 1 noname 0.0622 50 H27 4.3209 2.1271 -1.8483 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 11 1 3 2 3 1 4 2 4 1 5 2 8 1 6 3 5 1 7 3 26 1 8 3 27 1 9 4 6 1 10 4 24 1 11 4 25 1 12 5 7 1 13 5 28 1 14 5 29 1 15 6 7 1 16 6 30 1 17 6 31 1 18 7 32 1 19 7 33 1 20 8 9 1 21 8 10 1 22 8 34 1 23 9 35 1 24 9 36 1 25 10 37 1 26 10 38 1 27 10 39 1 28 11 12 1 29 11 13 2 30 12 14 1 31 12 15 2 32 13 16 1 33 13 40 1 34 14 18 1 35 14 41 1 36 14 42 1 37 15 17 1 38 15 43 1 39 16 17 2 40 16 44 1 41 17 45 1 42 18 19 2 43 18 20 1 44 19 21 1 45 19 46 1 46 20 22 2 47 20 47 1 48 21 23 2 49 21 48 1 50 22 23 1 51 22 49 1 52 23 50 1 @SUBSTRUCTURE 1 noname 1