@MOLECULE 71463596 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 -6.2300 -0.0654 1.0851 O.3 1 noname -0.1994 2 O2 -8.9739 -0.8783 -1.1763 O.3 1 noname -0.3765 3 O3 -11.4433 -0.2446 -3.7846 O.3 1 noname -0.3765 4 O4 -5.8668 -1.4771 2.8020 O.2 1 noname -0.2486 5 O5 -14.1872 -1.0574 -6.0460 O.3 1 noname -0.3821 6 N1 3.5079 3.2009 3.5458 N.3 1 noname -0.1349 7 N2 -2.4432 -1.5603 3.0530 N.1 1 noname -0.1762 8 C1 5.4710 4.1523 1.7209 C.3 1 noname -0.0508 9 C2 5.8260 2.8530 2.5226 C.3 1 noname -0.0400 10 C3 4.4736 5.1780 2.3542 C.3 1 noname -0.0400 11 C4 4.7220 2.3932 3.5315 C.3 1 noname 0.0031 12 C5 3.7196 4.6441 3.6122 C.3 1 noname 0.0031 13 C6 2.2166 2.6411 3.4775 C.2 1 noname -0.0292 14 C7 1.3416 3.1177 2.4509 C.2 1 noname -0.0534 15 C8 1.7048 1.6251 4.3674 C.2 1 noname -0.0624 16 C9 0.0285 2.6225 2.3199 C.2 1 noname -0.0395 17 C10 -0.4537 1.5815 3.2280 C.2 1 noname -0.0629 18 C11 0.3872 1.0704 4.2720 C.2 1 noname -0.0496 19 C12 -0.8206 3.1586 1.3035 C.2 1 noname -0.0425 20 C13 -1.7935 1.0700 3.0800 C.2 1 noname -0.0369 21 C14 -2.6160 1.6226 2.0518 C.2 1 noname -0.0383 22 C15 -2.1448 2.6527 1.1844 C.2 1 noname -0.0404 23 C16 -3.8831 1.1541 1.8951 C.2 1 noname 0.0254 24 C17 -4.1696 -0.1064 2.2081 C.2 1 noname 0.1033 25 C18 -5.4367 -0.5749 2.0513 C.2 1 noname 0.1254 26 C19 -7.2257 -0.8785 0.4819 C.3 1 noname 0.0802 27 C20 -7.9781 -0.0652 -0.5732 C.3 1 noname 0.0709 28 C21 -9.6722 -0.1234 -2.1555 C.3 1 noname 0.0702 29 C22 -10.7450 -0.9995 -2.8054 C.3 1 noname 0.0702 30 C23 -3.2656 -0.8678 2.6505 C.1 1 noname 0.1002 31 C24 -12.4391 -1.0577 -4.3878 C.3 1 noname 0.0702 32 C25 -13.1915 -0.2443 -5.4428 C.3 1 noname 0.0697 33 C26 -14.8855 -0.3025 -7.0252 C.3 1 noname 0.0357 34 H1 5.1279 3.8809 0.7225 H 1 noname 0.0267 35 H2 6.4025 4.6796 1.5153 H 1 noname 0.0267 36 H3 3.7493 5.4921 1.6026 H 1 noname 0.0280 37 H4 5.0222 6.0614 2.6810 H 1 noname 0.0280 38 H5 6.0409 2.0432 1.8254 H 1 noname 0.0280 39 H6 6.7231 3.0298 3.1159 H 1 noname 0.0280 40 H7 2.7575 5.1487 3.7005 H 1 noname 0.0434 41 H8 4.3924 4.8302 4.4493 H 1 noname 0.0434 42 H9 4.4635 1.3522 3.3377 H 1 noname 0.0434 43 H10 5.1654 2.4044 4.5271 H 1 noname 0.0434 44 H11 1.6745 3.8298 1.8010 H 1 noname 0.0645 45 H12 2.3174 1.2822 5.1073 H 1 noname 0.0639 46 H13 0.0630 0.3477 4.9146 H 1 noname 0.0629 47 H14 -0.4842 3.8891 0.6762 H 1 noname 0.0629 48 H15 -2.1442 0.3339 3.6928 H 1 noname 0.0635 49 H16 -2.7657 3.0315 0.4693 H 1 noname 0.0629 50 H17 -4.5923 1.7514 1.5480 H 1 noname 0.0644 51 H18 -7.9258 -1.2210 1.2440 H 1 noname 0.0597 52 H19 -6.7540 -1.7396 0.0086 H 1 noname 0.0597 53 H20 -8.4499 0.7959 -0.0998 H 1 noname 0.0590 54 H21 -7.2781 0.2773 -1.3352 H 1 noname 0.0590 55 H22 -10.1439 0.7377 -1.6822 H 1 noname 0.0590 56 H23 -8.9721 0.2191 -2.9176 H 1 noname 0.0590 57 H24 -11.4451 -1.3420 -2.0433 H 1 noname 0.0590 58 H25 -10.2733 -1.8606 -3.2787 H 1 noname 0.0590 59 H26 -13.1391 -1.4002 -3.6257 H 1 noname 0.0590 60 H27 -11.9673 -1.9188 -4.8611 H 1 noname 0.0590 61 H28 -13.6632 0.6168 -4.9695 H 1 noname 0.0590 62 H29 -12.4914 0.0982 -6.2049 H 1 noname 0.0590 63 H30 -15.6499 -0.9266 -7.4882 H 1 noname 0.0529 64 H31 -15.3573 0.5586 -6.5519 H 1 noname 0.0529 65 H32 -14.1855 0.0400 -7.7873 H 1 noname 0.0529 @BOND 1 1 25 1 2 1 26 1 3 2 27 1 4 2 28 1 5 3 29 1 6 3 31 1 7 4 25 2 8 5 32 1 9 5 33 1 10 6 11 1 11 6 12 1 12 6 13 1 13 7 30 3 14 8 9 1 15 8 10 1 16 8 34 1 17 8 35 1 18 9 11 1 19 9 38 1 20 9 39 1 21 10 12 1 22 10 36 1 23 10 37 1 24 11 42 1 25 11 43 1 26 12 40 1 27 12 41 1 28 13 14 2 29 13 15 1 30 14 16 1 31 14 44 1 32 15 18 2 33 15 45 1 34 16 17 2 35 16 19 1 36 17 18 1 37 17 20 1 38 18 46 1 39 19 22 2 40 19 47 1 41 20 21 2 42 20 48 1 43 21 22 1 44 21 23 1 45 22 49 1 46 23 24 2 47 23 50 1 48 24 25 1 49 24 30 1 50 26 27 1 51 26 51 1 52 26 52 1 53 27 53 1 54 27 54 1 55 28 29 1 56 28 55 1 57 28 56 1 58 29 57 1 59 29 58 1 60 31 32 1 61 31 59 1 62 31 60 1 63 32 61 1 64 32 62 1 65 33 63 1 66 33 64 1 67 33 65 1 @SUBSTRUCTURE 1 noname 1