@MOLECULE 69295636 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 -12.3896 7.7866 6.2836 O.3 1 noname -0.3949 2 O2 -8.0166 6.8963 0.7359 O.3 1 noname -0.3949 3 N1 -6.8233 2.7859 4.2377 N.3 1 noname -0.0814 4 N2 -12.7880 3.2602 3.5027 N.3 1 noname -0.0814 5 N3 -9.6110 -0.7354 4.5789 N.3 1 noname -0.0587 6 N4 -8.3909 1.1624 4.4850 N.2 1 noname -0.2304 7 N5 -10.6939 1.3999 4.2406 N.2 1 noname -0.2492 8 N6 -11.2646 5.0141 3.7910 N.2 1 noname -0.2299 9 N7 -9.0024 4.6534 4.1447 N.2 1 noname -0.2488 10 N8 -9.8004 6.8478 3.9065 N.3 1 noname -0.0557 11 C1 -6.3671 2.9413 2.8801 C.3 1 noname 0.0046 12 C2 -5.9176 2.7497 5.3671 C.3 1 noname 0.0046 13 C3 -4.4877 2.2023 5.0526 C.3 1 noname -0.0399 14 C4 -5.3771 1.7942 2.5380 C.3 1 noname -0.0399 15 C5 -13.1029 3.2960 2.0929 C.3 1 noname 0.0046 16 C6 -13.7756 2.9801 4.5251 C.3 1 noname 0.0046 17 C7 -4.3087 1.5315 3.6487 C.3 1 noname -0.0508 18 C8 -15.2098 3.4803 4.1644 C.3 1 noname -0.0399 19 C9 -14.1173 4.4512 1.8825 C.3 1 noname -0.0399 20 C10 -15.2843 4.4400 2.9264 C.3 1 noname -0.0508 21 C11 -10.1582 -1.5663 3.5368 C.3 1 noname 0.0060 22 C12 -8.8449 -1.2882 5.6735 C.3 1 noname 0.0060 23 C13 -8.1235 2.4634 4.3724 C.2 1 noname 0.0808 24 C14 -9.4239 -2.9483 3.3600 C.3 1 noname -0.0399 25 C15 -7.6202 -2.0434 5.0652 C.3 1 noname -0.0399 26 C16 -7.9757 -3.0637 3.9349 C.3 1 noname -0.0508 27 C17 -11.5428 3.6672 3.8430 C.2 1 noname 0.0809 28 C18 -10.5169 2.7468 4.1261 C.2 1 noname 0.0096 29 C19 -9.2170 3.3209 4.2280 C.2 1 noname 0.0094 30 C20 -9.6114 0.6061 4.4428 C.2 1 noname 0.0912 31 C21 -10.0182 5.5262 3.9469 C.2 1 noname 0.0913 32 C22 -9.5301 7.2393 2.5792 C.3 1 noname 0.0293 33 C23 -10.9443 7.5272 4.3732 C.3 1 noname 0.0293 34 C24 -8.2888 6.5021 2.0727 C.3 1 noname 0.0564 35 C25 -11.2376 7.1024 5.8135 C.3 1 noname 0.0564 36 H1 -6.3625 2.1631 6.1709 H 1 noname 0.0435 37 H2 -5.8035 3.7580 5.7649 H 1 noname 0.0435 38 H3 -7.2203 2.8988 2.2030 H 1 noname 0.0435 39 H4 -5.7896 3.8639 2.8233 H 1 noname 0.0435 40 H5 -4.1878 1.5010 5.8313 H 1 noname 0.0280 41 H6 -3.8363 3.0761 5.0437 H 1 noname 0.0280 42 H7 -5.9350 0.8777 2.3464 H 1 noname 0.0280 43 H8 -4.8791 2.0083 1.5923 H 1 noname 0.0280 44 H9 -13.8030 1.9080 4.7198 H 1 noname 0.0435 45 H10 -13.4140 3.4482 5.4406 H 1 noname 0.0435 46 H11 -13.5614 2.3518 1.7990 H 1 noname 0.0435 47 H12 -12.2254 3.5077 1.4820 H 1 noname 0.0435 48 H13 -4.1715 0.4574 3.7741 H 1 noname 0.0267 49 H14 -3.3581 1.9190 3.2824 H 1 noname 0.0267 50 H15 -15.8627 2.6232 3.9996 H 1 noname 0.0280 51 H16 -15.6455 3.9774 5.0311 H 1 noname 0.0280 52 H17 -14.5301 4.3932 0.8753 H 1 noname 0.0280 53 H18 -13.5679 5.3791 2.0414 H 1 noname 0.0280 54 H19 -16.2327 4.2932 2.4096 H 1 noname 0.0267 55 H20 -15.3068 5.4589 3.3128 H 1 noname 0.0267 56 H21 -9.4639 -1.9903 6.2320 H 1 noname 0.0435 57 H22 -8.4878 -0.5118 6.3500 H 1 noname 0.0435 58 H23 -11.2171 -1.7396 3.7287 H 1 noname 0.0435 59 H24 -10.1092 -0.9789 2.6200 H 1 noname 0.0435 60 H25 -7.0781 -2.5559 5.8600 H 1 noname 0.0280 61 H26 -7.0017 -1.2793 4.5944 H 1 noname 0.0280 62 H27 -10.0433 -3.7444 3.7731 H 1 noname 0.0280 63 H28 -9.3918 -3.1870 2.2969 H 1 noname 0.0280 64 H29 -7.8077 -4.0785 4.2954 H 1 noname 0.0267 65 H30 -7.2614 -2.8783 3.1327 H 1 noname 0.0267 66 H31 -11.7970 7.2800 3.7408 H 1 noname 0.0459 67 H32 -10.7671 8.6022 4.3404 H 1 noname 0.0459 68 H33 -10.3828 6.9921 1.9467 H 1 noname 0.0459 69 H34 -9.3529 8.3143 2.5463 H 1 noname 0.0459 70 H35 -8.4660 5.4271 2.1055 H 1 noname 0.0577 71 H36 -7.4361 6.7492 2.7051 H 1 noname 0.0577 72 H37 -11.4148 6.0274 5.8464 H 1 noname 0.0577 73 H38 -10.3849 7.3495 6.4460 H 1 noname 0.0577 74 H39 -12.5775 7.5145 7.2062 H 1 noname 0.2100 75 H40 -7.2215 6.4241 0.4115 H 1 noname 0.2100 @BOND 1 1 35 1 2 1 74 1 3 2 34 1 4 2 75 1 5 3 11 1 6 3 12 1 7 3 23 1 8 4 15 1 9 4 16 1 10 4 27 1 11 5 21 1 12 5 22 1 13 5 30 1 14 6 23 2 15 6 30 1 16 7 28 1 17 7 30 2 18 8 27 2 19 8 31 1 20 9 29 1 21 9 31 2 22 10 31 1 23 10 32 1 24 10 33 1 25 11 14 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 36 1 30 12 37 1 31 13 17 1 32 13 40 1 33 13 41 1 34 14 17 1 35 14 42 1 36 14 43 1 37 15 19 1 38 15 46 1 39 15 47 1 40 16 18 1 41 16 44 1 42 16 45 1 43 17 48 1 44 17 49 1 45 18 20 1 46 18 50 1 47 18 51 1 48 19 20 1 49 19 52 1 50 19 53 1 51 20 54 1 52 20 55 1 53 21 24 1 54 21 58 1 55 21 59 1 56 22 25 1 57 22 56 1 58 22 57 1 59 23 29 1 60 24 26 1 61 24 62 1 62 24 63 1 63 25 26 1 64 25 60 1 65 25 61 1 66 26 64 1 67 26 65 1 68 27 28 1 69 28 29 2 70 32 34 1 71 32 68 1 72 32 69 1 73 33 35 1 74 33 66 1 75 33 67 1 76 34 70 1 77 34 71 1 78 35 72 1 79 35 73 1 @SUBSTRUCTURE 1 noname 1