@MOLECULE 86295191 73 74 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8047 -2.5893 -0.2745 O.2 1 noname -0.2900 2 O2 -0.3274 -4.7933 -3.0516 O.2 1 noname -0.2899 3 O3 -7.2697 -5.1971 -2.4460 O.2 1 noname -0.2923 4 O4 -0.9921 -7.3857 1.8136 O.2 1 noname -0.2972 5 O5 2.7078 -12.4259 -1.0757 O.3 1 noname -0.2861 6 N1 -1.9396 -4.9573 -1.5223 N.3 1 noname -0.0663 7 N2 -4.7217 -4.3324 -1.3843 N.3 1 noname -0.0661 8 N3 -0.3248 -6.9612 -0.2947 N.3 1 noname -0.0729 9 N4 -1.0828 1.0845 -1.5177 N.2 1 noname -0.2644 10 N5 -7.5954 -6.0017 -0.3913 N.3 1 noname -0.0851 11 N6 -0.9700 3.2784 -1.5666 N.3 1 noname -0.1342 12 N7 0.7456 2.1217 -0.6252 N.3 1 noname -0.1342 13 C1 -2.4257 -3.6577 -1.8217 C.3 1 noname 0.0878 14 C2 -1.3771 -2.5958 -1.3710 C.3 1 noname -0.0271 15 C3 -1.8110 -1.1592 -1.7747 C.3 1 noname -0.0314 16 C4 -0.3740 -6.8027 -1.7232 C.3 1 noname 0.0917 17 C5 -3.6916 -3.4919 -1.1323 C.2 1 noname 0.0494 18 C6 -5.9719 -4.1677 -0.7242 C.3 1 noname 0.0915 19 C7 -0.8583 -5.4591 -2.1197 C.2 1 noname 0.0495 20 C8 0.9727 -7.0546 -2.4223 C.3 1 noname -0.0035 21 C9 -5.8871 -4.1295 0.8634 C.3 1 noname -0.0035 22 C10 -0.7193 -0.2241 -1.2542 C.3 1 noname 0.0419 23 C11 1.4575 -8.5083 -2.0742 C.2 1 noname -0.0660 24 C12 -7.1642 -3.7502 1.5302 C.2 1 noname -0.0541 25 C13 -6.9567 -5.1674 -1.2350 C.2 1 noname 0.0415 26 C14 2.2858 -8.7970 -0.9231 C.2 1 noname -0.0475 27 C15 1.0476 -9.6759 -2.8304 C.2 1 noname -0.0475 28 C16 -1.2674 -7.4163 0.5849 C.2 1 noname 0.0390 29 C17 -7.1904 -3.8402 2.9455 C.2 1 noname -0.0567 30 C18 -8.3370 -3.3222 0.8454 C.2 1 noname -0.0567 31 C19 2.6962 -10.0921 -0.5864 C.2 1 noname -0.0312 32 C20 1.4594 -10.9735 -2.5027 C.2 1 noname -0.0312 33 C21 2.2897 -11.1765 -1.3849 C.2 1 noname -0.0019 34 C22 -8.3908 -3.5883 3.6389 C.2 1 noname -0.0604 35 C23 -9.5471 -3.1650 1.5281 C.2 1 noname -0.0604 36 C24 -2.6046 -7.9554 0.2624 C.3 1 noname 0.0095 37 C25 -9.5671 -3.2770 2.9226 C.2 1 noname -0.0616 38 C26 -0.4247 2.1417 -1.2278 C.2 1 noname -0.1445 39 H1 -2.5893 -3.5477 -2.9040 H 1 noname 0.0566 40 H2 -1.2392 -2.6856 -0.2904 H 1 noname 0.0288 41 H3 -0.3841 -2.7498 -1.7888 H 1 noname 0.0288 42 H4 -2.7574 -0.8013 -1.3368 H 1 noname 0.0286 43 H5 -1.9020 -1.1009 -2.8665 H 1 noname 0.0286 44 H6 -1.0930 -7.4893 -2.1416 H 1 noname 0.0569 45 H7 -2.3502 -5.4592 -0.8221 H 1 noname 0.1318 46 H8 -6.3071 -3.2000 -1.0974 H 1 noname 0.0569 47 H9 0.8784 -6.9757 -3.5145 H 1 noname 0.0337 48 H10 1.7343 -6.3145 -2.1403 H 1 noname 0.0337 49 H11 -4.6059 -5.0283 -2.0608 H 1 noname 0.1319 50 H12 -5.1617 -3.4378 1.3057 H 1 noname 0.0337 51 H13 -5.5356 -5.1138 1.1984 H 1 noname 0.0337 52 H14 -0.6311 -0.3714 -0.1707 H 1 noname 0.0515 53 H15 0.2324 -0.4650 -1.7471 H 1 noname 0.0515 54 H16 0.4793 -6.7040 0.1259 H 1 noname 0.1318 55 H17 2.5732 -8.0261 -0.3127 H 1 noname 0.0626 56 H18 0.4175 -9.5579 -3.6314 H 1 noname 0.0626 57 H19 -6.3429 -4.0917 3.4650 H 1 noname 0.0625 58 H20 -8.3627 -3.1349 -0.1656 H 1 noname 0.0625 59 H21 3.2858 -10.2346 0.2354 H 1 noname 0.0650 60 H22 1.1531 -11.7620 -3.0773 H 1 noname 0.0650 61 H23 -7.3426 -5.9990 0.5466 H 1 noname 0.1271 62 H24 -8.2872 -6.6148 -0.6986 H 1 noname 0.1271 63 H25 -8.3897 -3.6662 4.6549 H 1 noname 0.0622 64 H26 -10.4133 -2.9866 0.9959 H 1 noname 0.0622 65 H27 -3.1654 -7.3011 -0.3857 H 1 noname 0.0324 66 H28 -3.1625 -8.1190 1.1844 H 1 noname 0.0324 67 H29 -2.4783 -8.8760 -0.3074 H 1 noname 0.0324 68 H30 -10.4503 -3.1505 3.4235 H 1 noname 0.0622 69 H31 1.0625 3.0304 -0.5040 H 1 noname 0.1267 70 H32 0.6564 1.6923 0.2400 H 1 noname 0.1267 71 H33 -0.3887 4.0079 -1.3006 H 1 noname 0.1267 72 H34 -1.8278 3.3703 -1.1232 H 1 noname 0.1267 73 H35 2.3403 -13.0630 -1.7233 H 1 noname 0.2181 @BOND 1 1 17 2 2 2 19 2 3 3 25 2 4 4 28 2 5 5 33 1 6 5 73 1 7 13 6 1 8 6 19 1 9 6 45 1 10 7 17 1 11 18 7 1 12 7 49 1 13 16 8 1 14 8 28 1 15 8 54 1 16 9 22 1 17 9 38 2 18 10 25 1 19 10 61 1 20 10 62 1 21 11 38 1 22 11 71 1 23 11 72 1 24 12 38 1 25 12 69 1 26 12 70 1 27 13 14 1 28 13 17 1 29 13 39 1 30 14 15 1 31 14 40 1 32 14 41 1 33 15 22 1 34 15 42 1 35 15 43 1 36 16 19 1 37 16 20 1 38 16 44 1 39 18 21 1 40 18 25 1 41 18 46 1 42 20 23 1 43 20 47 1 44 20 48 1 45 21 24 1 46 21 50 1 47 21 51 1 48 22 52 1 49 22 53 1 50 23 26 2 51 23 27 1 52 24 29 2 53 24 30 1 54 26 31 1 55 26 55 1 56 27 32 2 57 27 56 1 58 28 36 1 59 29 34 1 60 29 57 1 61 30 35 2 62 30 58 1 63 31 33 2 64 31 59 1 65 32 33 1 66 32 60 1 67 34 37 2 68 34 63 1 69 35 37 1 70 35 64 1 71 36 65 1 72 36 66 1 73 36 67 1 74 37 68 1 @SUBSTRUCTURE 1 noname 1