@MOLECULE 35611 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.5415 -3.1178 1.0667 O.3 1 noname -0.3786 2 C1 2.4106 -2.0344 0.0930 C.3 1 noname 0.0599 3 C2 1.7771 -3.0455 2.3159 C.3 1 noname 0.0599 4 C3 0.9212 -1.6687 -0.2011 C.3 1 noname 0.0281 5 C4 0.3987 -2.3263 2.2026 C.3 1 noname 0.0281 6 N1 0.0462 -2.2311 0.8064 N.3 1 noname -0.0868 7 C5 -1.1208 -2.8103 0.4493 C.2 1 noname 0.0578 8 N2 -1.2002 -4.1680 0.3614 N.2 1 noname -0.2573 9 C6 -2.3134 -2.0846 0.2448 C.2 1 noname -0.0157 10 C7 -2.3613 -4.8602 0.1265 C.2 1 noname 0.0747 11 C8 -3.4869 -2.7802 0.0297 C.2 1 noname 0.1132 12 C9 -2.6152 -0.7293 0.2220 C.2 1 noname 0.0336 13 N3 -3.5023 -4.1301 -0.0242 N.2 1 noname -0.2417 14 C10 -2.3800 -6.2871 0.0680 C.2 1 noname -0.0077 15 N4 -4.4589 -1.8779 -0.0950 N.3 1 noname 0.0477 16 N5 -3.9406 -0.6953 -0.0040 N.2 1 noname -0.2883 17 C11 -3.6209 -6.9763 -0.1431 C.2 1 noname -0.0037 18 C12 -1.1495 -7.0164 0.2269 C.2 1 noname -0.0127 19 C13 -5.8414 -2.2205 -0.2182 C.3 1 noname -0.0043 20 C14 -3.5664 -8.3864 -0.1906 C.2 1 noname -0.0780 21 C15 -1.0972 -8.4304 0.1797 C.2 1 noname -0.0284 22 C16 -6.2356 -2.6818 -1.6671 C.3 1 noname -0.0195 23 C17 -6.7647 -1.1787 0.4894 C.3 1 noname -0.0195 24 N6 -4.5558 -9.2695 -0.3759 N.3 1 noname -0.0765 25 C18 -2.3470 -9.0694 -0.0354 C.2 1 noname -0.0214 26 C19 -7.5453 -2.0594 -2.2435 C.3 1 noname 0.0004 27 C20 -7.3057 -0.1316 -0.5227 C.3 1 noname 0.0004 28 C21 -4.0076 -10.5015 -0.3460 C.2 1 noname -0.1114 29 C22 -2.6272 -10.4231 -0.1352 C.2 1 noname -0.0365 30 N7 -7.8984 -0.6885 -1.7689 N.3 1 noname -0.2988 31 C23 -7.7213 0.2663 -2.8618 C.3 1 noname 0.0234 32 C24 -8.5905 -0.1021 -3.9755 C.2 1 noname -0.0487 33 C25 -8.5961 0.6637 -5.1355 C.2 1 noname -0.0531 34 C26 -9.4123 -1.2187 -3.8759 C.2 1 noname -0.0531 35 C27 -9.4237 0.3130 -6.1958 C.2 1 noname -0.0595 36 C28 -10.2399 -1.5694 -4.9362 C.2 1 noname -0.0595 37 C29 -10.2455 -0.8035 -6.0962 C.2 1 noname -0.0613 38 H1 2.8681 -1.1696 0.5734 H 1 noname 0.0580 39 H2 2.8345 -2.4337 -0.8284 H 1 noname 0.0580 40 H3 1.5696 -4.0858 2.5668 H 1 noname 0.0580 41 H4 2.3955 -2.4384 2.9770 H 1 noname 0.0580 42 H5 0.8164 -0.5886 -0.0986 H 1 noname 0.0459 43 H6 0.6350 -2.1580 -1.1321 H 1 noname 0.0459 44 H7 -0.3589 -2.9664 2.6546 H 1 noname 0.0459 45 H8 0.5200 -1.2991 2.5464 H 1 noname 0.0459 46 H9 -1.9525 0.1260 0.3536 H 1 noname 0.0865 47 H10 -4.5677 -6.4495 -0.2626 H 1 noname 0.0650 48 H11 -0.2177 -6.4748 0.3898 H 1 noname 0.0630 49 H12 -5.9051 -3.1248 0.3871 H 1 noname 0.0528 50 H13 -0.1662 -8.9845 0.2998 H 1 noname 0.0629 51 H14 -5.4368 -2.3223 -2.3158 H 1 noname 0.0299 52 H15 -6.4352 -3.7505 -1.5895 H 1 noname 0.0299 53 H16 -7.6319 -1.7297 0.8533 H 1 noname 0.0299 54 H17 -6.1340 -0.6308 1.1896 H 1 noname 0.0299 55 H18 -5.5317 -9.0481 -0.5126 H 1 noname 0.1522 56 H19 -7.3781 -1.9396 -3.3139 H 1 noname 0.0431 57 H20 -8.3617 -2.6872 -1.8863 H 1 noname 0.0431 58 H21 -8.1343 0.3738 -0.0266 H 1 noname 0.0431 59 H22 -6.4423 0.4411 -0.8614 H 1 noname 0.0431 60 H23 -4.5880 -11.4154 -0.4721 H 1 noname 0.0789 61 H24 -1.9168 -11.2466 -0.0635 H 1 noname 0.0642 62 H25 -8.0709 1.2318 -2.4964 H 1 noname 0.0481 63 H26 -6.6956 0.1556 -3.2137 H 1 noname 0.0481 64 H27 -7.9517 1.5393 -5.2136 H 1 noname 0.0626 65 H28 -9.4079 -1.8192 -2.9663 H 1 noname 0.0626 66 H29 -9.4281 0.9136 -7.1055 H 1 noname 0.0622 67 H30 -10.8843 -2.4450 -4.8581 H 1 noname 0.0622 68 H31 -10.8944 -1.0786 -6.9277 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 24 28 1 32 25 29 1 33 26 30 1 34 27 30 1 35 28 29 2 36 30 31 1 37 31 32 1 38 32 33 2 39 32 34 1 40 33 35 1 41 34 36 2 42 35 37 2 43 36 37 1 44 2 38 1 45 2 39 1 46 3 40 1 47 3 41 1 48 4 42 1 49 4 43 1 50 5 44 1 51 5 45 1 52 12 46 1 53 17 47 1 54 18 48 1 55 19 49 1 56 21 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 61 24 55 1 62 26 56 1 63 26 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 29 61 1 68 31 62 1 69 31 63 1 70 33 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 @SUBSTRUCTURE 1 noname 1