@MOLECULE 50316271 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 12.0470 -6.7757 1.2482 O.2 1 noname -0.2761 2 C1 10.8560 -6.4783 1.0124 C.2 1 noname 0.0342 3 N1 10.3097 -5.3966 1.5842 N.3 1 noname -0.1352 4 N2 10.1256 -7.2413 0.1878 N.3 1 noname -0.0687 5 C2 9.0329 -5.0779 1.3315 C.2 1 noname -0.0033 6 C3 8.1107 -6.1337 1.0352 C.2 1 noname -0.0223 7 C4 8.6528 -3.6974 1.3700 C.2 1 noname -0.0223 8 C5 6.7527 -5.7894 0.7625 C.2 1 noname -0.0118 9 C6 7.2986 -3.3728 1.0963 C.2 1 noname -0.0118 10 C7 6.3328 -4.4101 0.7846 C.2 1 noname -0.0185 11 C8 4.9783 -4.0626 0.5117 C.2 1 noname 0.0746 12 N3 4.6288 -2.7415 0.5059 N.2 1 noname -0.2583 13 N4 3.9819 -4.9697 0.2814 N.2 1 noname -0.2427 14 C9 3.3732 -2.2752 0.3271 C.2 1 noname 0.0576 15 C10 2.7041 -4.5572 0.0826 C.2 1 noname 0.1132 16 N5 3.1861 -0.9495 0.4737 N.3 1 noname -0.0868 17 C11 2.3601 -3.2188 0.1087 C.2 1 noname -0.0167 18 N6 1.5631 -5.2160 -0.1314 N.3 1 noname 0.0477 19 C12 3.2042 -0.0963 -0.6944 C.3 1 noname 0.0281 20 C13 3.1890 -0.4698 1.8334 C.3 1 noname 0.0281 21 C14 0.9909 -3.1007 -0.0556 C.2 1 noname 0.0335 22 N7 0.5774 -4.3807 -0.1854 N.2 1 noname -0.2883 23 C15 1.5204 -6.6239 -0.3617 C.3 1 noname -0.0043 24 C16 3.9739 1.2297 -0.3969 C.3 1 noname 0.0599 25 C17 4.4788 0.3927 1.9661 C.3 1 noname 0.0599 26 C18 1.5996 -7.4446 0.9863 C.3 1 noname -0.0195 27 C19 0.3826 -7.0091 -1.3780 C.3 1 noname -0.0195 28 O2 4.8440 1.1796 0.7801 O.3 1 noname -0.3786 29 C20 0.5789 -8.6268 1.1226 C.3 1 noname 0.0004 30 C21 -0.9294 -7.4145 -0.6452 C.3 1 noname 0.0004 31 N8 -0.7495 -8.4213 0.4528 N.3 1 noname -0.2988 32 C22 -1.7823 -8.2244 1.4686 C.3 1 noname 0.0234 33 C23 -1.8484 -9.4014 2.3299 C.2 1 noname -0.0487 34 C24 -2.7626 -9.4466 3.3761 C.2 1 noname -0.0531 35 C25 -0.9972 -10.4768 2.1038 C.2 1 noname -0.0531 36 C26 -2.8256 -10.5672 4.1960 C.2 1 noname -0.0595 37 C27 -1.0602 -11.5974 2.9238 C.2 1 noname -0.0595 38 C28 -1.9744 -11.6426 3.9699 C.2 1 noname -0.0613 39 H1 10.8602 -4.8215 2.2058 H 1 noname 0.1384 40 H2 9.2185 -6.9240 -0.1229 H 1 noname 0.1285 41 H3 10.4821 -8.1338 -0.1229 H 1 noname 0.1285 42 H4 8.4346 -7.1743 1.0176 H 1 noname 0.0639 43 H5 9.3751 -2.9146 1.6016 H 1 noname 0.0639 44 H6 6.0364 -6.5795 0.5374 H 1 noname 0.0630 45 H7 6.9996 -2.3250 1.1255 H 1 noname 0.0630 46 H8 3.7703 -0.6506 -1.4430 H 1 noname 0.0459 47 H9 2.1602 0.1572 -0.8780 H 1 noname 0.0459 48 H10 2.3196 0.1802 1.9323 H 1 noname 0.0459 49 H11 3.2871 -1.3493 2.4698 H 1 noname 0.0459 50 H12 0.3760 -2.2010 -0.0777 H 1 noname 0.0865 51 H13 2.4600 -6.8107 -0.8815 H 1 noname 0.0528 52 H14 4.6558 1.3943 -1.2312 H 1 noname 0.0580 53 H15 3.2251 1.9818 -0.1486 H 1 noname 0.0580 54 H16 4.2752 1.1407 2.7323 H 1 noname 0.0580 55 H17 5.3074 -0.3043 2.0913 H 1 noname 0.0580 56 H18 2.5837 -7.9133 0.9866 H 1 noname 0.0299 57 H19 1.3309 -6.7408 1.7741 H 1 noname 0.0299 58 H20 0.1487 -6.1041 -1.9386 H 1 noname 0.0299 59 H21 0.7246 -7.9017 -1.9019 H 1 noname 0.0299 60 H22 1.0214 -9.4744 0.5994 H 1 noname 0.0431 61 H23 0.3416 -8.7048 2.1836 H 1 noname 0.0431 62 H24 -1.2921 -6.5161 -0.1456 H 1 noname 0.0431 63 H25 -1.5526 -7.9154 -1.3861 H 1 noname 0.0431 64 H26 -1.4541 -7.3948 2.0949 H 1 noname 0.0481 65 H27 -2.7350 -8.1663 0.9423 H 1 noname 0.0481 66 H28 -3.4301 -8.6033 3.5534 H 1 noname 0.0626 67 H29 -0.2804 -10.4414 1.2835 H 1 noname 0.0626 68 H30 -3.5424 -10.6027 5.0164 H 1 noname 0.0622 69 H31 -0.3927 -12.4407 2.7465 H 1 noname 0.0622 70 H32 -2.0238 -12.5214 4.6129 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 2 18 15 18 1 19 15 17 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 25 1 27 21 22 2 28 23 26 1 29 23 27 1 30 24 28 1 31 25 28 1 32 26 29 1 33 27 30 1 34 29 31 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 34 36 1 41 35 37 2 42 36 38 2 43 37 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 6 42 1 48 7 43 1 49 8 44 1 50 9 45 1 51 19 46 1 52 19 47 1 53 20 48 1 54 20 49 1 55 21 50 1 56 23 51 1 57 24 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 29 60 1 66 29 61 1 67 30 62 1 68 30 63 1 69 32 64 1 70 32 65 1 71 34 66 1 72 35 67 1 73 36 68 1 74 37 69 1 75 38 70 1 @SUBSTRUCTURE 1 noname 1