@MOLECULE 35604 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.5260 -3.1409 1.0760 O.3 1 noname -0.3786 2 C1 2.4029 -2.0432 0.1175 C.3 1 noname 0.0599 3 C2 1.7568 -3.0834 2.3227 C.3 1 noname 0.0599 4 C3 0.9160 -1.6681 -0.1777 C.3 1 noname 0.0281 5 C4 0.3811 -2.3581 2.2139 C.3 1 noname 0.0281 6 N1 0.0342 -2.2411 0.8180 N.3 1 noname -0.0868 7 C5 -1.1325 -2.8125 0.4479 C.2 1 noname 0.0579 8 N2 -1.2147 -4.1676 0.3404 N.2 1 noname -0.2568 9 C6 -2.3239 -2.0828 0.2481 C.2 1 noname -0.0151 10 C7 -2.3751 -4.8595 0.0905 C.2 1 noname 0.0748 11 C8 -3.4965 -2.7727 0.0183 C.2 1 noname 0.1132 12 C9 -2.6194 -0.7267 0.2437 C.2 1 noname 0.0337 13 N3 -3.5148 -4.1248 -0.0550 N.2 1 noname -0.2412 14 C10 -2.3901 -6.2890 0.0124 C.2 1 noname 0.0015 15 N4 -4.4655 -1.8666 -0.0973 N.3 1 noname 0.0477 16 N5 -3.9431 -0.6845 0.0128 N.2 1 noname -0.2883 17 C11 -3.6350 -6.9845 -0.2149 C.2 1 noname 0.0135 18 C12 -1.1480 -7.0026 0.1694 C.2 1 noname 0.0135 19 C13 -5.8485 -2.1973 -0.2312 C.3 1 noname -0.0043 20 C14 -3.6129 -8.4027 -0.2863 C.2 1 noname 0.0099 21 C15 -1.1642 -8.4169 0.0922 C.2 1 noname 0.0099 22 C16 -6.2373 -2.6346 -1.6882 C.3 1 noname -0.0195 23 C17 -6.7693 -1.1614 0.4875 C.3 1 noname -0.0195 24 N6 -2.3869 -9.0215 -0.1300 N.2 1 noname -0.2370 25 C18 -7.5422 -1.9994 -2.2606 C.3 1 noname 0.0004 26 C19 -7.3032 -0.0975 -0.5116 C.3 1 noname 0.0004 27 N7 -7.8929 -0.6336 -1.7685 N.3 1 noname -0.2988 28 C20 -7.7058 0.3358 -2.8468 C.3 1 noname 0.0234 29 C21 -8.5701 -0.0134 -3.9705 C.2 1 noname -0.0487 30 C22 -8.5662 0.7688 -5.1195 C.2 1 noname -0.0531 31 C23 -9.3968 -1.1280 -3.8913 C.2 1 noname -0.0531 32 C24 -9.3890 0.4363 -6.1894 C.2 1 noname -0.0595 33 C25 -10.2196 -1.4605 -4.9611 C.2 1 noname -0.0595 34 C26 -10.2157 -0.6783 -6.1102 C.2 1 noname -0.0613 35 H1 2.8613 -1.1870 0.6124 H 1 noname 0.0580 36 H2 2.8295 -2.4306 -0.8077 H 1 noname 0.0580 37 H3 1.5450 -4.1264 2.5582 H 1 noname 0.0580 38 H4 2.3746 -2.4876 2.9945 H 1 noname 0.0580 39 H5 0.8146 -0.5891 -0.0606 H 1 noname 0.0459 40 H6 0.6322 -2.1434 -1.1166 H 1 noname 0.0459 41 H7 -0.3805 -3.0023 2.6534 H 1 noname 0.0459 42 H8 0.5042 -1.3364 2.5732 H 1 noname 0.0459 43 H9 -1.9538 0.1239 0.3903 H 1 noname 0.0865 44 H10 -4.5764 -6.4475 -0.3309 H 1 noname 0.0646 45 H11 -0.2081 -6.4791 0.3442 H 1 noname 0.0646 46 H12 -5.9204 -3.1091 0.3618 H 1 noname 0.0528 47 H13 -4.5098 -8.9984 -0.4559 H 1 noname 0.0839 48 H14 -0.2636 -9.0212 0.2005 H 1 noname 0.0839 49 H15 -5.4345 -2.2675 -2.3275 H 1 noname 0.0299 50 H16 -6.4405 -3.7038 -1.6280 H 1 noname 0.0299 51 H17 -7.6397 -1.7140 0.8412 H 1 noname 0.0299 52 H18 -6.1383 -0.6262 1.1971 H 1 noname 0.0299 53 H19 -7.3703 -1.8655 -3.3286 H 1 noname 0.0431 54 H20 -8.3621 -2.6293 -1.9153 H 1 noname 0.0431 55 H21 -8.1322 0.4031 -0.0114 H 1 noname 0.0431 56 H22 -6.4367 0.4773 -0.8385 H 1 noname 0.0431 57 H23 -8.0538 1.2975 -2.4698 H 1 noname 0.0481 58 H24 -6.6786 0.2260 -3.1945 H 1 noname 0.0481 59 H25 -7.9179 1.6428 -5.1816 H 1 noname 0.0626 60 H26 -9.3998 -1.7414 -2.9903 H 1 noname 0.0626 61 H27 -9.3859 1.0497 -7.0904 H 1 noname 0.0622 62 H28 -10.8679 -2.3345 -4.8990 H 1 noname 0.0622 63 H29 -10.8609 -0.9390 -6.9491 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 2 27 21 24 1 28 22 25 1 29 23 26 1 30 25 27 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 34 2 39 33 34 1 40 2 35 1 41 2 36 1 42 3 37 1 43 3 38 1 44 4 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 12 43 1 49 17 44 1 50 18 45 1 51 19 46 1 52 20 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 28 57 1 63 28 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 68 34 63 1 @SUBSTRUCTURE 1 noname 1