@MOLECULE 136461 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3038 -4.1334 1.4379 O.2 1 noname -0.2291 2 C1 -0.5035 -4.3419 0.5006 C.2 1 noname 0.1410 3 O2 0.4346 -5.4076 0.4062 O.3 1 noname -0.1825 4 N1 -0.3550 -3.5628 -0.6736 N.3 1 noname -0.0696 5 C2 0.4965 -5.7059 -0.9910 C.3 1 noname 0.0852 6 C3 -0.2745 -2.1684 -0.6146 C.2 1 noname 0.0801 7 C4 -0.2517 -4.5413 -1.7356 C.3 1 noname 0.0529 8 C5 2.0202 -5.9116 -1.3038 C.3 1 noname -0.0244 9 N2 -0.6164 -1.4692 0.5227 N.2 1 noname -0.1912 10 C6 0.1906 -1.3908 -1.7211 C.2 1 noname 0.0215 11 C7 0.4205 -4.1861 -3.1101 C.3 1 noname -0.0340 12 C8 2.7382 -4.6324 -1.8770 C.3 1 noname -0.0507 13 C9 -0.4803 -0.1024 0.6219 C.2 1 noname 0.0194 14 C10 0.3668 0.0161 -1.5909 C.2 1 noname -0.0351 15 C11 1.9774 -3.9612 -3.0612 C.3 1 noname -0.0516 16 N3 0.0321 0.5928 -0.4062 N.3 1 noname -0.0587 17 C12 -0.7858 0.7856 1.6550 C.2 1 noname 0.0612 18 N4 0.0934 1.8450 -0.0919 N.2 1 noname -0.2971 19 C13 -1.3561 0.4624 2.9395 C.2 1 noname -0.0157 20 C14 -0.3920 2.0436 1.1521 C.2 1 noname 0.0444 21 C15 -1.6272 1.5025 3.8996 C.2 1 noname -0.0226 22 C16 -1.6266 -0.9205 3.2430 C.2 1 noname -0.0226 23 C17 -2.2187 1.1734 5.1430 C.2 1 noname -0.0105 24 C18 -2.2076 -1.2699 4.4755 C.2 1 noname -0.0105 25 C19 -2.5288 -0.2103 5.3827 C.2 1 noname -0.0068 26 C20 -3.3861 -0.5552 6.4587 C.2 1 noname 0.0894 27 N5 -3.5804 -1.7884 6.9749 N.2 1 noname -0.2830 28 N6 -4.2282 0.2921 7.0821 N.2 1 noname -0.1855 29 N7 -4.4987 -1.7054 7.8784 N.3 1 noname -0.0100 30 C21 -4.9144 -0.4344 7.9670 C.2 1 noname -0.0112 31 H1 -0.0274 -6.6287 -1.2402 H 1 noname 0.0627 32 H2 -1.2798 -4.6732 -2.0731 H 1 noname 0.0505 33 H3 2.4939 -6.1135 -0.3431 H 1 noname 0.0294 34 H4 2.0602 -6.6567 -2.0984 H 1 noname 0.0294 35 H5 0.4128 -1.8748 -2.6722 H 1 noname 0.0670 36 H6 0.2716 -5.0622 -3.7413 H 1 noname 0.0284 37 H7 -0.0043 -3.2257 -3.4018 H 1 noname 0.0284 38 H8 2.7343 -3.8985 -1.0712 H 1 noname 0.0267 39 H9 3.6838 -4.9793 -2.2938 H 1 noname 0.0267 40 H10 0.7546 0.6462 -2.3913 H 1 noname 0.0815 41 H11 2.3687 -4.4412 -3.9582 H 1 noname 0.0267 42 H12 2.1118 -2.8896 -2.9137 H 1 noname 0.0267 43 H13 -0.4529 3.0136 1.6455 H 1 noname 0.0864 44 H14 -1.3837 2.5429 3.6844 H 1 noname 0.0629 45 H15 -1.3888 -1.7115 2.5318 H 1 noname 0.0629 46 H16 -2.4256 1.9486 5.8808 H 1 noname 0.0630 47 H17 -2.4004 -2.3152 4.7169 H 1 noname 0.0630 48 H18 -4.8313 -2.4919 8.4179 H 1 noname 0.1766 49 H19 -5.6805 -0.0558 8.6436 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 7 4 1 7 5 8 1 8 5 7 1 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 12 15 1 17 13 16 1 18 13 17 2 19 14 16 1 20 16 18 1 21 17 19 1 22 17 20 1 23 18 20 2 24 19 21 2 25 19 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 2 32 26 28 1 33 27 29 1 34 28 30 2 35 29 30 1 36 5 31 1 37 7 32 1 38 8 33 1 39 8 34 1 40 10 35 1 41 11 36 1 42 11 37 1 43 12 38 1 44 12 39 1 45 14 40 1 46 15 41 1 47 15 42 1 48 20 43 1 49 21 44 1 50 22 45 1 51 23 46 1 52 24 47 1 53 29 48 1 54 30 49 1 @SUBSTRUCTURE 1 noname 1