@MOLECULE 136426 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2661 -4.2460 1.6689 O.2 1 noname -0.2293 2 C1 -0.5276 -4.3927 0.6712 C.2 1 noname 0.1401 3 O2 0.4644 -5.3852 0.4333 O.3 1 noname -0.1849 4 N1 -0.4649 -3.6086 -0.5173 N.3 1 noname -0.0698 5 C2 0.2356 -5.7305 -0.9329 C.3 1 noname 0.0746 6 C3 -0.2798 -2.2264 -0.5243 C.2 1 noname 0.0801 7 C4 -0.4796 -4.5553 -1.5971 C.3 1 noname 0.0523 8 N2 -0.6809 -1.5397 0.6022 N.2 1 noname -0.1912 9 C5 0.3224 -1.5129 -1.6124 C.2 1 noname 0.0215 10 C6 0.1952 -4.3504 -2.9775 C.3 1 noname -0.0281 11 C7 -0.4965 -0.1981 0.6656 C.2 1 noname 0.0194 12 C8 0.4925 -0.1216 -1.5165 C.2 1 noname -0.0351 13 C9 -0.0456 -5.5833 -3.8509 C.3 1 noname -0.0612 14 C10 1.6994 -4.1478 -2.7848 C.3 1 noname -0.0612 15 N3 0.0662 0.4716 -0.3678 N.3 1 noname -0.0587 16 C11 -0.7949 0.7104 1.6709 C.2 1 noname 0.0612 17 N4 0.1439 1.7314 -0.1176 N.2 1 noname -0.2971 18 C12 -1.3854 0.4334 2.9351 C.2 1 noname -0.0156 19 C13 -0.3673 1.9258 1.1121 C.2 1 noname 0.0444 20 C14 -1.6080 1.5262 3.8400 C.2 1 noname -0.0226 21 C15 -1.7221 -0.9212 3.2699 C.2 1 noname -0.0226 22 C16 -2.1581 1.2724 5.1100 C.2 1 noname -0.0104 23 C17 -2.2667 -1.1962 4.5301 C.2 1 noname -0.0104 24 C18 -2.4876 -0.0904 5.4117 C.2 1 noname -0.0068 25 C19 -3.2780 -0.3848 6.5354 C.2 1 noname 0.0915 26 N5 -3.5005 -1.6223 7.0277 N.2 1 noname -0.2753 27 N6 -4.0954 0.4975 7.1383 N.2 1 noname -0.1831 28 N7 -4.5499 -1.5431 7.7672 N.3 1 noname 0.0010 29 C20 -4.9376 -0.2595 7.8493 C.2 1 noname -0.0042 30 C21 -5.1919 -2.6314 8.3928 C.3 1 noname 0.1215 31 C22 -5.6362 -3.5829 7.3785 C.2 1 noname 0.1450 32 O3 -5.2088 -4.7575 7.3935 O.2 1 noname -0.2487 33 O4 -6.5086 -3.1942 6.4244 O.3 1 noname -0.2133 34 H1 1.2216 -5.8307 -1.3867 H 1 noname 0.0590 35 H2 -0.4464 -6.5807 -0.9178 H 1 noname 0.0590 36 H3 -1.5347 -4.5375 -1.8702 H 1 noname 0.0504 37 H4 0.6515 -2.0291 -2.5142 H 1 noname 0.0670 38 H5 -0.2223 -3.4743 -3.4737 H 1 noname 0.0314 39 H6 0.9409 0.4785 -2.3082 H 1 noname 0.0815 40 H7 -0.2153 -6.4519 -3.2145 H 1 noname 0.0234 41 H8 -0.9200 -5.4176 -4.4802 H 1 noname 0.0234 42 H9 0.8269 -5.7588 -4.4802 H 1 noname 0.0234 43 H10 1.9284 -4.1170 -1.7195 H 1 noname 0.0234 44 H11 2.2396 -4.9731 -3.2488 H 1 noname 0.0234 45 H12 2.0020 -3.2091 -3.2488 H 1 noname 0.0234 46 H13 -0.4257 2.9086 1.5798 H 1 noname 0.0864 47 H14 -1.3588 2.5504 3.5624 H 1 noname 0.0629 48 H15 -1.5645 -1.7401 2.5680 H 1 noname 0.0629 49 H16 -2.3197 2.0845 5.8188 H 1 noname 0.0630 50 H17 -2.5071 -2.2216 4.8112 H 1 noname 0.0630 51 H18 -5.7995 0.1096 8.4052 H 1 noname 0.1031 52 H19 -4.4305 -3.1283 8.9940 H 1 noname 0.0599 53 H20 -6.0834 -2.2245 8.8701 H 1 noname 0.0599 54 H21 -7.2997 -2.8417 6.8386 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 1 34 28 29 1 35 30 31 1 36 31 32 2 37 31 33 1 38 5 34 1 39 5 35 1 40 7 36 1 41 9 37 1 42 10 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 14 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 23 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1