@MOLECULE 136507 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2400 -4.1588 1.5782 O.2 1 noname -0.2289 2 C1 -0.4385 -4.3749 0.6437 C.2 1 noname 0.1415 3 O2 0.5664 -5.3779 0.5553 O.3 1 noname -0.1843 4 N1 -0.3100 -3.6792 -0.5870 N.3 1 noname -0.0672 5 C2 0.2875 -5.9170 -0.7340 C.3 1 noname 0.0800 6 C3 -0.2633 -2.2787 -0.6613 C.2 1 noname 0.0804 7 C4 -0.1218 -4.6992 -1.5936 C.3 1 noname 0.0921 8 N2 -0.7316 -1.5265 0.3960 N.2 1 noname -0.1907 9 C5 0.3140 -1.5682 -1.7602 C.2 1 noname 0.0221 10 C6 0.7687 -4.3652 -2.7348 C.2 1 noname 0.0125 11 C7 -0.6132 -0.1679 0.4040 C.2 1 noname 0.0184 12 C8 0.4572 -0.1681 -1.7185 C.2 1 noname -0.0350 13 N3 0.1337 -4.1233 -3.9422 N.2 1 noname -0.2439 14 C9 2.1665 -4.0715 -2.5935 C.2 1 noname -0.0161 15 N4 -0.0136 0.4715 -0.6171 N.3 1 noname -0.0589 16 C10 -1.0306 0.7942 1.3256 C.2 1 noname 0.0611 17 C11 0.7269 -3.5330 -5.0388 C.2 1 noname -0.0003 18 C12 2.8004 -3.4419 -3.7045 C.2 1 noname -0.0386 19 N5 0.0087 1.7466 -0.4095 N.2 1 noname -0.2970 20 C13 -1.7306 0.5819 2.5497 C.2 1 noname -0.0277 21 C14 -0.6025 2.0084 0.7547 C.2 1 noname 0.0444 22 C15 2.0920 -3.1552 -4.9082 C.2 1 noname -0.0262 23 C16 -2.0841 1.7233 3.3587 C.2 1 noname -0.0256 24 C17 -2.0619 -0.7639 2.9305 C.2 1 noname -0.0256 25 C18 -2.7500 1.5216 4.5729 C.2 1 noname -0.0241 26 C19 -2.7197 -0.9757 4.1324 C.2 1 noname -0.0241 27 C20 -3.0397 0.1715 4.9353 C.2 1 noname -0.0118 28 C21 -3.8870 -0.0855 6.0327 C.2 1 noname -0.0332 29 N6 -4.1081 -1.3138 6.5494 N.2 1 noname -0.2368 30 N7 -4.8014 0.7973 6.4905 N.3 1 noname -0.0439 31 C22 -5.3011 -1.2498 7.1380 C.2 1 noname 0.0067 32 C23 -5.7252 0.0655 7.1036 C.2 1 noname -0.0813 33 H1 1.2284 -6.3172 -1.1116 H 1 noname 0.0594 34 H2 -0.5749 -6.5727 -0.6147 H 1 noname 0.0594 35 H3 -1.0300 -4.8107 -2.1860 H 1 noname 0.0569 36 H4 0.6515 -2.1043 -2.6472 H 1 noname 0.0670 37 H5 0.9214 0.4070 -2.5196 H 1 noname 0.0815 38 H6 2.7197 -4.3148 -1.6864 H 1 noname 0.0642 39 H7 0.1527 -3.3749 -5.9517 H 1 noname 0.0839 40 H8 3.8541 -3.1727 -3.6317 H 1 noname 0.0623 41 H9 -0.7271 3.0132 1.1585 H 1 noname 0.0864 42 H10 2.5951 -2.6461 -5.7303 H 1 noname 0.0638 43 H11 -1.8473 2.7419 3.0513 H 1 noname 0.0629 44 H12 -1.8143 -1.6237 2.3080 H 1 noname 0.0629 45 H13 -3.0273 2.3682 5.2010 H 1 noname 0.0630 46 H14 -2.9726 -1.9931 4.4310 H 1 noname 0.0630 47 H15 -4.7956 1.8026 6.3937 H 1 noname 0.1537 48 H16 -5.8264 -2.1047 7.5636 H 1 noname 0.0853 49 H17 -6.6559 0.4683 7.5031 H 1 noname 0.0806 @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 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 2 24 18 22 1 25 19 21 2 26 20 23 2 27 20 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 1 37 31 32 2 38 5 33 1 39 5 34 1 40 7 35 1 41 9 36 1 42 12 37 1 43 14 38 1 44 17 39 1 45 18 40 1 46 21 41 1 47 22 42 1 48 23 43 1 49 24 44 1 50 25 45 1 51 26 46 1 52 30 47 1 53 31 48 1 54 32 49 1 @SUBSTRUCTURE 1 noname 1