@MOLECULE 125264 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2628 3.3390 1.9363 O.3 1 noname -0.2487 2 C1 -1.0449 2.0197 2.1219 C.2 1 noname 0.0326 3 C2 -1.2390 3.6320 0.5471 C.3 1 noname 0.0440 4 N1 0.2498 1.5527 2.2796 N.2 1 noname -0.2277 5 C3 -2.1368 1.1283 2.1535 C.2 1 noname 0.0027 6 C4 0.5748 0.2179 2.4488 C.2 1 noname 0.0076 7 C5 -1.8194 -0.2397 2.3331 C.2 1 noname -0.0266 8 C6 -0.4753 -0.7347 2.4533 C.2 1 noname -0.0101 9 N2 -0.1943 -2.0822 2.5488 N.3 1 noname 0.0115 10 C7 -1.1567 -3.0543 2.5269 C.2 1 noname 0.0552 11 N3 -1.9570 -3.0901 1.4026 N.2 1 noname -0.2472 12 C8 -1.5120 -3.8029 3.6978 C.2 1 noname 0.0059 13 C9 -3.1555 -3.7478 1.3656 C.2 1 noname 0.0162 14 C10 -0.7372 -3.7163 4.8931 C.2 1 noname 0.0642 15 C11 -2.7524 -4.5159 3.6291 C.2 1 noname -0.0028 16 C12 -3.5980 -4.4611 2.4986 C.2 1 noname -0.0278 17 N4 0.6126 -3.4722 4.8281 N.2 1 noname -0.2500 18 C13 -1.2949 -3.8848 6.1922 C.2 1 noname 0.0373 19 C14 -4.8975 -5.1264 2.5033 C.3 1 noname 0.0698 20 C15 1.4660 -3.4429 5.9016 C.2 1 noname 0.0550 21 N5 -2.5429 -4.0967 6.6240 N.2 1 noname -0.2203 22 C16 -0.4178 -3.8832 7.2684 C.2 1 noname 0.1148 23 O2 -5.7001 -4.5901 3.5448 O.3 1 noname -0.3915 24 N6 0.9199 -3.6722 7.1301 N.2 1 noname -0.2291 25 C17 2.8924 -3.1785 5.7368 C.3 1 noname 0.0663 26 C18 -2.4422 -4.2569 7.9587 C.2 1 noname -0.0476 27 N7 -1.1603 -4.1333 8.3604 N.3 1 noname 0.0020 28 H1 -1.2293 2.7013 -0.0203 H 1 noname 0.0535 29 H2 -2.1246 4.2097 0.2824 H 1 noname 0.0535 30 H3 -0.3449 4.2097 0.3128 H 1 noname 0.0535 31 H4 -3.1643 1.4757 2.0455 H 1 noname 0.0667 32 H5 1.6180 -0.0721 2.5737 H 1 noname 0.0857 33 H6 -2.6490 -0.9450 2.3812 H 1 noname 0.0641 34 H7 0.7687 -2.3729 2.6396 H 1 noname 0.1358 35 H8 -3.7466 -3.7044 0.4508 H 1 noname 0.0843 36 H9 -3.0670 -5.1274 4.4748 H 1 noname 0.0635 37 H10 -5.3963 -4.8684 1.5691 H 1 noname 0.0615 38 H11 -4.7245 -6.1720 2.7581 H 1 noname 0.0615 39 H12 -6.0896 -5.3073 4.0503 H 1 noname 0.2105 40 H13 3.3614 -3.0916 6.7169 H 1 noname 0.0312 41 H14 3.3525 -3.9984 5.1853 H 1 noname 0.0312 42 H15 3.0281 -2.2482 5.1853 H 1 noname 0.0312 43 H16 -3.2828 -4.4588 8.6227 H 1 noname 0.1013 44 H17 -0.8183 -4.2135 9.3073 H 1 noname 0.1552 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 26 27 1 31 3 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 13 35 1 39 15 36 1 40 19 37 1 41 19 38 1 42 23 39 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1