@MOLECULE 50343762 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 7.9153 1.5813 7.4867 O.2 1 noname -0.2747 2 C1 6.9842 1.2200 6.7350 C.2 1 noname 0.0382 3 N1 5.9122 0.5999 7.2468 N.3 1 noname -0.1344 4 N2 7.0581 1.4526 5.4175 N.3 1 noname -0.0587 5 C2 4.9141 0.2125 6.4411 C.2 1 noname -0.0036 6 C3 7.7662 2.5738 4.9382 C.3 1 noname 0.0011 7 C4 5.2268 -0.1404 5.0896 C.2 1 noname -0.0223 8 C5 3.5902 0.1714 6.9709 C.2 1 noname -0.0223 9 C6 7.6959 2.6063 3.4101 C.3 1 noname -0.0521 10 C7 4.1609 -0.5492 4.2317 C.2 1 noname -0.0122 11 C8 2.5340 -0.2407 6.0969 C.2 1 noname -0.0122 12 C9 2.8148 -0.5980 4.7223 C.2 1 noname -0.0185 13 C10 1.7713 -0.9906 3.8279 C.2 1 noname 0.0736 14 N3 0.4906 -0.9965 4.2964 N.2 1 noname -0.2283 15 N4 1.9403 -1.3834 2.5149 N.2 1 noname -0.2424 16 C11 -0.5868 -1.3763 3.5922 C.2 1 noname 0.0579 17 C12 0.8836 -1.7303 1.7397 C.2 1 noname 0.0416 18 N5 -1.7331 -1.4779 4.3012 N.3 1 noname -0.0891 19 C13 -0.4040 -1.7394 2.2464 C.2 1 noname 0.0142 20 C14 0.8349 -2.1577 0.3451 C.3 1 noname 0.0899 21 C15 -2.7227 -0.4207 4.3277 C.3 1 noname 0.0281 22 C16 -1.8226 -2.6021 5.2032 C.3 1 noname 0.0281 23 C17 -1.3316 -2.2011 1.2166 C.3 1 noname 0.0773 24 O2 -0.5656 -2.1192 0.0016 O.3 1 noname -0.3701 25 C18 -3.2866 -0.1416 5.7696 C.3 1 noname 0.0599 26 C19 -1.8509 -2.0748 6.6686 C.3 1 noname 0.0599 27 O3 -2.6000 -0.8232 6.8765 O.3 1 noname -0.3786 28 H1 5.8566 0.4245 8.2399 H 1 noname 0.1384 29 H2 6.5927 0.8007 4.8023 H 1 noname 0.1323 30 H3 7.2278 3.4405 5.3216 H 1 noname 0.0430 31 H4 8.8035 2.4050 5.2271 H 1 noname 0.0430 32 H5 6.2523 -0.0988 4.7225 H 1 noname 0.0639 33 H6 3.3925 0.4452 8.0072 H 1 noname 0.0639 34 H7 7.6782 1.5866 3.0254 H 1 noname 0.0243 35 H8 6.7906 3.1278 3.0991 H 1 noname 0.0243 36 H9 8.5687 3.1278 3.0173 H 1 noname 0.0243 37 H10 4.3753 -0.8248 3.1992 H 1 noname 0.0630 38 H11 1.5139 -0.2824 6.4789 H 1 noname 0.0630 39 H12 1.3429 -1.4034 -0.2559 H 1 noname 0.0634 40 H13 1.1572 -3.1980 0.3005 H 1 noname 0.0634 41 H14 -2.1787 0.4688 4.0100 H 1 noname 0.0459 42 H15 -3.5445 -0.8024 3.7219 H 1 noname 0.0459 43 H16 -2.7838 -3.0707 4.9922 H 1 noname 0.0459 44 H17 -0.8995 -3.1644 5.0624 H 1 noname 0.0459 45 H18 -1.5492 -3.2531 1.4015 H 1 noname 0.0619 46 H19 -2.1463 -1.4806 1.1446 H 1 noname 0.0619 47 H20 -3.1220 0.9170 5.9706 H 1 noname 0.0580 48 H21 -4.2966 -0.5506 5.7953 H 1 noname 0.0580 49 H22 -2.3939 -2.8157 7.2554 H 1 noname 0.0580 50 H23 -0.8230 -1.8211 6.9279 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 24 1 29 25 27 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1