@MOLECULE 50362925 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7614 2.8140 -4.4466 O.2 1 noname -0.2499 2 C1 -5.0207 2.4852 -5.3983 C.2 1 noname 0.1387 3 N1 -3.6720 2.5162 -5.3759 N.3 1 noname -0.0778 4 N2 -5.4527 2.0469 -6.6004 N.3 1 noname -0.0857 5 C2 -3.2384 2.1360 -6.5963 C.2 1 noname 0.0949 6 C3 -2.8829 2.7437 -4.2090 C.3 1 noname 0.0166 7 C4 -4.3646 1.8295 -7.3490 C.2 1 noname 0.0843 8 N3 -2.0169 1.9210 -7.1652 N.2 1 noname -0.2007 9 C5 -2.5536 1.3885 -3.5024 C.3 1 noname -0.0276 10 N4 -4.2510 1.3775 -8.6290 N.2 1 noname -0.2044 11 C6 -1.8435 1.4456 -8.4553 C.2 1 noname 0.0499 12 C7 -1.8878 1.6025 -2.0935 C.3 1 noname -0.0492 13 C8 -1.8299 0.3873 -4.4784 C.3 1 noname -0.0492 14 C9 -3.0326 1.1855 -9.2111 C.2 1 noname 0.0373 15 C10 -0.5194 1.2570 -8.9879 C.2 1 noname -0.0273 16 C11 -0.7731 0.5692 -1.7115 C.3 1 noname -0.0530 17 C12 -0.2862 0.4171 -4.3620 C.3 1 noname -0.0530 18 C13 0.5600 2.0936 -8.5153 C.2 1 noname -0.0270 19 C14 -0.2357 0.2581 -10.0027 C.2 1 noname -0.0270 20 C15 0.1760 0.1685 -2.8938 C.3 1 noname -0.0533 21 C16 1.8785 1.9642 -9.0511 C.2 1 noname -0.0385 22 C17 1.0733 0.1171 -10.5446 C.2 1 noname -0.0385 23 C18 2.1074 0.9792 -10.0610 C.2 1 noname -0.0288 24 C19 3.4493 0.8476 -10.6212 C.3 1 noname 0.0842 25 O2 3.5778 1.7026 -11.7477 O.3 1 noname -0.3856 26 C20 3.6823 -0.6019 -11.0518 C.3 1 noname -0.0321 27 C21 4.4839 1.2382 -9.5638 C.3 1 noname -0.0321 28 H1 -6.4112 1.9076 -6.8864 H 1 noname 0.1401 29 H2 -1.9502 3.1695 -4.5788 H 1 noname 0.0443 30 H3 -3.5228 3.3260 -3.5459 H 1 noname 0.0443 31 H4 -3.4906 0.8867 -3.2606 H 1 noname 0.0316 32 H5 -1.3816 2.5660 -2.1527 H 1 noname 0.0270 33 H6 -2.6857 1.4497 -1.3668 H 1 noname 0.0270 34 H7 -2.1279 -0.6130 -4.1643 H 1 noname 0.0270 35 H8 -2.0540 0.7309 -5.4882 H 1 noname 0.0270 36 H9 -3.0100 0.8366 -10.2435 H 1 noname 0.0863 37 H10 -0.1394 1.0754 -0.9832 H 1 noname 0.0267 38 H11 -1.3002 -0.3436 -1.4340 H 1 noname 0.0267 39 H12 0.0804 -0.4250 -4.9490 H 1 noname 0.0267 40 H13 0.0194 1.4322 -4.6153 H 1 noname 0.0267 41 H14 0.3760 2.8368 -7.7395 H 1 noname 0.0629 42 H15 -1.0239 -0.4013 -10.3662 H 1 noname 0.0629 43 H16 1.0536 0.8035 -2.7727 H 1 noname 0.0266 44 H17 0.2722 -0.9146 -2.8176 H 1 noname 0.0266 45 H18 2.6896 2.6012 -8.6981 H 1 noname 0.0626 46 H19 1.2786 -0.6315 -11.3099 H 1 noname 0.0626 47 H20 3.6686 1.1726 -12.5429 H 1 noname 0.2112 48 H21 3.7836 -1.2317 -10.1680 H 1 noname 0.0263 49 H22 2.8360 -0.9446 -11.6471 H 1 noname 0.0263 50 H23 4.5934 -0.6621 -11.6471 H 1 noname 0.0263 51 H24 4.0651 1.0801 -8.5700 H 1 noname 0.0263 52 H25 5.3761 0.6237 -9.6841 H 1 noname 0.0263 53 H26 4.7475 2.2889 -9.6841 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 24 27 1 31 4 28 1 32 6 29 1 33 6 30 1 34 9 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1