@MOLECULE 50315445 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.0617 -1.5232 -0.1221 O.2 1 noname -0.2792 2 C1 1.4590 -0.4335 -0.2310 C.2 1 noname 0.1082 3 C2 0.3649 0.1373 0.5297 C.2 1 noname 0.0287 4 C3 1.6275 0.6610 -1.1537 C.2 1 noname 0.0597 5 C4 -0.3092 -0.3875 1.6678 C.2 1 noname 0.0574 6 C5 -0.0018 1.3698 -0.0498 C.2 1 noname 0.0608 7 O2 0.7664 1.6860 -1.0982 O.3 1 noname -0.1810 8 C6 2.6624 0.6774 -1.9963 C.2 1 noname 0.0244 9 O3 0.0556 -1.5574 2.2342 O.3 1 noname -0.2747 10 C7 -1.3934 0.3914 2.1787 C.2 1 noname 0.0003 11 C8 -1.0798 2.1547 0.4452 C.2 1 noname 0.0030 12 C9 3.1191 1.7559 -2.7372 C.2 1 noname -0.0374 13 C10 -1.7741 1.6340 1.5764 C.2 1 noname 0.0353 14 C11 4.1699 1.7222 -3.6365 C.2 1 noname -0.0225 15 C12 2.8179 3.1185 -2.5510 C.2 1 noname -0.0949 16 O4 -2.8124 2.3268 2.0908 O.3 1 noname -0.2805 17 C13 4.4374 3.0687 -3.9900 C.2 1 noname -0.1008 18 C14 4.9856 0.6451 -4.0875 C.2 1 noname -0.0035 19 N1 3.6116 3.8834 -3.3245 N.3 1 noname -0.0712 20 C15 1.7911 3.6296 -1.6477 C.3 1 noname 0.0096 21 C16 5.5380 3.4338 -4.8137 C.2 1 noname -0.0345 22 C17 6.0841 1.0030 -4.9184 C.2 1 noname 0.0095 23 C18 6.3683 2.3598 -5.2469 C.2 1 noname -0.0160 24 O5 6.8796 0.0290 -5.4094 O.3 1 noname -0.2765 25 C19 7.9438 -0.2156 -4.5016 C.3 1 noname 0.0423 26 H1 3.1816 -0.2766 -2.0876 H 1 noname 0.0658 27 H2 0.0290 -1.4721 3.1900 H 1 noname 0.2182 28 H3 -1.9427 0.0294 3.0478 H 1 noname 0.0677 29 H4 -1.3583 3.1021 -0.0164 H 1 noname 0.0678 30 H5 -2.7716 2.2996 3.0496 H 1 noname 0.2181 31 H6 4.7815 -0.3900 -3.8135 H 1 noname 0.0657 32 H7 3.5911 4.8908 -3.3934 H 1 noname 0.1524 33 H8 2.1048 3.4735 -0.6155 H 1 noname 0.0293 34 H9 1.6476 4.6952 -1.8266 H 1 noname 0.0293 35 H10 0.8544 3.1018 -1.8266 H 1 noname 0.0293 36 H11 5.7323 4.4689 -5.0946 H 1 noname 0.0643 37 H12 7.2492 2.5833 -5.8488 H 1 noname 0.0650 38 H13 7.5757 -0.1310 -3.4791 H 1 noname 0.0535 39 H14 8.3369 -1.2191 -4.6644 H 1 noname 0.0535 40 H15 8.7355 0.5157 -4.6644 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 21 23 2 26 22 24 1 27 22 23 1 28 24 25 1 29 8 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 16 30 1 34 18 31 1 35 19 32 1 36 20 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 23 37 1 41 25 38 1 42 25 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1