@MOLECULE 50314353 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.1037 -1.4834 -0.0935 O.2 1 noname -0.2792 2 C1 1.4839 -0.4100 -0.2552 C.2 1 noname 0.1082 3 C2 0.3109 0.1250 0.4144 C.2 1 noname 0.0287 4 C3 1.7097 0.6917 -1.1697 C.2 1 noname 0.0603 5 C4 -0.4052 -0.3946 1.5294 C.2 1 noname 0.0574 6 C5 -0.0791 1.3156 -0.2316 C.2 1 noname 0.0608 7 O2 0.7512 1.6365 -1.2357 O.3 1 noname -0.1810 8 C6 2.8439 0.7927 -1.8698 C.2 1 noname 0.0303 9 O3 -0.0170 -1.5229 2.1608 O.3 1 noname -0.2747 10 C7 -1.5572 0.3423 1.9446 C.2 1 noname 0.0003 11 C8 -1.2301 2.0547 0.1635 C.2 1 noname 0.0030 12 C9 3.3004 1.8520 -2.6498 C.2 1 noname -0.0168 13 C10 -1.9655 1.5381 1.2707 C.2 1 noname 0.0353 14 C11 4.4289 1.8878 -3.4662 C.2 1 noname -0.0334 15 C12 2.7686 3.1513 -2.6577 C.2 1 noname -0.0980 16 O4 -3.0698 2.1901 1.6925 O.3 1 noname -0.2805 17 C13 5.4084 0.9461 -3.9605 C.2 1 noname -0.0061 18 C14 4.5536 3.2363 -3.8412 C.2 1 noname 0.0770 19 N1 3.5457 3.9747 -3.3744 N.3 1 noname -0.0242 20 N2 5.3443 -0.4162 -3.7194 N.3 1 noname -0.1262 21 C15 6.4820 1.4476 -4.7697 C.2 1 noname -0.0624 22 N3 5.6063 3.6591 -4.6042 N.2 1 noname -0.2867 23 C16 3.3386 5.3523 -3.5924 C.3 1 noname -0.0597 24 C17 4.1444 -1.1582 -4.0775 C.3 1 noname 0.0159 25 C18 6.5031 -1.1290 -3.1990 C.3 1 noname 0.0159 26 C19 6.5767 2.8205 -5.0732 C.2 1 noname -0.0081 27 C20 4.4178 -2.6456 -4.5017 C.3 1 noname 0.0112 28 C21 6.9411 -2.1502 -4.2955 C.3 1 noname 0.0112 29 N4 5.8310 -2.9219 -4.9479 N.3 1 noname -0.3037 30 C22 6.1047 -4.3541 -4.8409 C.3 1 noname -0.0132 31 H1 3.4720 -0.0951 -1.7956 H 1 noname 0.0658 32 H2 -0.0627 -1.3901 3.1105 H 1 noname 0.2182 33 H3 -2.1378 -0.0160 2.7947 H 1 noname 0.0677 34 H4 -1.5316 2.9659 -0.3532 H 1 noname 0.0678 35 H5 1.8556 3.4831 -2.1634 H 1 noname 0.0798 36 H6 -3.0881 2.2009 2.6523 H 1 noname 0.2181 37 H7 7.2416 0.7715 -5.1621 H 1 noname 0.0655 38 H8 3.2615 5.8643 -2.6333 H 1 noname 0.0436 39 H9 4.1771 5.7610 -4.1563 H 1 noname 0.0436 40 H10 2.4169 5.4963 -4.1563 H 1 noname 0.0436 41 H11 3.5600 -1.1865 -3.1579 H 1 noname 0.0448 42 H12 3.7569 -0.6382 -4.9537 H 1 noname 0.0448 43 H13 7.2916 -0.3849 -3.0867 H 1 noname 0.0448 44 H14 6.1517 -1.6860 -2.3304 H 1 noname 0.0448 45 H15 7.3942 3.2306 -5.6662 H 1 noname 0.0840 46 H16 4.2840 -3.2519 -3.6058 H 1 noname 0.0443 47 H17 3.8047 -2.8331 -5.3832 H 1 noname 0.0443 48 H18 7.3783 -1.5616 -5.1020 H 1 noname 0.0443 49 H19 7.5392 -2.9057 -3.7860 H 1 noname 0.0443 50 H20 6.1586 -4.6361 -3.7894 H 1 noname 0.0394 51 H21 5.3056 -4.9140 -5.3268 H 1 noname 0.0394 52 H22 7.0539 -4.5799 -5.3268 H 1 noname 0.0394 @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 17 20 1 22 17 21 1 23 18 22 2 24 18 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 2 29 22 26 1 30 24 27 1 31 25 28 1 32 27 29 1 33 28 29 1 34 29 30 1 35 8 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 15 35 1 40 16 36 1 41 21 37 1 42 23 38 1 43 23 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 30 50 1 55 30 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1