@MOLECULE 50314350 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 5.5096 -2.1310 -0.3824 O.2 1 noname -0.2789 2 C1 5.3419 -2.7118 -1.4765 C.2 1 noname 0.1111 3 C2 5.6131 -4.0502 -1.9345 C.2 1 noname 0.0421 4 C3 4.8140 -2.2965 -2.7260 C.2 1 noname 0.0604 5 C4 5.5027 -5.2850 -1.2430 C.2 1 noname 0.0474 6 C5 5.7779 -4.0082 -3.3358 C.2 1 noname 0.0508 7 O2 5.4838 -2.7694 -3.8054 O.3 1 noname -0.1827 8 C6 3.6836 -1.5791 -2.6873 C.2 1 noname 0.0303 9 O3 5.1695 -5.3360 0.0643 O.3 1 noname -0.2765 10 C7 5.7616 -6.4748 -1.9986 C.2 1 noname -0.0267 11 C8 6.0091 -5.1767 -4.1222 C.2 1 noname -0.0239 12 C9 2.9388 -0.9892 -3.6783 C.2 1 noname -0.0167 13 C10 6.0297 -6.4050 -3.4055 C.2 1 noname -0.0231 14 C11 1.8460 -0.1369 -3.5088 C.2 1 noname -0.0332 15 C12 3.2554 -0.9773 -5.0427 C.2 1 noname -0.0980 16 C13 0.9729 0.2458 -2.4249 C.2 1 noname -0.0060 17 C14 1.6932 0.4899 -4.7533 C.2 1 noname 0.0771 18 N1 2.4921 -0.0711 -5.6757 N.3 1 noname -0.0242 19 N2 0.9329 -0.3816 -1.1942 N.3 1 noname -0.1244 20 C15 0.1024 1.3651 -2.6335 C.2 1 noname -0.0622 21 N3 0.8386 1.5390 -4.9083 N.2 1 noname -0.2864 22 C16 2.5237 0.2341 -7.0519 C.3 1 noname -0.0597 23 C17 -0.3312 -0.9989 -0.7307 C.3 1 noname 0.0296 24 C18 2.1430 -0.3088 -0.3693 C.3 1 noname 0.0296 25 C19 0.0551 2.0130 -3.8903 C.2 1 noname -0.0080 26 C20 -0.3338 -1.2621 0.8193 C.3 1 noname 0.0712 27 C21 1.8912 -0.7222 1.1199 C.3 1 noname 0.0712 28 O4 0.5479 -0.3130 1.4712 O.3 1 noname -0.3721 29 C22 0.3400 -2.6004 1.1662 C.3 1 noname -0.0229 30 C23 1.8360 -2.2501 1.3154 C.3 1 noname -0.0229 31 H1 3.3038 -1.4536 -1.6733 H 1 noname 0.0658 32 H2 5.0990 -6.2525 0.3410 H 1 noname 0.2182 33 H3 5.7546 -7.4429 -1.4979 H 1 noname 0.0650 34 H4 6.1601 -5.1337 -5.2008 H 1 noname 0.0650 35 H5 6.2580 -7.3207 -3.9510 H 1 noname 0.0624 36 H6 3.9998 -1.5936 -5.5468 H 1 noname 0.0798 37 H7 -0.5323 1.7285 -1.8253 H 1 noname 0.0655 38 H8 2.5370 -0.6905 -7.6290 H 1 noname 0.0436 39 H9 1.6396 0.8145 -7.3157 H 1 noname 0.0436 40 H10 3.4190 0.8145 -7.2749 H 1 noname 0.0436 41 H11 -1.1009 -0.2543 -0.9335 H 1 noname 0.0461 42 H12 -0.3692 -1.9703 -1.2237 H 1 noname 0.0461 43 H13 2.8185 -1.0478 -0.8002 H 1 noname 0.0461 44 H14 2.4173 0.7462 -0.3700 H 1 noname 0.0461 45 H15 -0.5842 2.8764 -4.0741 H 1 noname 0.0840 46 H16 -1.3584 -1.1794 1.1817 H 1 noname 0.0616 47 H17 2.6517 -0.2544 1.7450 H 1 noname 0.0616 48 H18 -0.0291 -2.9159 2.1421 H 1 noname 0.0294 49 H19 0.2346 -3.2595 0.3045 H 1 noname 0.0294 50 H20 2.3723 -2.7123 0.4866 H 1 noname 0.0294 51 H21 2.1296 -2.4661 2.3426 H 1 noname 0.0294 @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 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 26 29 1 33 27 30 1 34 27 28 1 35 29 30 1 36 8 31 1 37 9 32 1 38 10 33 1 39 11 34 1 40 13 35 1 41 15 36 1 42 20 37 1 43 22 38 1 44 22 39 1 45 22 40 1 46 23 41 1 47 23 42 1 48 24 43 1 49 24 44 1 50 25 45 1 51 26 46 1 52 27 47 1 53 29 48 1 54 29 49 1 55 30 50 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1