@MOLECULE 122457 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.1832 -3.3325 5.1610 O.2 1 noname -0.2306 2 C1 1.3739 -3.0265 5.3873 C.2 1 noname 0.1343 3 O2 2.0974 -3.1598 6.6007 O.3 1 noname -0.1857 4 N1 2.3356 -2.4547 4.4758 N.3 1 noname -0.1001 5 C2 3.2974 -3.7424 6.0963 C.3 1 noname 0.0746 6 C3 2.2000 -1.2881 3.6925 C.2 1 noname -0.0001 7 C4 3.4436 -3.3359 4.6192 C.3 1 noname 0.0526 8 C5 0.8872 -0.8503 3.3876 C.2 1 noname -0.0468 9 C6 3.2719 -0.4676 3.1792 C.2 1 noname 0.0266 10 C7 4.8619 -2.7976 4.3167 C.3 1 noname -0.0089 11 N2 0.6778 0.3096 2.7094 N.3 1 noname -0.1004 12 C8 3.0977 0.7329 2.4432 C.2 1 noname 0.0132 13 C9 6.0282 -3.6760 4.2400 C.2 1 noname -0.0542 14 C10 1.7281 1.0668 2.2593 C.2 1 noname 0.0027 15 C11 -0.5041 0.9059 2.4055 C.2 1 noname -0.0683 16 C12 7.2513 -2.9958 3.9523 C.2 1 noname -0.0568 17 C13 6.0129 -5.0849 4.5215 C.2 1 noname -0.0568 18 N3 1.2694 2.1537 1.6404 N.2 1 noname -0.2264 19 C14 -1.8630 0.4474 2.7339 C.2 1 noname -0.0043 20 C15 -0.0772 2.0702 1.7221 C.2 1 noname 0.0232 21 C16 8.4931 -3.6996 4.0074 C.2 1 noname -0.0604 22 C17 7.2501 -5.7970 4.5868 C.2 1 noname -0.0604 23 C18 -3.0276 1.1841 2.3387 C.2 1 noname 0.0080 24 C19 -2.1406 -0.7643 3.4688 C.2 1 noname 0.0147 25 C20 8.4737 -5.0893 4.3428 C.2 1 noname -0.0616 26 N4 -4.2842 0.7145 2.6605 N.2 1 noname -0.2137 27 C21 -3.4350 -1.2570 3.8056 C.2 1 noname 0.0649 28 C22 -4.5146 -0.4506 3.3602 C.2 1 noname 0.0818 29 O3 -3.6199 -2.4028 4.4952 O.3 1 noname -0.2581 30 O4 -5.7831 -0.8292 3.6250 O.3 1 noname -0.2341 31 C23 -3.6466 -2.1188 5.8863 C.3 1 noname 0.0425 32 C24 -6.2639 -1.6457 2.5674 C.3 1 noname 0.0441 33 H1 4.1094 -3.2829 6.6598 H 1 noname 0.0590 34 H2 3.1448 -4.8207 6.1412 H 1 noname 0.0590 35 H3 3.3205 -4.0948 3.8466 H 1 noname 0.0505 36 H4 0.0097 -1.4247 3.6846 H 1 noname 0.0813 37 H5 4.2996 -0.7811 3.3627 H 1 noname 0.0641 38 H6 4.8048 -2.3878 3.3083 H 1 noname 0.0333 39 H7 5.1076 -2.1472 5.1562 H 1 noname 0.0333 40 H8 3.9243 1.3323 2.0615 H 1 noname 0.0660 41 H9 7.2371 -1.9379 3.6902 H 1 noname 0.0625 42 H10 5.0711 -5.6089 4.6841 H 1 noname 0.0625 43 H11 -0.7275 2.8345 1.2965 H 1 noname 0.0860 44 H12 9.4329 -3.1884 3.7986 H 1 noname 0.0622 45 H13 7.2603 -6.8620 4.8187 H 1 noname 0.0622 46 H14 -2.9564 2.1191 1.7830 H 1 noname 0.0847 47 H15 -1.2928 -1.3636 3.8007 H 1 noname 0.0659 48 H16 9.4201 -5.6253 4.4146 H 1 noname 0.0622 49 H17 -3.6575 -3.0531 6.4477 H 1 noname 0.0535 50 H18 -2.7617 -1.5427 6.1566 H 1 noname 0.0535 51 H19 -4.5413 -1.5427 6.1224 H 1 noname 0.0535 52 H20 -6.1424 -2.6954 2.8348 H 1 noname 0.0535 53 H21 -7.3194 -1.4343 2.3962 H 1 noname 0.0535 54 H22 -5.6991 -1.4343 1.6595 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 12 14 1 17 13 16 2 18 13 17 1 19 14 18 2 20 15 19 1 21 15 20 2 22 16 21 1 23 17 22 2 24 18 20 1 25 19 23 2 26 19 24 1 27 21 25 2 28 22 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 29 1 33 27 28 1 34 28 30 1 35 29 31 1 36 30 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 12 40 1 45 16 41 1 46 17 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 31 49 1 54 31 50 1 55 31 51 1 56 32 52 1 57 32 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1