@MOLECULE 102199117 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 10.1907 0.8675 3.1261 O.2 1 noname -0.2800 2 O2 6.3618 -2.9852 3.9270 O.2 1 noname -0.2880 3 O3 9.8497 -0.2984 8.2984 O.3 1 noname -0.2449 4 O4 12.2117 0.0247 8.1344 O.3 1 noname -0.2453 5 O5 7.9620 3.8254 4.1305 O.2 1 noname -0.2894 6 N1 8.5838 -2.2556 3.2868 N.3 1 noname -0.0471 7 N2 11.4553 -4.4940 3.1008 N.3 1 noname -0.0662 8 N3 8.0019 0.4127 4.0805 N.3 1 noname -0.0127 9 N4 7.7945 1.6176 4.4919 N.3 1 noname -0.0216 10 C1 8.9631 -1.1357 2.3470 C.3 1 noname 0.0973 11 C2 9.6959 -2.9430 4.0756 C.3 1 noname 0.0816 12 C3 10.1638 -1.4716 1.4379 C.3 1 noname -0.0009 13 C4 10.6260 -3.4334 3.0134 C.2 1 noname -0.0870 14 C5 10.8139 -2.7492 1.8077 C.2 1 noname -0.0198 15 C6 11.6462 -3.5523 1.0568 C.2 1 noname -0.0289 16 C7 9.1722 0.1454 3.1864 C.2 1 noname 0.0778 17 C8 10.4079 -2.1425 5.1505 C.2 1 noname -0.0442 18 C9 7.2377 -2.0937 3.9038 C.2 1 noname 0.0573 19 C10 12.0624 -4.6060 1.9068 C.2 1 noname -0.0860 20 C11 7.0601 -0.6753 4.5153 C.3 1 noname 0.0957 21 C12 12.0004 -3.4995 -0.3237 C.2 1 noname -0.0394 22 C13 9.6559 -1.6308 6.2571 C.2 1 noname -0.0077 23 C14 11.8347 -1.9138 5.1053 C.2 1 noname -0.0497 24 C15 12.9225 -5.6409 1.4459 C.2 1 noname -0.0437 25 C16 10.3638 -0.8800 7.2220 C.2 1 noname 0.0333 26 C17 12.8144 -4.5627 -0.8041 C.2 1 noname -0.0540 27 C18 12.5538 -1.1899 6.0782 C.2 1 noname -0.0154 28 C19 13.2829 -5.6008 0.0645 C.2 1 noname -0.0511 29 C20 11.7438 -0.6912 7.1134 C.2 1 noname 0.0309 30 C21 8.1630 2.6579 3.7319 C.2 1 noname 0.0623 31 C22 11.0221 0.2861 8.8991 C.3 1 noname 0.1587 32 C23 8.7993 2.4276 2.4381 C.3 1 noname 0.0108 33 H1 8.1477 -0.9144 1.6493 H 1 noname 0.0573 34 H2 9.2736 -3.8320 4.5614 H 1 noname 0.0588 35 H3 9.8320 -1.5197 0.4007 H 1 noname 0.0338 36 H4 10.8966 -0.6649 1.4194 H 1 noname 0.0338 37 H5 11.5875 -5.0643 3.8742 H 1 noname 0.1525 38 H6 7.0635 -0.7456 5.6030 H 1 noname 0.0548 39 H7 6.0307 -0.3443 4.3785 H 1 noname 0.0548 40 H8 11.6880 -2.7426 -0.9319 H 1 noname 0.0629 41 H9 8.6540 -1.8010 6.3446 H 1 noname 0.0654 42 H10 12.3550 -2.3015 4.3183 H 1 noname 0.0627 43 H11 13.2639 -6.3728 2.0690 H 1 noname 0.0642 44 H12 7.3718 1.7706 5.3514 H 1 noname 0.1512 45 H13 13.0706 -4.5863 -1.7911 H 1 noname 0.0622 46 H14 13.5621 -1.0426 6.0352 H 1 noname 0.0651 47 H15 13.8889 -6.3293 -0.3129 H 1 noname 0.0623 48 H16 11.1461 -0.1047 9.9090 H 1 noname 0.0892 49 H17 10.8848 1.3595 9.0299 H 1 noname 0.0892 50 H18 8.1927 2.8741 1.6503 H 1 noname 0.0325 51 H19 8.8899 1.3555 2.2635 H 1 noname 0.0325 52 H20 9.7904 2.8813 2.4348 H 1 noname 0.0325 @BOND 1 1 16 2 2 2 18 2 3 3 25 1 4 3 31 1 5 4 29 1 6 4 31 1 7 5 30 2 8 6 10 1 9 6 11 1 10 6 18 1 11 7 13 1 12 7 19 1 13 7 37 1 14 8 9 1 15 8 16 1 16 8 20 1 17 9 30 1 18 9 44 1 19 10 12 1 20 10 16 1 21 10 33 1 22 11 13 1 23 11 17 1 24 11 34 1 25 12 14 1 26 12 35 1 27 12 36 1 28 13 14 2 29 14 15 1 30 15 19 1 31 15 21 2 32 17 22 2 33 17 23 1 34 18 20 1 35 19 24 2 36 20 38 1 37 20 39 1 38 21 26 1 39 21 40 1 40 22 25 1 41 22 41 1 42 23 27 2 43 23 42 1 44 24 28 1 45 24 43 1 46 25 29 2 47 26 28 2 48 26 45 1 49 27 29 1 50 27 46 1 51 28 47 1 52 30 32 1 53 31 48 1 54 31 49 1 55 32 50 1 56 32 51 1 57 32 52 1 @SUBSTRUCTURE 1 noname 1