@MOLECULE 112500532 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 5.7005 3.2651 0.9980 O.2 1 noname -0.2883 2 O2 10.9011 2.1443 -0.3598 O.2 1 noname -0.2885 3 O3 8.9517 6.8746 3.1497 O.3 1 noname -0.2449 4 O4 6.9671 3.5580 5.2199 O.3 1 noname -0.3919 5 O5 7.1113 8.2967 2.6012 O.3 1 noname -0.2453 6 N1 8.6980 3.0435 -0.8262 N.3 1 noname -0.0476 7 N2 7.8599 2.5371 1.8439 N.3 1 noname -0.0562 8 N3 8.0286 5.4270 -3.5022 N.3 1 noname -0.0662 9 C1 7.3568 2.3818 -0.6156 C.3 1 noname 0.0960 10 C2 8.7202 4.5145 -1.2350 C.3 1 noname 0.0816 11 C3 6.3459 2.6596 -1.7477 C.3 1 noname -0.0009 12 C4 7.9124 4.5401 -2.4922 C.2 1 noname -0.0870 13 C5 6.8375 3.6716 -2.7100 C.2 1 noname -0.0198 14 C6 6.8354 2.7876 0.7820 C.2 1 noname 0.0542 15 C7 9.7775 2.5082 0.0497 C.2 1 noname 0.0565 16 C8 6.4209 3.9209 -4.0006 C.2 1 noname -0.0289 17 C9 9.3296 2.4594 1.5377 C.3 1 noname 0.0801 18 C10 8.2549 5.5438 -0.2215 C.2 1 noname -0.0442 19 C11 7.1520 5.0483 -4.4483 C.2 1 noname -0.0860 20 C12 7.4321 2.3683 3.1768 C.3 1 noname 0.0322 21 C13 5.5310 3.2008 -4.8513 C.2 1 noname -0.0394 22 C14 8.9515 5.6654 1.0242 C.2 1 noname -0.0077 23 C15 7.1477 6.4317 -0.4966 C.2 1 noname -0.0497 24 C16 6.9851 5.5731 -5.7598 C.2 1 noname -0.0437 25 C17 7.3980 3.7280 3.8776 C.3 1 noname 0.0645 26 C18 8.4689 6.6285 1.9383 C.2 1 noname 0.0333 27 C19 5.4029 3.6875 -6.1818 C.2 1 noname -0.0540 28 C20 6.6772 7.4145 0.3980 C.2 1 noname -0.0154 29 C21 6.0982 4.8596 -6.6226 C.2 1 noname -0.0511 30 C22 7.3878 7.4505 1.6105 C.2 1 noname 0.0309 31 C23 6.4274 4.6557 3.1440 C.3 1 noname -0.0377 32 C24 8.0939 7.9454 3.5907 C.3 1 noname 0.1587 33 H1 7.4545 1.2905 -0.6004 H 1 noname 0.0572 34 H2 9.7485 4.7780 -1.5143 H 1 noname 0.0588 35 H3 5.4021 2.9953 -1.3179 H 1 noname 0.0338 36 H4 6.1263 1.7589 -2.3211 H 1 noname 0.0338 37 H5 9.7543 1.5769 2.0162 H 1 noname 0.0532 38 H6 9.8624 3.2224 2.1053 H 1 noname 0.0532 39 H7 8.6276 6.1890 -3.5385 H 1 noname 0.1525 40 H8 6.4341 1.9301 3.1853 H 1 noname 0.0462 41 H9 8.1236 1.7074 3.6995 H 1 noname 0.0462 42 H10 5.0158 2.3834 -4.5243 H 1 noname 0.0629 43 H11 9.7599 5.0826 1.2417 H 1 noname 0.0654 44 H12 6.6762 6.3412 -1.3965 H 1 noname 0.0627 45 H13 7.4729 6.4143 -6.0678 H 1 noname 0.0642 46 H14 8.3960 4.1662 3.8691 H 1 noname 0.0610 47 H15 4.8012 3.1897 -6.8379 H 1 noname 0.0622 48 H16 5.8981 8.0379 0.1864 H 1 noname 0.0651 49 H17 5.9566 5.1929 -7.5761 H 1 noname 0.0623 50 H18 6.7581 4.7862 2.1136 H 1 noname 0.0257 51 H19 5.4294 4.2174 3.1525 H 1 noname 0.0257 52 H20 6.4031 5.6243 3.6432 H 1 noname 0.0257 53 H21 6.9453 4.4289 5.6687 H 1 noname 0.2104 54 H22 7.5921 7.6526 4.5130 H 1 noname 0.0892 55 H23 8.6875 8.8188 3.8610 H 1 noname 0.0892 @BOND 1 1 14 2 2 2 15 2 3 3 26 1 4 3 32 1 5 4 25 1 6 4 53 1 7 5 30 1 8 5 32 1 9 6 9 1 10 6 10 1 11 6 15 1 12 7 14 1 13 7 17 1 14 7 20 1 15 8 12 1 16 8 19 1 17 8 39 1 18 9 11 1 19 9 14 1 20 9 33 1 21 10 12 1 22 10 18 1 23 10 34 1 24 11 13 1 25 11 35 1 26 11 36 1 27 12 13 2 28 13 16 1 29 15 17 1 30 16 19 1 31 16 21 2 32 17 37 1 33 17 38 1 34 18 22 2 35 18 23 1 36 19 24 2 37 20 25 1 38 20 40 1 39 20 41 1 40 21 27 1 41 21 42 1 42 22 26 1 43 22 43 1 44 23 28 2 45 23 44 1 46 24 29 1 47 24 45 1 48 25 31 1 49 25 46 1 50 26 30 2 51 27 29 2 52 27 47 1 53 28 30 1 54 28 48 1 55 29 49 1 56 31 50 1 57 31 51 1 58 31 52 1 59 32 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1