@MOLECULE 92135819 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.1652 -5.5667 -7.8277 Cl 1 noname -0.0642 2 F1 -0.0691 -3.4608 -8.1577 F 1 noname -0.1617 3 O1 4.8320 -3.6932 -3.1004 O.3 1 noname -0.3785 4 O2 3.1335 -3.1302 0.1396 O.3 1 noname -0.2607 5 O3 1.3613 -7.6186 0.1732 O.2 1 noname -0.2806 6 N1 1.5520 -5.4636 -0.3422 N.3 1 noname -0.1311 7 N2 -0.7353 -0.4605 -0.9891 N.2 1 noname -0.2502 8 N3 -2.3323 -3.5413 -3.1238 N.3 1 noname 0.0048 9 N4 -2.4963 -1.4067 -2.2482 N.2 1 noname -0.2406 10 N5 -3.4002 -8.5586 -0.0890 N.3 1 noname -0.3162 11 C1 3.9247 -2.9161 -1.0670 C.3 1 noname 0.0898 12 C2 5.4284 -3.0310 -0.8565 C.3 1 noname -0.0003 13 C3 3.8072 -3.9866 -2.1736 C.3 1 noname 0.0736 14 C4 5.9487 -3.4507 -2.2449 C.3 1 noname 0.0494 15 C5 1.8005 -3.0355 -0.1989 C.2 1 noname 0.0511 16 C6 1.1416 -4.1991 -0.6755 C.2 1 noname 0.0240 17 C7 1.1521 -1.7809 -0.2616 C.2 1 noname 0.0347 18 C8 -0.6637 -2.7853 -1.5381 C.2 1 noname -0.0127 19 C9 -0.1087 -1.6566 -0.8942 C.2 1 noname 0.0536 20 C10 0.0518 -3.9863 -1.5406 C.2 1 noname 0.0167 21 C11 -1.8943 -2.6197 -2.2324 C.2 1 noname 0.0436 22 C12 0.7460 -6.5643 -0.1136 C.2 1 noname 0.0891 23 C13 -1.9166 -0.3410 -1.6505 C.2 1 noname 0.0475 24 C14 -1.7728 -3.5487 -4.3830 C.2 1 noname -0.0240 25 C15 -0.6573 -6.5576 -0.1301 C.2 1 noname 0.0368 26 C16 -2.2078 -4.4763 -5.3582 C.2 1 noname -0.0097 27 C17 -0.7530 -2.6226 -4.7455 C.2 1 noname -0.0392 28 C18 -1.4335 -7.4147 0.5432 C.2 1 noname -0.0293 29 C19 -1.6358 -4.4584 -6.6552 C.2 1 noname 0.0349 30 C20 -0.1835 -2.5995 -6.0158 C.2 1 noname -0.0008 31 C21 -0.6254 -3.5175 -6.9761 C.2 1 noname 0.0270 32 C22 -2.8570 -7.3137 0.4518 C.3 1 noname 0.0137 33 C23 -4.8555 -8.4553 -0.1825 C.3 1 noname -0.0161 34 H1 3.7196 -1.9198 -1.4816 H 1 noname 0.0633 35 H2 5.6351 -3.8228 -0.1365 H 1 noname 0.0317 36 H3 5.8823 -2.1113 -0.4874 H 1 noname 0.0317 37 H4 2.8377 -3.8978 -2.6637 H 1 noname 0.0593 38 H5 3.9821 -4.9687 -1.7341 H 1 noname 0.0593 39 H6 6.5394 -4.3620 -2.1513 H 1 noname 0.0567 40 H7 6.5534 -2.6652 -2.6982 H 1 noname 0.0567 41 H8 1.6298 -0.9460 0.0876 H 1 noname 0.0673 42 H9 -0.2241 -4.7471 -2.1627 H 1 noname 0.0648 43 H10 2.5148 -5.5530 -0.1696 H 1 noname 0.1375 44 H11 -3.2977 -3.4848 -3.1994 H 1 noname 0.1357 45 H12 -2.3665 0.5658 -1.7080 H 1 noname 0.1062 46 H13 -1.1610 -5.8940 -0.6455 H 1 noname 0.0671 47 H14 -2.9388 -5.1601 -5.1321 H 1 noname 0.0656 48 H15 -0.3863 -1.9245 -4.0945 H 1 noname 0.0640 49 H16 -1.0222 -8.1189 1.1045 H 1 noname 0.0591 50 H17 0.5459 -1.9039 -6.2104 H 1 noname 0.0654 51 H18 -3.2730 -7.1362 1.4435 H 1 noname 0.0472 52 H19 -3.1209 -6.4859 -0.2064 H 1 noname 0.0472 53 H20 -3.0101 -8.7250 -1.0189 H 1 noname 0.1222 54 H21 -5.2605 -9.3835 -0.5857 H 1 noname 0.0391 55 H22 -5.2716 -8.2779 0.8092 H 1 noname 0.0391 56 H23 -5.1195 -7.6275 -0.8407 H 1 noname 0.0391 @BOND 1 1 29 1 2 2 31 1 3 3 13 1 4 3 14 1 5 11 4 1 6 4 15 1 7 5 22 2 8 6 16 1 9 6 22 1 10 6 43 1 11 7 19 1 12 7 23 2 13 8 21 1 14 8 24 1 15 8 44 1 16 9 21 2 17 9 23 1 18 10 32 1 19 10 33 1 20 10 53 1 21 11 12 1 22 11 13 1 23 11 34 1 24 12 14 1 25 12 35 1 26 12 36 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 15 16 2 32 15 17 1 33 16 20 1 34 17 19 2 35 17 41 1 36 18 19 1 37 18 20 2 38 18 21 1 39 20 42 1 40 22 25 1 41 23 45 1 42 24 26 2 43 24 27 1 44 25 28 2 45 25 46 1 46 26 29 1 47 26 47 1 48 27 30 2 49 27 48 1 50 28 32 1 51 28 49 1 52 29 31 2 53 30 31 1 54 30 50 1 55 32 51 1 56 32 52 1 57 33 54 1 58 33 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1