@MOLECULE 222553 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 5.8186 3.1889 9.0024 F 1 noname -0.1503 2 C1 4.9952 2.5279 8.2423 C.2 1 noname 0.0767 3 C2 4.2580 1.4735 8.7683 C.2 1 noname 0.0692 4 C3 4.8529 2.8761 6.9041 C.2 1 noname 0.0319 5 F2 4.3912 1.1475 10.0207 F 1 noname -0.1520 6 C4 3.3783 0.7672 7.9562 C.2 1 noname 0.0137 7 C5 3.9732 2.1699 6.0920 C.2 1 noname -0.0096 8 C6 3.2359 1.1154 6.6180 C.2 1 noname -0.0224 9 N1 3.8359 2.5056 4.8020 N.3 1 noname -0.1251 10 C7 2.9879 1.8247 4.0191 C.2 1 noname 0.1201 11 O1 2.3249 0.8765 4.4922 O.2 1 noname -0.2544 12 N2 2.8506 2.1604 2.7291 N.3 1 noname -0.1237 13 C8 2.0026 1.4796 1.9462 C.2 1 noname -0.0050 14 C9 2.2991 1.3669 0.5502 C.2 1 noname -0.0221 15 C10 0.8376 0.8953 2.5421 C.2 1 noname -0.0221 16 C11 1.4004 0.6387 -0.2793 C.2 1 noname -0.0136 17 C12 -0.0515 0.1702 1.7011 C.2 1 noname -0.0136 18 C13 0.2267 0.0325 0.2830 C.2 1 noname -0.0183 19 C14 -0.6316 -0.6951 -0.5860 C.2 1 noname 0.0538 20 N3 -1.7182 -1.3084 -0.0420 N.2 1 noname -0.2229 21 N4 -0.4901 -0.8382 -1.9472 N.2 1 noname -0.2476 22 C15 -2.6289 -1.9898 -0.7874 C.2 1 noname 0.0687 23 C16 -1.3474 -1.5315 -2.7610 C.2 1 noname 0.0402 24 N5 -3.7164 -2.3842 -0.1002 N.3 1 noname -0.0809 25 C17 -2.4881 -2.1468 -2.1996 C.2 1 noname 0.0397 26 C18 -3.8056 -3.7064 0.4855 C.3 1 noname 0.0282 27 C19 -4.6327 -1.3299 0.2674 C.3 1 noname 0.0282 28 O2 -3.3805 -2.8335 -2.9442 O.3 1 noname -0.2606 29 C20 -4.4511 -3.7137 1.9348 C.3 1 noname 0.0599 30 C21 -4.6190 -1.1555 1.8153 C.3 1 noname 0.0599 31 C22 -4.3952 -1.9510 -3.4002 C.3 1 noname 0.0425 32 O3 -4.5598 -2.4009 2.6008 O.3 1 noname -0.3786 33 H1 5.4310 3.7030 6.4916 H 1 noname 0.0671 34 H2 2.8001 -0.0596 8.3686 H 1 noname 0.0654 35 H3 2.5461 0.5616 5.9812 H 1 noname 0.0640 36 H4 4.3716 3.2717 4.4198 H 1 noname 0.1385 37 H5 3.3863 2.9266 2.3469 H 1 noname 0.1385 38 H6 3.1920 1.8269 0.1268 H 1 noname 0.0639 39 H7 0.6330 0.9998 3.6076 H 1 noname 0.0639 40 H8 1.6110 0.5452 -1.3447 H 1 noname 0.0630 41 H9 -0.9421 -0.2780 2.1414 H 1 noname 0.0630 42 H10 -1.1278 -1.5920 -3.8269 H 1 noname 0.0869 43 H11 -4.4800 -4.2472 -0.1785 H 1 noname 0.0459 44 H12 -2.7678 -4.0245 0.5852 H 1 noname 0.0459 45 H13 -4.2273 -0.4221 -0.1794 H 1 noname 0.0459 46 H14 -5.6203 -1.6869 -0.0246 H 1 noname 0.0459 47 H15 -5.4863 -4.0340 1.8170 H 1 noname 0.0580 48 H16 -3.7757 -4.2782 2.5777 H 1 noname 0.0580 49 H17 -3.6913 -0.6386 2.0605 H 1 noname 0.0580 50 H18 -5.5776 -0.7125 2.0855 H 1 noname 0.0580 51 H19 -4.9039 -1.5087 -2.5436 H 1 noname 0.0535 52 H20 -3.9463 -1.1620 -4.0035 H 1 noname 0.0535 53 H21 -5.1144 -2.5050 -4.0035 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 32 1 36 4 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 23 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 29 47 1 51 29 48 1 52 30 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1