@MOLECULE 222639 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 1.6592 0.5006 -1.5220 F 1 noname -0.1577 2 C1 1.3948 0.6370 -0.2555 C.2 1 noname 0.0623 3 C2 0.2114 0.0399 0.2962 C.2 1 noname 0.0296 4 C3 2.2798 1.3776 0.5777 C.2 1 noname 0.0271 5 C4 -0.6326 -0.7006 -0.5759 C.2 1 noname 0.0562 6 C5 -0.0904 0.1995 1.7072 C.2 1 noname -0.0023 7 C6 1.9600 1.5118 1.9667 C.2 1 noname 0.0065 8 N1 -1.7285 -1.3051 -0.0408 N.2 1 noname -0.2165 9 N2 -0.4683 -0.8647 -1.9321 N.2 1 noname -0.2414 10 C7 0.7848 0.9371 2.5518 C.2 1 noname -0.0273 11 N3 2.7951 2.2042 2.7532 N.3 1 noname -0.1216 12 C8 -2.6270 -1.9976 -0.7909 C.2 1 noname 0.0703 13 C9 -1.3122 -1.5701 -2.7494 C.2 1 noname 0.0417 14 C10 2.9105 1.8883 4.0503 C.2 1 noname 0.1204 15 N4 -3.7261 -2.3810 -0.1161 N.3 1 noname -0.0808 16 C11 -2.4626 -2.1763 -2.1980 C.2 1 noname 0.0454 17 O1 2.2391 0.9477 4.5266 O.2 1 noname -0.2544 18 N5 3.7457 2.5808 4.8369 N.3 1 noname -0.1233 19 C12 -3.8259 -3.6941 0.4882 C.3 1 noname 0.0282 20 C13 -4.6479 -1.3209 0.2198 C.3 1 noname 0.0282 21 O2 -3.3427 -2.8741 -2.9468 O.3 1 noname -0.2600 22 C14 3.8610 2.2649 6.1340 C.2 1 noname -0.0057 23 C15 -4.4957 -3.6789 1.9264 C.3 1 noname 0.0599 24 C16 -4.6601 -1.1229 1.7649 C.3 1 noname 0.0599 25 C17 -4.3491 -1.9983 -3.4333 C.3 1 noname 0.0425 26 C18 4.7274 2.9832 6.9498 C.2 1 noname -0.0199 27 C19 3.1144 1.2189 6.6636 C.2 1 noname -0.0199 28 O3 -4.6148 -2.3560 2.5702 O.3 1 noname -0.3786 29 C20 4.8470 2.6555 8.2953 C.2 1 noname -0.0103 30 C21 3.2341 0.8912 8.0091 C.2 1 noname -0.0103 31 C22 4.1004 1.6095 8.8250 C.2 1 noname -0.0112 32 C23 4.2201 1.2818 10.1705 C.2 1 noname 0.0067 33 O4 3.5486 0.3412 10.6468 O.2 1 noname -0.2978 34 N6 5.0552 1.9743 10.9570 N.3 1 noname -0.0883 35 H1 3.1800 1.8307 0.1624 H 1 noname 0.0670 36 H2 -0.9886 -0.2416 2.1393 H 1 noname 0.0631 37 H3 0.5624 1.0579 3.6120 H 1 noname 0.0639 38 H4 3.3377 2.9643 2.3684 H 1 noname 0.1385 39 H5 -1.0748 -1.6469 -3.8105 H 1 noname 0.0869 40 H6 4.2882 3.3408 4.4520 H 1 noname 0.1385 41 H7 -4.4894 -4.2448 -0.1786 H 1 noname 0.0459 42 H8 -2.7902 -4.0110 0.6103 H 1 noname 0.0459 43 H9 -4.2344 -0.4203 -0.2340 H 1 noname 0.0459 44 H10 -5.6306 -1.6821 -0.0833 H 1 noname 0.0459 45 H11 -5.5290 -4.0007 1.7962 H 1 noname 0.0580 46 H12 -3.8315 -4.2337 2.5891 H 1 noname 0.0580 47 H13 -3.7363 -0.6026 2.0177 H 1 noname 0.0580 48 H14 -5.6228 -0.6754 2.0122 H 1 noname 0.0580 49 H15 -4.8722 -1.5432 -2.5923 H 1 noname 0.0535 50 H16 -3.8896 -1.2184 -4.0405 H 1 noname 0.0535 51 H17 -5.0581 -2.5612 -4.0405 H 1 noname 0.0535 52 H18 5.3129 3.8034 6.5345 H 1 noname 0.0639 53 H19 2.4351 0.6556 6.0238 H 1 noname 0.0639 54 H20 5.5264 3.2188 8.9351 H 1 noname 0.0631 55 H21 2.6486 0.0709 8.4245 H 1 noname 0.0631 56 H22 5.9283 1.5619 11.2534 H 1 noname 0.1274 57 H23 4.8117 2.9086 11.2534 H 1 noname 0.1274 @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 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 1 15 12 15 1 16 12 16 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 24 28 1 31 26 29 1 32 27 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 11 38 1 42 13 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 29 54 1 58 30 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1