@MOLECULE 50389071 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 3.3856 13.5791 0.7937 F 1 noname -0.1634 2 C1 3.9590 12.4536 1.1054 C.2 1 noname 0.0417 3 C2 4.7311 11.7675 0.1181 C.2 1 noname 0.0437 4 C3 3.8012 11.9316 2.4311 C.2 1 noname 0.0085 5 C4 5.3328 10.5465 0.5275 C.2 1 noname 0.0244 6 C5 4.4039 10.7019 2.8282 C.2 1 noname -0.0150 7 N1 6.1048 9.6963 -0.1619 N.2 1 noname -0.2291 8 C6 5.1710 10.0331 1.8348 C.2 1 noname -0.0531 9 C7 6.3827 8.7073 0.7098 C.2 1 noname -0.0315 10 N2 5.8359 8.8833 1.9235 N.3 1 noname -0.0276 11 C8 7.1515 7.5116 0.3955 C.3 1 noname 0.0571 12 C9 5.9426 8.0361 3.0456 C.3 1 noname -0.0361 13 C10 6.2171 6.4718 -0.0139 C.2 1 noname -0.0088 14 C11 7.1593 8.4439 3.8787 C.3 1 noname 0.0625 15 N3 6.3196 6.0498 -1.2906 N.2 1 noname -0.2272 16 N4 5.2632 5.8986 0.7957 N.3 1 noname 0.0397 17 O1 7.2667 7.5908 5.0088 O.3 1 noname -0.3829 18 C12 5.5342 5.0525 -1.7797 C.2 1 noname -0.0240 19 C13 4.4100 4.9140 0.3487 C.2 1 noname 0.0582 20 C14 8.3960 7.9693 5.7820 C.3 1 noname 0.0356 21 N5 5.8889 4.6251 -3.0321 N.3 1 noname -0.1067 22 C15 4.5188 4.4515 -0.9811 C.2 1 noname 0.0684 23 O2 3.5463 4.4336 1.1141 O.2 1 noname -0.2904 24 C16 5.2171 5.1236 -4.2232 C.3 1 noname 0.0281 25 C17 7.0907 3.8086 -3.0995 C.3 1 noname 0.0281 26 C18 6.2139 5.4091 -5.3955 C.3 1 noname 0.0599 27 C19 8.1634 4.5955 -3.9206 C.3 1 noname 0.0599 28 O3 7.6295 5.4096 -5.0282 O.3 1 noname -0.3786 29 H1 4.8544 12.1547 -0.8933 H 1 noname 0.0676 30 H2 3.2064 12.4852 3.1576 H 1 noname 0.0653 31 H3 4.2851 10.2966 3.8330 H 1 noname 0.0644 32 H4 7.7695 7.7466 -0.4710 H 1 noname 0.0423 33 H5 7.6172 7.1772 1.3226 H 1 noname 0.0423 34 H6 5.0468 8.2263 3.6368 H 1 noname 0.0497 35 H7 6.1267 7.0414 2.6397 H 1 noname 0.0497 36 H8 8.0537 8.2545 3.2853 H 1 noname 0.0582 37 H9 6.9739 9.4393 4.2824 H 1 noname 0.0582 38 H10 5.1864 6.2119 1.7528 H 1 noname 0.1386 39 H11 8.1544 7.8883 6.8418 H 1 noname 0.0529 40 H12 9.2331 7.3112 5.5488 H 1 noname 0.0529 41 H13 8.6674 8.9989 5.5488 H 1 noname 0.0529 42 H14 3.8577 3.6762 -1.3685 H 1 noname 0.0708 43 H15 4.5670 4.3073 -4.5380 H 1 noname 0.0459 44 H16 4.7861 6.0779 -3.9205 H 1 noname 0.0459 45 H17 7.4461 3.7158 -2.0732 H 1 noname 0.0459 46 H18 6.8146 2.9175 -3.6633 H 1 noname 0.0459 47 H19 6.1212 4.5804 -6.0975 H 1 noname 0.0580 48 H20 6.0250 6.4295 -5.7290 H 1 noname 0.0580 49 H21 8.6080 5.3217 -3.2402 H 1 noname 0.0580 50 H22 8.7917 3.8510 -4.4097 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 10 1 13 10 12 1 14 11 13 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 2 25 19 22 1 26 21 24 1 27 21 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 22 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1