@MOLECULE 50039948 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 5.6503 -4.6084 0.0455 F 1 noname -0.1465 2 C1 4.4250 -4.1752 -0.0148 C.2 1 noname 0.0783 3 C2 3.3225 -5.0368 -0.2987 C.2 1 noname 0.0787 4 C3 4.0859 -2.7993 0.1989 C.2 1 noname 0.0228 5 O1 3.5501 -6.3500 -0.5136 O.3 1 noname -0.2346 6 N1 2.0315 -4.5590 -0.3583 N.2 1 noname -0.2146 7 C4 2.7390 -2.2973 0.1373 C.2 1 noname 0.0044 8 C5 3.4807 -7.0505 0.7196 C.3 1 noname 0.0441 9 C6 1.7292 -3.2399 -0.1508 C.2 1 noname 0.0025 10 N2 2.4758 -0.9697 0.3509 N.3 1 noname 0.0143 11 C7 1.5070 0.0236 0.4226 C.2 1 noname 0.0567 12 N3 2.2534 1.1358 0.7118 N.2 1 noname -0.2483 13 C8 0.0630 0.1929 0.2889 C.2 1 noname 0.0101 14 C9 1.7546 2.3946 0.8858 C.2 1 noname 0.0090 15 C10 -0.9872 -0.7333 -0.0008 C.2 1 noname 0.0827 16 C11 -0.4297 1.5274 0.4775 C.2 1 noname -0.0047 17 C12 0.3734 2.6352 0.7724 C.2 1 noname -0.0351 18 N4 -2.3017 -0.3196 -0.0749 N.2 1 noname -0.2173 19 N5 -0.7414 -2.0482 -0.2140 N.2 1 noname -0.2387 20 C13 -0.1923 3.9691 0.9526 C.3 1 noname 0.0305 21 C14 -3.3144 -1.1748 -0.3473 C.2 1 noname 0.0964 22 C15 -1.7307 -2.9397 -0.4904 C.2 1 noname 0.0686 23 C16 0.6729 4.7616 1.9345 C.3 1 noname 0.0498 24 C17 -0.2290 4.6937 -0.3945 C.3 1 noname -0.0562 25 N6 -3.0082 -2.4835 -0.5525 N.2 1 noname -0.2275 26 N7 -4.5817 -0.7445 -0.4130 N.3 1 noname -0.0771 27 C18 -1.4272 -4.3501 -0.7146 C.3 1 noname 0.0696 28 O2 0.7070 4.0891 3.1847 O.3 1 noname -0.3956 29 H1 4.8924 -2.1000 0.4192 H 1 noname 0.0672 30 H2 3.4914 -8.1236 0.5290 H 1 noname 0.0535 31 H3 4.3372 -6.7828 1.3383 H 1 noname 0.0535 32 H4 2.5601 -6.7828 1.2382 H 1 noname 0.0535 33 H5 0.6833 -2.9397 -0.2150 H 1 noname 0.0857 34 H6 3.3739 -0.5442 0.5314 H 1 noname 0.1358 35 H7 2.4527 3.2002 1.1133 H 1 noname 0.0842 36 H8 -1.4999 1.7147 0.3898 H 1 noname 0.0635 37 H9 -1.1999 3.8366 1.3466 H 1 noname 0.0373 38 H10 1.6994 4.7467 1.5682 H 1 noname 0.0569 39 H11 0.1775 5.7127 2.1294 H 1 noname 0.0569 40 H12 -0.2510 3.9606 -1.2009 H 1 noname 0.0237 41 H13 -1.1208 5.3183 -0.4468 H 1 noname 0.0237 42 H14 0.6585 5.3183 -0.4954 H 1 noname 0.0237 43 H15 -4.7781 0.2459 -0.4377 H 1 noname 0.1273 44 H16 -5.3406 -1.4106 -0.4377 H 1 noname 0.1273 45 H17 -1.3184 -4.8553 0.2451 H 1 noname 0.0312 46 H18 -2.2383 -4.8112 -1.2781 H 1 noname 0.0312 47 H19 -0.4982 -4.4367 -1.2781 H 1 noname 0.0312 48 H20 0.7030 3.1404 3.0380 H 1 noname 0.2100 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 4 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 16 36 1 39 20 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 26 43 1 46 26 44 1 47 27 45 1 48 27 46 1 49 27 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1