@MOLECULE 50341223 49 53 1 SMALL USER_CHARGES @ATOM 1 F1 5.6537 -3.3991 1.4937 F 1 noname -0.1662 2 C1 4.6150 -2.6749 1.1952 C.2 1 noname 0.0169 3 C2 4.2478 -1.6011 2.0782 C.2 1 noname 0.0021 4 C3 3.8875 -2.9803 0.0039 C.2 1 noname -0.0020 5 C4 3.0981 -0.8013 1.7399 C.2 1 noname -0.0204 6 C5 5.0202 -1.3282 3.2867 C.3 1 noname 0.0152 7 C6 2.7915 -2.1225 -0.3369 C.2 1 noname -0.0238 8 C7 2.3785 -0.9908 0.4832 C.2 1 noname -0.0226 9 N1 1.4291 -0.0287 0.0352 N.3 1 noname -0.1162 10 C8 0.0227 -0.1468 -0.0668 C.2 1 noname 0.0143 11 C9 2.0166 1.2088 -0.2134 C.2 1 noname 0.1013 12 C10 -0.7711 -1.3394 -0.2032 C.2 1 noname 0.0164 13 C11 -0.7558 1.0835 -0.0637 C.2 1 noname 0.0113 14 O1 3.2582 1.2546 -0.3508 O.2 1 noname -0.2762 15 C12 1.2887 2.4183 -0.3195 C.2 1 noname 0.0510 16 C13 -2.2135 -1.2872 -0.1508 C.2 1 noname 0.0393 17 C14 -0.2224 -2.5958 -0.4983 C.2 1 noname -0.0124 18 C15 -2.1659 1.1084 0.0614 C.2 1 noname 0.0094 19 C16 -0.1138 2.3460 -0.1789 C.2 1 noname 0.0024 20 N2 -2.8224 -0.0830 0.0253 N.2 1 noname -0.2437 21 C17 -3.0738 -2.4124 -0.3543 C.2 1 noname -0.0083 22 C18 -1.0029 -3.7335 -0.8485 C.2 1 noname -0.0333 23 C19 -2.4270 -3.6222 -0.7082 C.2 1 noname -0.0291 24 C20 -0.3321 -4.8964 -1.4111 C.2 1 noname -0.0210 25 C21 -0.9007 -6.2118 -1.3713 C.2 1 noname 0.0164 26 C22 0.9511 -4.8009 -2.0912 C.2 1 noname -0.0200 27 N3 -0.2205 -7.2686 -1.9347 N.2 1 noname -0.2236 28 C23 1.6571 -5.8869 -2.6684 C.2 1 noname 0.0071 29 C24 1.0041 -7.1444 -2.5509 C.2 1 noname 0.0573 30 O2 1.6004 -8.2449 -3.0566 O.3 1 noname -0.2446 31 C25 2.4207 -8.8385 -2.0611 C.3 1 noname 0.0440 32 H1 4.1576 -3.8327 -0.6194 H 1 noname 0.0653 33 H2 2.7672 -0.0401 2.4464 H 1 noname 0.0643 34 H3 5.3158 -2.2698 3.7493 H 1 noname 0.0280 35 H4 5.9106 -0.7555 3.0272 H 1 noname 0.0280 36 H5 4.4108 -0.7555 3.9858 H 1 noname 0.0280 37 H6 2.2498 -2.3397 -1.2575 H 1 noname 0.0640 38 H7 1.7893 3.3691 -0.5026 H 1 noname 0.0675 39 H8 0.8623 -2.6927 -0.4534 H 1 noname 0.0636 40 H9 -2.7365 2.0291 0.1834 H 1 noname 0.0846 41 H10 -0.7006 3.2644 -0.1593 H 1 noname 0.0631 42 H11 -4.1567 -2.3515 -0.2462 H 1 noname 0.0645 43 H12 -3.0488 -4.5010 -0.8790 H 1 noname 0.0629 44 H13 -1.8656 -6.4117 -0.9053 H 1 noname 0.0846 45 H14 1.4281 -3.8245 -2.1763 H 1 noname 0.0631 46 H15 2.6216 -5.7653 -3.1614 H 1 noname 0.0667 47 H16 2.0470 -8.5680 -1.0735 H 1 noname 0.0535 48 H17 2.4007 -9.9226 -2.1727 H 1 noname 0.0535 49 H18 3.4442 -8.4806 -2.1727 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 5 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 19 1 20 15 19 2 21 16 20 1 22 16 21 2 23 17 22 1 24 18 20 2 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 6 35 1 40 6 36 1 41 7 37 1 42 15 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 21 42 1 47 23 43 1 48 25 44 1 49 26 45 1 50 28 46 1 51 31 47 1 52 31 48 1 53 31 49 1 @SUBSTRUCTURE 1 noname 1