@MOLECULE 251622 49 53 1 SMALL USER_CHARGES @ATOM 1 F1 -1.0553 0.4311 0.0112 F 1 noname -0.1630 2 C1 -0.2582 -0.5486 0.3234 C.2 1 noname 0.0462 3 C2 1.0829 -0.5529 -0.1417 C.2 1 noname 0.0366 4 C3 -0.7254 -1.6185 1.1307 C.2 1 noname 0.0227 5 C4 2.0000 -1.6090 0.1754 C.2 1 noname 0.0166 6 C5 0.1680 -2.6815 1.4377 C.2 1 noname -0.0648 7 C6 3.3181 -1.5313 -0.3312 C.2 1 noname 0.0583 8 C7 1.4938 -2.6902 0.9541 C.2 1 noname -0.0083 9 N1 -0.0462 -3.7790 2.1737 N.3 1 noname -0.0776 10 N2 3.9000 -0.3098 -0.4556 N.2 1 noname -0.2175 11 N3 3.9540 -2.6275 -0.8316 N.2 1 noname -0.2304 12 C8 2.0737 -3.8701 1.4187 C.2 1 noname -0.0315 13 C9 1.0876 -4.5121 2.1696 C.2 1 noname -0.1107 14 C10 5.0535 -0.1365 -1.1690 C.2 1 noname 0.0742 15 C11 5.1666 -2.5677 -1.4385 C.2 1 noname 0.0605 16 N4 5.4041 1.1284 -1.6410 N.3 1 noname -0.0765 17 C12 5.7571 -1.2994 -1.6326 C.2 1 noname 0.0569 18 C13 5.8436 -3.7838 -1.8795 C.3 1 noname 0.1039 19 C14 6.4385 1.2735 -2.6724 C.3 1 noname 0.0633 20 C15 4.6409 2.3112 -1.2697 C.3 1 noname 0.0286 21 O1 6.9538 -1.1803 -2.2908 O.3 1 noname -0.2535 22 O2 6.0727 -4.6297 -0.7622 O.3 1 noname -0.3839 23 C16 4.9680 -4.5132 -2.9004 C.3 1 noname -0.0305 24 C17 7.1817 -3.4173 -2.5246 C.3 1 noname -0.0305 25 C18 6.9731 -0.0888 -3.2353 C.3 1 noname 0.0719 26 C19 7.4765 2.2427 -2.0023 C.3 1 noname 0.0650 27 C20 5.4944 3.5925 -1.1368 C.3 1 noname 0.0600 28 O3 6.9170 3.4716 -1.4447 O.3 1 noname -0.3782 29 H1 1.4184 0.2794 -0.7605 H 1 noname 0.0661 30 H2 -1.7484 -1.6237 1.5069 H 1 noname 0.0673 31 H3 -0.9077 -4.0120 2.6467 H 1 noname 0.1522 32 H4 3.0895 -4.2190 1.2329 H 1 noname 0.0643 33 H5 1.1901 -5.4657 2.6876 H 1 noname 0.0789 34 H6 6.0102 1.7017 -3.5786 H 1 noname 0.0520 35 H7 3.9565 2.4704 -2.1030 H 1 noname 0.0459 36 H8 4.2489 2.0862 -0.2778 H 1 noname 0.0459 37 H9 6.0160 -5.5473 -1.0386 H 1 noname 0.2113 38 H10 4.2333 -5.1254 -2.3774 H 1 noname 0.0263 39 H11 4.4539 -3.7832 -3.5256 H 1 noname 0.0263 40 H12 5.5932 -5.1508 -3.5256 H 1 noname 0.0263 41 H13 7.9173 -3.2158 -1.7460 H 1 noname 0.0263 42 H14 7.5256 -4.2458 -3.1437 H 1 noname 0.0263 43 H15 7.0553 -2.5291 -3.1437 H 1 noname 0.0263 44 H16 6.2860 -0.4061 -4.0197 H 1 noname 0.0589 45 H17 8.0310 0.0474 -3.4598 H 1 noname 0.0589 46 H18 7.8842 1.7210 -1.1365 H 1 noname 0.0583 47 H19 8.1420 2.5899 -2.7926 H 1 noname 0.0583 48 H20 5.1203 4.2892 -1.8870 H 1 noname 0.0580 49 H21 5.4750 3.8656 -0.0817 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 9 1 9 6 8 1 10 7 10 2 11 7 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 2 16 12 13 2 17 14 16 1 18 14 17 2 19 15 18 1 20 15 17 1 21 19 16 1 22 16 20 1 23 17 21 1 24 18 22 1 25 18 23 1 26 18 24 1 27 19 25 1 28 19 26 1 29 20 27 1 30 21 25 1 31 26 28 1 32 27 28 1 33 3 29 1 34 4 30 1 35 9 31 1 36 12 32 1 37 13 33 1 38 19 34 1 39 20 35 1 40 20 36 1 41 22 37 1 42 23 38 1 43 23 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1