@MOLECULE DB07031 55 57 1 SMALL USER_CHARGES @ATOM 1 F1 5.4467 6.1229 -1.3778 F 1 noname -0.1575 2 C1 4.2217 6.1235 -1.8160 C.2 1 noname 0.0614 3 C2 3.3637 5.0821 -1.4822 C.2 1 noname 0.0504 4 C3 3.7709 7.1655 -2.6179 C.2 1 noname 0.0510 5 N1 3.7983 4.0775 -0.7091 N.3 1 noname -0.1168 6 C4 2.0549 5.0827 -1.9502 C.2 1 noname -0.0036 7 C5 2.4621 7.1661 -3.0860 C.2 1 noname 0.0098 8 C6 2.9712 3.0736 -0.3873 C.2 1 noname 0.1481 9 C7 1.6041 6.1247 -2.7522 C.2 1 noname -0.0017 10 C8 2.0112 8.2081 -3.8879 C.2 1 noname 0.0852 11 O1 1.7942 3.0741 -0.8082 O.2 1 noname -0.2637 12 C9 3.4447 1.9791 0.4550 C.3 1 noname 0.1526 13 O2 0.8342 8.2087 -4.3088 O.2 1 noname -0.2596 14 O3 2.8445 9.2196 -4.2121 O.3 1 noname -0.2190 15 O4 4.5384 1.3326 -0.1794 O.3 1 noname -0.3789 16 C10 2.3637 1.0192 0.6590 C.2 1 noname -0.0453 17 C11 2.2050 -0.0648 -0.2544 C.2 1 noname -0.0473 18 C12 1.4831 1.1791 1.7674 C.2 1 noname -0.0531 19 C13 1.1179 -0.9690 -0.0279 C.2 1 noname -0.0506 20 C14 0.4186 0.2668 2.0153 C.2 1 noname -0.0581 21 C15 0.2222 -0.7949 1.0958 C.2 1 noname -0.0538 22 C16 0.8758 -2.0270 -1.0408 C.3 1 noname 0.0182 23 C17 -1.0443 -1.5738 1.2494 C.3 1 noname 0.0177 24 C18 -0.6398 -2.0236 -1.3757 C.3 1 noname -0.0432 25 C19 1.2668 -3.3877 -0.4605 C.3 1 noname -0.0558 26 C20 1.7717 -1.8122 -2.2623 C.3 1 noname -0.0558 27 C21 -1.5168 -2.2353 -0.0868 C.3 1 noname -0.0432 28 C22 -0.8517 -2.6558 2.3139 C.3 1 noname -0.0558 29 C23 -2.1356 -0.6933 1.8615 C.3 1 noname -0.0558 30 H1 4.4437 7.9822 -2.8796 H 1 noname 0.0662 31 H2 4.7493 4.0771 -0.3690 H 1 noname 0.1373 32 H3 1.3821 4.2660 -1.6885 H 1 noname 0.0640 33 H4 0.5777 6.1252 -3.1192 H 1 noname 0.0631 34 H5 3.7919 2.3646 1.4136 H 1 noname 0.0751 35 H6 3.1802 9.6271 -3.4103 H 1 noname 0.2216 36 H7 5.1329 0.9812 0.4874 H 1 noname 0.2116 37 H8 2.8883 -0.1972 -1.0933 H 1 noname 0.0629 38 H9 1.6276 2.0218 2.4436 H 1 noname 0.0626 39 H10 -0.2285 0.3781 2.8854 H 1 noname 0.0625 40 H11 -0.8654 -1.0230 -1.7445 H 1 noname 0.0276 41 H12 -0.8101 -2.8909 -2.0137 H 1 noname 0.0276 42 H13 1.2520 -3.3361 0.6282 H 1 noname 0.0239 43 H14 0.5581 -4.1439 -0.7981 H 1 noname 0.0239 44 H15 2.2688 -3.6523 -0.7981 H 1 noname 0.0239 45 H16 2.0698 -2.7787 -2.6687 H 1 noname 0.0239 46 H17 1.2241 -1.2525 -3.0206 H 1 noname 0.0239 47 H18 2.6594 -1.2525 -1.9679 H 1 noname 0.0239 48 H19 -1.4793 -3.3074 0.1064 H 1 noname 0.0276 49 H20 -2.4690 -1.7552 -0.3121 H 1 noname 0.0276 50 H21 -0.9313 -2.2087 3.3048 H 1 noname 0.0239 51 H22 -1.6196 -3.4206 2.1976 H 1 noname 0.0239 52 H23 0.1329 -3.1087 2.1976 H 1 noname 0.0239 53 H24 -2.0748 -0.7423 2.9486 H 1 noname 0.0239 54 H25 -1.9958 0.3376 1.5359 H 1 noname 0.0239 55 H26 -3.1136 -1.0477 1.5359 H 1 noname 0.0239 @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 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 12 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 19 22 1 23 20 21 1 24 21 23 1 25 22 24 1 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 1 30 23 29 1 31 24 27 1 32 4 30 1 33 5 31 1 34 6 32 1 35 9 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1