@MOLECULE 76968640 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.3875 1.8384 -0.0863 S.3 1 noname -0.0976 2 F1 6.0934 -1.5813 -0.7779 F 1 noname -0.1661 3 F2 5.6173 -2.0506 1.3587 F 1 noname -0.1661 4 F3 4.6818 -3.2478 -0.2857 F 1 noname -0.1661 5 N1 0.2182 -1.2259 -0.3558 N.3 1 noname -0.0073 6 N2 0.6155 -5.3905 0.5565 N.3 1 noname -0.3090 7 C1 -0.9948 -3.5546 0.4791 C.3 1 noname -0.0178 8 C2 0.1508 -2.5377 0.3114 C.3 1 noname 0.0120 9 C3 -0.4929 -4.7620 1.2735 C.3 1 noname 0.0014 10 C4 1.5211 -0.6759 -0.3074 C.2 1 noname 0.0041 11 C5 -2.1548 -2.8969 1.2294 C.3 1 noname -0.0600 12 C6 -0.9328 -0.5149 -0.7332 C.2 1 noname -0.0055 13 C7 1.7377 0.7050 -0.0430 C.2 1 noname -0.0231 14 C8 -1.0412 0.8774 -0.4815 C.2 1 noname -0.0261 15 C9 2.7016 -1.4976 -0.3424 C.2 1 noname -0.0175 16 C10 -2.1019 -1.1878 -1.1951 C.2 1 noname -0.0515 17 C11 3.9752 -1.0493 0.0398 C.2 1 noname -0.0073 18 C12 3.0157 1.1756 0.3430 C.2 1 noname -0.0273 19 C13 1.0952 -6.5442 1.3155 C.3 1 noname -0.0136 20 C14 0.1573 -5.8299 -0.7605 C.3 1 noname -0.0136 21 C15 -2.3212 1.4920 -0.4996 C.2 1 noname -0.0369 22 C16 4.1203 0.3035 0.4012 C.2 1 noname -0.0425 23 C17 -3.3758 -0.6134 -1.1257 C.2 1 noname -0.0584 24 C18 -3.4793 0.7445 -0.7916 C.2 1 noname -0.0769 25 C19 5.1136 -2.0003 0.0846 C.3 1 noname 0.4161 26 H1 -1.3365 -3.8822 -0.5028 H 1 noname 0.0326 27 H2 0.7518 -2.5143 1.2205 H 1 noname 0.0442 28 H3 0.8729 -3.1049 -0.2759 H 1 noname 0.0442 29 H4 -1.3032 -5.4813 1.3921 H 1 noname 0.0433 30 H5 -0.1512 -4.4344 2.2553 H 1 noname 0.0433 31 H6 -2.9651 -3.6162 1.3480 H 1 noname 0.0234 32 H7 -2.5124 -2.0368 0.6635 H 1 noname 0.0234 33 H8 -1.8131 -2.5693 2.2113 H 1 noname 0.0234 34 H9 2.6084 -2.4934 -0.5669 H 1 noname 0.0646 35 H10 -2.0672 -2.1522 -1.5182 H 1 noname 0.0639 36 H11 3.1596 2.1571 0.5963 H 1 noname 0.0635 37 H12 1.9215 -7.0127 0.7810 H 1 noname 0.0394 38 H13 0.2848 -7.2635 1.4341 H 1 noname 0.0394 39 H14 1.4368 -6.2166 2.2974 H 1 noname 0.0394 40 H15 0.9836 -6.2984 -1.2951 H 1 noname 0.0394 41 H16 -0.6531 -6.5491 -0.6419 H 1 noname 0.0394 42 H17 -0.2004 -4.9697 -1.3264 H 1 noname 0.0394 43 H18 -2.4143 2.4903 -0.3138 H 1 noname 0.0635 44 H19 5.0318 0.6681 0.6856 H 1 noname 0.0629 45 H20 -4.2070 -1.1923 -1.2941 H 1 noname 0.0623 46 H21 -4.4078 1.1780 -0.8133 H 1 noname 0.0623 @BOND 1 1 13 1 2 1 14 1 3 2 25 1 4 3 25 1 5 4 25 1 6 5 8 1 7 5 10 1 8 5 12 1 9 6 9 1 10 6 19 1 11 6 20 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 26 1 16 8 27 1 17 8 28 1 18 9 29 1 19 9 30 1 20 10 13 2 21 10 15 1 22 11 31 1 23 11 32 1 24 11 33 1 25 12 14 1 26 12 16 2 27 13 18 1 28 14 21 2 29 15 17 2 30 15 34 1 31 16 23 1 32 16 35 1 33 17 22 1 34 17 25 1 35 18 22 2 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 21 24 1 44 21 43 1 45 22 44 1 46 23 24 2 47 23 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1