@MOLECULE 111645 45 47 1 SMALL USER_CHARGES @ATOM 1 F1 4.4003 -2.3562 4.6558 F 1 noname -0.1678 2 C1 4.4741 -3.5966 4.0766 C.3 1 noname 0.4169 3 F2 4.8510 -3.4668 2.7648 F 1 noname -0.1678 4 F3 5.3978 -4.3586 4.7443 F 1 noname -0.1678 5 C2 3.1048 -4.2755 4.1490 C.3 1 noname 0.1622 6 O1 2.7529 -4.3198 5.5240 O.3 1 noname -0.3803 7 C3 2.0508 -3.4061 3.3871 C.3 1 noname -0.0019 8 C4 3.2526 -5.7875 3.7797 C.3 1 noname -0.0019 9 C5 0.9381 -4.1966 2.6115 C.3 1 noname 0.0076 10 C6 2.4154 -6.2249 2.5443 C.3 1 noname 0.0076 11 N1 1.0961 -5.6398 2.5910 N.3 1 noname -0.0899 12 C7 0.0536 -6.5045 2.7764 C.2 1 noname 0.0559 13 N2 -0.0867 -7.0112 4.0450 N.2 1 noname -0.2414 14 C8 -0.7845 -6.9589 1.7127 C.2 1 noname 0.0211 15 C9 -0.9836 -7.9883 4.3533 C.2 1 noname 0.0406 16 C10 -0.7049 -6.4863 0.5000 C.1 1 noname -0.0116 17 C11 -1.7078 -7.9796 2.0505 C.2 1 noname 0.0305 18 N3 -1.7642 -8.4494 3.3341 N.2 1 noname -0.2628 19 C12 -0.6222 -6.0386 -0.5978 C.1 1 noname -0.0264 20 C13 -2.5968 -8.5287 1.0307 C.3 1 noname 0.0410 21 C14 -0.5309 -5.5552 -1.7763 C.2 1 noname -0.0258 22 C15 0.3279 -4.4451 -2.0202 C.2 1 noname 0.0130 23 C16 -1.2931 -6.1351 -2.8400 C.2 1 noname -0.0243 24 N4 0.3910 -3.9614 -3.3082 N.2 1 noname -0.2633 25 C17 -1.2073 -5.6119 -4.1666 C.2 1 noname -0.0315 26 C18 -0.3355 -4.5017 -4.3614 C.2 1 noname 0.0173 27 N5 -0.2142 -3.9685 -5.5847 N.3 1 noname -0.1209 28 H1 2.6806 -5.2345 5.8065 H 1 noname 0.2112 29 H2 1.5241 -2.8485 4.1616 H 1 noname 0.0312 30 H3 2.6159 -2.8743 2.6217 H 1 noname 0.0312 31 H4 4.2952 -5.9237 3.4921 H 1 noname 0.0312 32 H5 2.8434 -6.3421 4.6241 H 1 noname 0.0312 33 H6 0.0034 -4.0432 3.1509 H 1 noname 0.0436 34 H7 1.0157 -3.9098 1.5628 H 1 noname 0.0436 35 H8 2.8845 -5.8014 1.6562 H 1 noname 0.0436 36 H9 2.2535 -7.3006 2.6147 H 1 noname 0.0436 37 H10 -1.0722 -8.3818 5.3659 H 1 noname 0.1062 38 H11 -3.4287 -9.0425 1.5124 H 1 noname 0.0296 39 H12 -2.9803 -7.7195 0.4092 H 1 noname 0.0296 40 H13 -2.0450 -9.2339 0.4092 H 1 noname 0.0296 41 H14 0.9243 -3.9756 -1.2378 H 1 noname 0.0853 42 H15 -1.9459 -6.9842 -2.6377 H 1 noname 0.0637 43 H16 -1.7794 -6.0391 -4.9903 H 1 noname 0.0656 44 H17 -1.0389 -3.7676 -6.1321 H 1 noname 0.1257 45 H18 0.7019 -3.7676 -5.9595 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 15 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 22 41 1 44 23 42 1 45 25 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1