@MOLECULE 125408 47 50 1 SMALL USER_CHARGES @ATOM 1 F1 3.4457 1.3936 -0.0869 F 1 noname -0.1568 2 C1 2.1454 1.3541 -0.0783 C.2 1 noname 0.0605 3 C2 1.3483 2.5307 -0.0955 C.2 1 noname 0.0470 4 C3 1.4203 0.1291 -0.0509 C.2 1 noname 0.0227 5 N1 -0.0278 2.4545 -0.0857 N.2 1 noname -0.2353 6 C4 -0.0219 -0.0031 -0.0397 C.2 1 noname 0.0102 7 C5 -0.7230 1.2617 -0.0591 C.2 1 noname 0.0044 8 C6 -0.6974 -1.3256 -0.0108 C.2 1 noname -0.0209 9 C7 -2.1076 -1.5109 0.0012 C.2 1 noname 0.0257 10 C8 -0.0028 -2.5667 0.0082 C.2 1 noname 0.0115 11 N2 -2.7049 -2.7405 0.0279 N.2 1 noname -0.2432 12 C9 -0.5604 -3.8878 0.0364 C.2 1 noname 0.0156 13 C10 -2.0241 -3.9294 0.0461 C.2 1 noname 0.0664 14 C11 0.4367 -4.9238 0.0498 C.2 1 noname 0.0828 15 N3 -3.0839 -4.8735 0.0702 N.3 1 noname 0.0133 16 N4 0.0740 -6.2359 0.0765 N.2 1 noname -0.2170 17 N5 1.7957 -4.6458 0.0363 N.2 1 noname -0.2384 18 C12 -3.4778 -6.2102 0.0976 C.2 1 noname -0.0101 19 C13 0.9985 -7.2354 0.0897 C.2 1 noname 0.0964 20 C14 2.7383 -5.6422 0.0492 C.2 1 noname 0.0687 21 C15 -4.8769 -6.5795 0.1131 C.2 1 noname 0.0077 22 C16 -2.5596 -7.3019 0.1125 C.2 1 noname -0.0265 23 N6 2.3286 -6.9306 0.0759 N.2 1 noname -0.2273 24 N7 0.6032 -8.5154 0.1161 N.3 1 noname -0.0771 25 C17 4.1615 -5.3168 0.0345 C.3 1 noname 0.0696 26 N8 -5.2200 -7.9216 0.1403 N.2 1 noname -0.2277 27 C18 -2.9032 -8.6801 0.1404 C.2 1 noname 0.0028 28 C19 -4.2961 -8.9346 0.1537 C.2 1 noname 0.0326 29 O1 -4.7275 -10.2135 0.1803 O.3 1 noname -0.2487 30 C20 -4.8869 -10.6870 -1.1489 C.3 1 noname 0.0440 31 H1 1.8055 3.5199 -0.1168 H 1 noname 0.0870 32 H2 2.0182 -0.7822 -0.0375 H 1 noname 0.0660 33 H3 -1.8115 1.3177 -0.0536 H 1 noname 0.0845 34 H4 -2.7772 -0.6509 -0.0108 H 1 noname 0.0846 35 H5 1.0850 -2.4972 0.0003 H 1 noname 0.0638 36 H6 -3.9540 -4.3606 0.0659 H 1 noname 0.1358 37 H7 -5.6785 -5.8410 0.1041 H 1 noname 0.0857 38 H8 -1.4967 -7.0607 0.1015 H 1 noname 0.0641 39 H9 -0.3816 -8.7398 0.1260 H 1 noname 0.1273 40 H10 1.2899 -9.2560 0.1260 H 1 noname 0.1273 41 H11 4.5258 -5.2335 1.0584 H 1 noname 0.0312 42 H12 4.7090 -6.1046 -0.4830 H 1 noname 0.0312 43 H13 4.3123 -4.3694 -0.4830 H 1 noname 0.0312 44 H14 -2.1593 -9.4767 0.1509 H 1 noname 0.0667 45 H15 -4.8869 -11.7770 -1.1488 H 1 noname 0.0535 46 H16 -5.8318 -10.3237 -1.5532 H 1 noname 0.0535 47 H17 -4.0645 -10.3237 -1.7651 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 7 33 1 37 9 34 1 38 10 35 1 39 15 36 1 40 21 37 1 41 22 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 46 25 43 1 47 27 44 1 48 30 45 1 49 30 46 1 50 30 47 1 @SUBSTRUCTURE 1 noname 1