@MOLECULE 136900 47 51 1 SMALL USER_CHARGES @ATOM 1 F1 4.2428 4.7906 2.1253 F 1 noname -0.1692 2 C1 4.6686 3.5332 1.7828 C.3 1 noname 0.4048 3 F2 6.0385 3.4899 1.8155 F 1 noname -0.1692 4 F3 4.1612 2.6210 2.6717 F 1 noname -0.1692 5 C2 4.1824 3.1970 0.3754 C.3 1 noname 0.1170 6 N1 4.7431 4.2002 -0.5865 N.3 1 noname -0.3038 7 C3 4.4924 1.6979 0.0506 C.3 1 noname 0.0289 8 C4 5.0371 3.8324 -2.0074 C.3 1 noname 0.0091 9 N2 5.0462 1.5076 -1.2753 N.3 1 noname -0.0890 10 C5 4.6981 2.3638 -2.3865 C.3 1 noname 0.0172 11 C6 6.0596 0.6386 -1.4855 C.2 1 noname 0.0496 12 N3 7.2730 1.2418 -1.5012 N.2 1 noname -0.2421 13 C7 5.9604 -0.7508 -1.7850 C.2 1 noname 0.0118 14 C8 8.3923 0.5851 -1.8268 C.2 1 noname 0.0591 15 N4 7.1100 -1.4028 -2.0969 N.2 1 noname -0.2344 16 C9 8.3306 -0.8105 -2.1427 C.2 1 noname 0.0172 17 C10 9.5949 1.2890 -1.8700 C.2 1 noname 0.0069 18 C11 9.4655 -1.5745 -2.4895 C.2 1 noname -0.0091 19 C12 10.7888 0.5773 -2.2239 C.2 1 noname -0.0269 20 C13 10.6749 -0.8461 -2.5158 C.2 1 noname -0.0360 21 C14 12.0647 1.2686 -2.2827 C.2 1 noname -0.0205 22 C15 13.2488 0.5367 -2.6315 C.2 1 noname 0.0109 23 C16 12.1796 2.6841 -1.9972 C.2 1 noname -0.0264 24 C17 14.4602 1.2417 -2.6757 C.2 1 noname 0.0438 25 C18 13.3826 3.4151 -2.0343 C.2 1 noname 0.0022 26 N5 15.6819 0.7842 -2.9714 N.2 1 noname -0.2007 27 C19 14.4895 2.6128 -2.3856 C.2 1 noname 0.0272 28 C20 16.4818 1.8716 -2.8668 C.2 1 noname 0.1318 29 O1 15.7709 2.9792 -2.5138 O.3 1 noname -0.3546 30 N6 17.8042 1.8600 -3.0829 N.3 1 noname -0.0643 31 H1 3.1040 3.3238 0.2795 H 1 noname 0.0573 32 H2 4.9263 5.1421 -0.2712 H 1 noname 0.1229 33 H3 5.2835 1.3743 0.7269 H 1 noname 0.0454 34 H4 3.5417 1.1652 0.0294 H 1 noname 0.0454 35 H5 4.3760 4.4630 -2.6020 H 1 noname 0.0441 36 H6 6.1181 3.9324 -2.1042 H 1 noname 0.0441 37 H7 3.6166 2.2817 -2.4948 H 1 noname 0.0448 38 H8 5.3521 2.0647 -3.2057 H 1 noname 0.0448 39 H9 5.0218 -1.3049 -1.7757 H 1 noname 0.0873 40 H10 9.6014 2.3536 -1.6362 H 1 noname 0.0652 41 H11 9.4123 -2.6389 -2.7180 H 1 noname 0.0646 42 H12 11.5688 -1.4131 -2.7754 H 1 noname 0.0629 43 H13 13.2285 -0.5294 -2.8576 H 1 noname 0.0652 44 H14 11.2847 3.2471 -1.7318 H 1 noname 0.0630 45 H15 13.4495 4.4809 -1.8160 H 1 noname 0.0651 46 H16 18.2949 0.9810 -3.1643 H 1 noname 0.1278 47 H17 18.3102 2.7303 -3.1643 H 1 noname 0.1278 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 2 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 10 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 2 18 15 16 1 19 16 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 20 2 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 1 29 24 27 2 30 25 27 1 31 26 28 2 32 27 29 1 33 28 30 1 34 28 29 1 35 5 31 1 36 6 32 1 37 7 33 1 38 7 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 13 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 22 43 1 48 23 44 1 49 25 45 1 50 30 46 1 51 30 47 1 @SUBSTRUCTURE 1 noname 1