@MOLECULE 174487 62 66 1 SMALL USER_CHARGES @ATOM 1 F1 6.1942 3.3246 2.7804 F 1 noname -0.1625 2 C1 4.9692 2.8863 2.7767 C.2 1 noname 0.0405 3 C2 4.1695 3.1167 1.6132 C.2 1 noname 0.0123 4 C3 4.4911 2.1989 3.9358 C.2 1 noname 0.0024 5 C4 2.8256 2.6412 1.6184 C.2 1 noname -0.0079 6 C5 4.7137 3.8183 0.4542 C.3 1 noname 0.0208 7 C6 3.1478 1.7256 3.9204 C.2 1 noname -0.0158 8 C7 2.2957 1.9475 2.7697 C.2 1 noname -0.0301 9 N1 5.8651 3.0818 -0.0649 N.3 1 noname -0.3264 10 C8 0.9288 1.5345 2.7359 C.2 1 noname 0.0302 11 N2 0.3194 1.2462 1.5292 N.2 1 noname -0.2035 12 C9 0.1409 1.4683 3.9330 C.2 1 noname -0.0094 13 C10 -0.9909 0.9105 1.3939 C.2 1 noname 0.0514 14 C11 -1.2008 1.1035 3.8513 C.2 1 noname -0.0134 15 N3 -1.5707 0.7067 0.1702 N.2 1 noname -0.2299 16 C12 -1.7656 0.8176 2.5809 C.2 1 noname -0.0109 17 C13 -2.8964 0.3820 0.0381 C.2 1 noname 0.0954 18 C14 -3.1135 0.4694 2.4013 C.2 1 noname 0.0567 19 N4 -3.6081 0.2650 1.1724 N.2 1 noname -0.2366 20 N5 -3.6160 0.1918 -1.1129 N.3 1 noname -0.0528 21 N6 -4.0175 0.4374 3.3557 N.3 1 noname -0.0852 22 C15 -3.4676 1.1303 -2.2113 C.3 1 noname 0.0380 23 C16 -4.6528 -0.8405 -1.1454 C.3 1 noname 0.0299 24 C17 -4.2543 -0.7682 4.0900 C.3 1 noname 0.0365 25 C18 -4.8396 1.5992 3.4231 C.3 1 noname 0.0284 26 C19 -4.8470 1.5829 -2.7936 C.3 1 noname 0.0625 27 C20 -2.6470 0.5447 -3.3720 C.3 1 noname -0.0468 28 C21 -6.0399 -0.2076 -1.4659 C.3 1 noname 0.0600 29 C22 -5.7682 -0.9222 4.4827 C.3 1 noname 0.0625 30 C23 -3.3960 -0.7709 5.3565 C.3 1 noname -0.0469 31 C24 -6.3005 1.1402 3.0942 C.3 1 noname 0.0599 32 O1 -6.0089 1.1435 -2.0247 O.3 1 noname -0.3783 33 O2 -6.7213 -0.1473 3.6742 O.3 1 noname -0.3783 34 H1 5.1307 2.0406 4.8041 H 1 noname 0.0653 35 H2 2.2020 2.8085 0.7403 H 1 noname 0.0634 36 H3 3.9464 3.7894 -0.3194 H 1 noname 0.0477 37 H4 5.0887 4.7763 0.8144 H 1 noname 0.0477 38 H5 2.7706 1.1916 4.7926 H 1 noname 0.0630 39 H6 5.7915 2.0906 -0.2442 H 1 noname 0.1187 40 H7 6.7341 3.5643 -0.2442 H 1 noname 0.1187 41 H8 0.5644 1.6967 4.9110 H 1 noname 0.0645 42 H9 -1.7962 1.0431 4.7623 H 1 noname 0.0632 43 H10 -2.9311 1.9434 -1.7222 H 1 noname 0.0493 44 H11 -4.3870 -1.4932 -1.9769 H 1 noname 0.0459 45 H12 -4.6974 -1.2395 -0.1320 H 1 noname 0.0459 46 H13 -3.9417 -1.5513 3.3993 H 1 noname 0.0492 47 H14 -4.8000 1.9306 4.4607 H 1 noname 0.0459 48 H15 -4.4895 2.2565 2.6272 H 1 noname 0.0459 49 H16 -4.8776 2.6706 -2.7296 H 1 noname 0.0582 50 H17 -4.9614 1.0903 -3.7592 H 1 noname 0.0582 51 H18 -2.6790 -0.5439 -3.3267 H 1 noname 0.0247 52 H19 -3.0667 0.8814 -4.3199 H 1 noname 0.0247 53 H20 -1.6133 0.8814 -3.2923 H 1 noname 0.0247 54 H21 -6.4842 -0.8123 -2.2564 H 1 noname 0.0580 55 H22 -6.5572 -0.0899 -0.5137 H 1 noname 0.0580 56 H23 -6.0387 -1.9601 4.2884 H 1 noname 0.0582 57 H24 -5.8755 -0.5097 5.4860 H 1 noname 0.0582 58 H25 -3.1932 -1.7992 5.6558 H 1 noname 0.0247 59 H26 -2.4550 -0.2577 5.1588 H 1 noname 0.0247 60 H27 -3.9285 -0.2577 6.1573 H 1 noname 0.0247 61 H28 -6.9665 1.8695 3.5553 H 1 noname 0.0580 62 H29 -6.3383 0.9717 2.0179 H 1 noname 0.0580 @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 2 8 6 9 1 9 7 8 1 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 22 20 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 26 32 1 35 28 32 1 36 29 33 1 37 31 33 1 38 4 34 1 39 5 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 9 40 1 45 12 41 1 46 14 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 @SUBSTRUCTURE 1 noname 1