@MOLECULE 174490 65 69 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 0.0232 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 -0.3155 10 C8 0.9288 1.5345 2.7359 C.2 1 noname 0.0302 11 C9 6.4100 3.7844 -1.2254 C.3 1 noname -0.0161 12 N2 0.3194 1.2462 1.5292 N.2 1 noname -0.2035 13 C10 0.1409 1.4683 3.9330 C.2 1 noname -0.0094 14 C11 -0.9909 0.9105 1.3939 C.2 1 noname 0.0514 15 C12 -1.2008 1.1035 3.8513 C.2 1 noname -0.0134 16 N3 -1.5707 0.7067 0.1702 N.2 1 noname -0.2299 17 C13 -1.7656 0.8176 2.5809 C.2 1 noname -0.0109 18 C14 -2.8964 0.3820 0.0381 C.2 1 noname 0.0954 19 C15 -3.1135 0.4694 2.4013 C.2 1 noname 0.0567 20 N4 -3.6081 0.2650 1.1724 N.2 1 noname -0.2366 21 N5 -3.6160 0.1918 -1.1129 N.3 1 noname -0.0528 22 N6 -4.0175 0.4374 3.3557 N.3 1 noname -0.0852 23 C16 -3.4676 1.1303 -2.2113 C.3 1 noname 0.0380 24 C17 -4.6528 -0.8405 -1.1454 C.3 1 noname 0.0299 25 C18 -4.2543 -0.7682 4.0900 C.3 1 noname 0.0365 26 C19 -4.8396 1.5992 3.4231 C.3 1 noname 0.0284 27 C20 -4.8470 1.5829 -2.7936 C.3 1 noname 0.0625 28 C21 -2.6470 0.5447 -3.3720 C.3 1 noname -0.0468 29 C22 -6.0399 -0.2076 -1.4659 C.3 1 noname 0.0600 30 C23 -5.7682 -0.9222 4.4827 C.3 1 noname 0.0625 31 C24 -3.3960 -0.7709 5.3565 C.3 1 noname -0.0469 32 C25 -6.3005 1.1402 3.0942 C.3 1 noname 0.0599 33 O1 -6.0089 1.1435 -2.0247 O.3 1 noname -0.3783 34 O2 -6.7213 -0.1473 3.6742 O.3 1 noname -0.3783 35 H1 5.1307 2.0406 4.8041 H 1 noname 0.0653 36 H2 2.2020 2.8085 0.7403 H 1 noname 0.0634 37 H3 3.9464 3.7894 -0.3194 H 1 noname 0.0479 38 H4 5.0887 4.7763 0.8144 H 1 noname 0.0479 39 H5 2.7706 1.1916 4.7926 H 1 noname 0.0630 40 H6 6.2279 2.2209 0.3189 H 1 noname 0.1222 41 H7 6.7554 3.0578 -1.9608 H 1 noname 0.0391 42 H8 5.6349 4.4096 -1.6686 H 1 noname 0.0391 43 H9 7.2461 4.4096 -0.9121 H 1 noname 0.0391 44 H10 0.5644 1.6967 4.9110 H 1 noname 0.0645 45 H11 -1.7962 1.0431 4.7623 H 1 noname 0.0632 46 H12 -2.9311 1.9434 -1.7222 H 1 noname 0.0493 47 H13 -4.3870 -1.4932 -1.9769 H 1 noname 0.0459 48 H14 -4.6974 -1.2395 -0.1320 H 1 noname 0.0459 49 H15 -3.9417 -1.5513 3.3993 H 1 noname 0.0492 50 H16 -4.8000 1.9306 4.4607 H 1 noname 0.0459 51 H17 -4.4895 2.2565 2.6272 H 1 noname 0.0459 52 H18 -4.8776 2.6706 -2.7296 H 1 noname 0.0582 53 H19 -4.9614 1.0903 -3.7592 H 1 noname 0.0582 54 H20 -2.6790 -0.5439 -3.3267 H 1 noname 0.0247 55 H21 -3.0667 0.8814 -4.3199 H 1 noname 0.0247 56 H22 -1.6133 0.8814 -3.2923 H 1 noname 0.0247 57 H23 -6.4842 -0.8123 -2.2564 H 1 noname 0.0580 58 H24 -6.5572 -0.0899 -0.5137 H 1 noname 0.0580 59 H25 -6.0387 -1.9601 4.2884 H 1 noname 0.0582 60 H26 -5.8755 -0.5097 5.4860 H 1 noname 0.0582 61 H27 -3.1932 -1.7992 5.6558 H 1 noname 0.0247 62 H28 -2.4550 -0.2577 5.1588 H 1 noname 0.0247 63 H29 -3.9285 -0.2577 6.1573 H 1 noname 0.0247 64 H30 -6.9665 1.8695 3.5553 H 1 noname 0.0580 65 H31 -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 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 4 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 11 41 1 46 11 42 1 47 11 43 1 48 13 44 1 49 15 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 @SUBSTRUCTURE 1 noname 1