@MOLECULE 174494 68 72 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 0.0124 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 0.0236 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 -0.3099 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 0.0241 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 7.6150 3.0137 -1.7686 C.3 1 noname 0.1019 15 C12 -0.9909 0.9105 1.3939 C.2 1 noname 0.0514 16 C13 -1.2008 1.1035 3.8513 C.2 1 noname -0.0134 17 F2 8.1260 3.6725 -2.8569 F 1 noname -0.2495 18 N3 -1.5707 0.7067 0.1702 N.2 1 noname -0.2299 19 C14 -1.7656 0.8176 2.5809 C.2 1 noname -0.0109 20 C15 -2.8964 0.3820 0.0381 C.2 1 noname 0.0954 21 C16 -3.1135 0.4694 2.4013 C.2 1 noname 0.0567 22 N4 -3.6081 0.2650 1.1724 N.2 1 noname -0.2366 23 N5 -3.6160 0.1918 -1.1129 N.3 1 noname -0.0528 24 N6 -4.0175 0.4374 3.3557 N.3 1 noname -0.0852 25 C17 -3.4676 1.1303 -2.2113 C.3 1 noname 0.0380 26 C18 -4.6528 -0.8405 -1.1454 C.3 1 noname 0.0299 27 C19 -4.2543 -0.7682 4.0900 C.3 1 noname 0.0365 28 C20 -4.8396 1.5992 3.4231 C.3 1 noname 0.0284 29 C21 -4.8470 1.5829 -2.7936 C.3 1 noname 0.0625 30 C22 -2.6470 0.5447 -3.3720 C.3 1 noname -0.0468 31 C23 -6.0399 -0.2076 -1.4659 C.3 1 noname 0.0600 32 C24 -5.7682 -0.9222 4.4827 C.3 1 noname 0.0625 33 C25 -3.3960 -0.7709 5.3565 C.3 1 noname -0.0469 34 C26 -6.3005 1.1402 3.0942 C.3 1 noname 0.0599 35 O1 -6.0089 1.1435 -2.0247 O.3 1 noname -0.3783 36 O2 -6.7213 -0.1473 3.6742 O.3 1 noname -0.3783 37 H1 5.1307 2.0406 4.8041 H 1 noname 0.0653 38 H2 2.2020 2.8085 0.7403 H 1 noname 0.0634 39 H3 3.9464 3.7894 -0.3194 H 1 noname 0.0479 40 H4 5.0887 4.7763 0.8144 H 1 noname 0.0479 41 H5 2.7706 1.1916 4.7926 H 1 noname 0.0630 42 H6 6.2279 2.2209 0.3189 H 1 noname 0.1226 43 H7 5.6308 3.7555 -1.9870 H 1 noname 0.0455 44 H8 6.7731 4.7424 -0.8532 H 1 noname 0.0455 45 H9 0.5644 1.6967 4.9110 H 1 noname 0.0645 46 H10 8.4112 3.0434 -1.0249 H 1 noname 0.0637 47 H11 7.2689 2.0565 -2.1587 H 1 noname 0.0637 48 H12 -1.7962 1.0431 4.7623 H 1 noname 0.0632 49 H13 -2.9311 1.9434 -1.7222 H 1 noname 0.0493 50 H14 -4.3870 -1.4932 -1.9769 H 1 noname 0.0459 51 H15 -4.6974 -1.2395 -0.1320 H 1 noname 0.0459 52 H16 -3.9417 -1.5513 3.3993 H 1 noname 0.0492 53 H17 -4.8000 1.9306 4.4607 H 1 noname 0.0459 54 H18 -4.4895 2.2565 2.6272 H 1 noname 0.0459 55 H19 -4.8776 2.6706 -2.7296 H 1 noname 0.0582 56 H20 -4.9614 1.0903 -3.7592 H 1 noname 0.0582 57 H21 -2.6790 -0.5439 -3.3267 H 1 noname 0.0247 58 H22 -3.0667 0.8814 -4.3199 H 1 noname 0.0247 59 H23 -1.6133 0.8814 -3.2923 H 1 noname 0.0247 60 H24 -6.4842 -0.8123 -2.2564 H 1 noname 0.0580 61 H25 -6.5572 -0.0899 -0.5137 H 1 noname 0.0580 62 H26 -6.0387 -1.9601 4.2884 H 1 noname 0.0582 63 H27 -5.8755 -0.5097 5.4860 H 1 noname 0.0582 64 H28 -3.1932 -1.7992 5.6558 H 1 noname 0.0247 65 H29 -2.4550 -0.2577 5.1588 H 1 noname 0.0247 66 H30 -3.9285 -0.2577 6.1573 H 1 noname 0.0247 67 H31 -6.9665 1.8695 3.5553 H 1 noname 0.0580 68 H32 -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 11 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 4 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 11 43 1 48 11 44 1 49 13 45 1 50 14 46 1 51 14 47 1 52 16 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 @SUBSTRUCTURE 1 noname 1