@MOLECULE 178226 66 69 1 SMALL USER_CHARGES @ATOM 1 F1 4.3123 -0.2660 -0.0796 F 1 noname -0.1591 2 C1 3.8992 -1.0883 -0.9992 C.2 1 noname 0.0565 3 C2 2.5173 -1.0417 -1.4355 C.2 1 noname 0.0208 4 C3 4.8140 -2.0308 -1.5708 C.2 1 noname 0.0242 5 C4 1.5448 -0.1899 -0.7934 C.2 1 noname 0.0762 6 C5 2.0995 -1.8886 -2.5069 C.2 1 noname -0.0089 7 C6 4.3269 -2.9023 -2.5953 C.2 1 noname 0.0049 8 N1 2.0434 0.9540 -0.3146 N.2 1 noname -0.2292 9 C7 0.1493 -0.3833 -0.5638 C.2 1 noname 0.0484 10 C8 2.9864 -2.8382 -3.0873 C.2 1 noname -0.0304 11 N2 5.1600 -3.8147 -3.1140 N.3 1 noname -0.1331 12 C9 1.3616 1.9325 0.3124 C.2 1 noname 0.1053 13 C10 -0.5532 -1.6120 -0.9806 C.2 1 noname 0.0394 14 C11 -0.5788 0.6049 0.1662 C.2 1 noname 0.1090 15 C12 6.1424 -4.3293 -2.3619 C.2 1 noname 0.0376 16 N3 0.0419 1.7535 0.5519 N.2 1 noname -0.2009 17 N4 2.0679 3.0207 0.6549 N.3 1 noname -0.0511 18 O1 -0.8411 -1.9096 -2.1601 O.2 1 noname -0.2883 19 N5 -0.8646 -2.4358 0.2004 N.3 1 noname -0.0608 20 O2 -1.9019 0.4507 0.5550 O.3 1 noname -0.2253 21 O3 6.9196 -5.1804 -2.8459 O.2 1 noname -0.2748 22 N6 6.2917 -3.9316 -1.0911 N.3 1 noname -0.0607 23 C13 2.0882 3.4552 2.0246 C.3 1 noname 0.0380 24 C14 2.9422 3.5969 -0.3358 C.3 1 noname 0.0299 25 C15 -2.1082 -2.0072 0.8775 C.3 1 noname 0.0353 26 C16 -0.0663 -3.5130 0.6367 C.3 1 noname 0.0034 27 C17 -2.0499 -0.6047 1.5384 C.3 1 noname 0.0843 28 C18 7.3254 -4.4731 -0.2997 C.3 1 noname -0.0076 29 C19 3.4953 4.0517 2.4380 C.3 1 noname 0.0625 30 C20 1.7453 2.2770 2.9385 C.3 1 noname -0.0468 31 C21 4.4062 3.3850 0.1854 C.3 1 noname 0.0600 32 C22 0.9847 -3.0017 1.6241 C.3 1 noname -0.0519 33 C23 -3.3252 -0.3700 2.3503 C.3 1 noname -0.0342 34 C24 -0.7958 -0.5766 2.4144 C.3 1 noname -0.0342 35 O4 4.6307 3.6565 1.6087 O.3 1 noname -0.3783 36 H1 5.8500 -2.0833 -1.2361 H 1 noname 0.0670 37 H2 1.0821 -1.8086 -2.8898 H 1 noname 0.0631 38 H3 2.6485 -3.4979 -3.8864 H 1 noname 0.0639 39 H4 5.0475 -4.1145 -4.0719 H 1 noname 0.1384 40 H5 5.6426 -3.2423 -0.7392 H 1 noname 0.1320 41 H6 1.3074 4.2151 2.0564 H 1 noname 0.0493 42 H7 2.8033 3.0049 -1.2404 H 1 noname 0.0459 43 H8 2.7247 4.6649 -0.3446 H 1 noname 0.0459 44 H9 -2.8474 -1.9423 0.0791 H 1 noname 0.0465 45 H10 -2.2417 -2.7250 1.6869 H 1 noname 0.0465 46 H11 -0.7444 -4.1752 1.1750 H 1 noname 0.0433 47 H12 0.4499 -3.8692 -0.2548 H 1 noname 0.0433 48 H13 7.0808 -4.3449 0.7548 H 1 noname 0.0397 49 H14 7.4343 -5.5348 -0.5210 H 1 noname 0.0397 50 H15 8.2602 -3.9581 -0.5210 H 1 noname 0.0397 51 H16 3.4365 5.1309 2.2970 H 1 noname 0.0582 52 H17 3.7379 3.6426 3.4188 H 1 noname 0.0582 53 H18 1.8354 2.5866 3.9797 H 1 noname 0.0247 54 H19 0.7236 1.9511 2.7434 H 1 noname 0.0247 55 H20 2.4327 1.4538 2.7434 H 1 noname 0.0247 56 H21 4.6239 2.3219 0.0830 H 1 noname 0.0580 57 H22 5.0290 4.1204 -0.3240 H 1 noname 0.0580 58 H23 0.6379 -3.1704 2.6436 H 1 noname 0.0243 59 H24 1.9218 -3.5355 1.4660 H 1 noname 0.0243 60 H25 1.1431 -1.9349 1.4660 H 1 noname 0.0243 61 H26 -3.0917 -0.4130 3.4141 H 1 noname 0.0260 62 H27 -3.7352 0.6104 2.1076 H 1 noname 0.0260 63 H28 -4.0573 -1.1402 2.1076 H 1 noname 0.0260 64 H29 -1.0862 -0.5831 3.4650 H 1 noname 0.0260 65 H30 -0.1839 -1.4531 2.2012 H 1 noname 0.0260 66 H31 -0.2238 0.3265 2.2012 H 1 noname 0.0260 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 9 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 23 17 1 25 17 24 1 26 19 25 1 27 19 26 1 28 20 27 1 29 22 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 25 27 1 34 26 32 1 35 27 33 1 36 27 34 1 37 29 35 1 38 31 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 11 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1