@MOLECULE 174334 56 60 1 SMALL USER_CHARGES @ATOM 1 F1 5.0889 2.6302 -1.2421 F 1 noname -0.1266 2 C1 4.5165 1.8911 -0.3373 C.2 1 noname 0.1008 3 N1 5.2426 1.2991 0.6764 N.2 1 noname -0.1499 4 C2 3.1133 1.6559 -0.3475 C.2 1 noname 0.0441 5 C3 4.7637 0.4865 1.6851 C.2 1 noname 0.1008 6 C4 2.5275 0.8362 0.6828 C.2 1 noname 0.0219 7 F2 5.5564 -0.0243 2.5814 F 1 noname -0.1266 8 C5 3.3620 0.2329 1.6994 C.2 1 noname 0.0441 9 C6 1.0880 0.6735 0.6631 C.2 1 noname 0.0311 10 N2 0.4054 0.7509 -0.5424 N.2 1 noname -0.1995 11 C7 0.3272 0.4752 1.8565 C.2 1 noname -0.0059 12 C8 -0.9577 0.6432 -0.6751 C.2 1 noname 0.0521 13 C9 -1.0711 0.3475 1.7827 C.2 1 noname -0.0126 14 N3 -1.6112 0.7646 -1.8772 N.2 1 noname -0.2299 15 C10 -1.7191 0.4241 0.5245 C.2 1 noname -0.0078 16 C11 -2.9751 0.6441 -1.9708 C.2 1 noname 0.0954 17 C12 -3.1340 0.3434 0.4270 C.2 1 noname 0.0571 18 N4 -3.6578 0.4280 -0.8176 N.2 1 noname -0.2365 19 N5 -3.7502 0.7960 -3.1030 N.3 1 noname -0.0528 20 N6 -4.0426 0.3021 1.4614 N.3 1 noname -0.0852 21 C13 -3.5037 1.9373 -3.9795 C.3 1 noname 0.0380 22 C14 -4.9421 -0.0395 -3.2760 C.3 1 noname 0.0299 23 C15 -4.4132 -0.9407 2.0981 C.3 1 noname 0.0365 24 C16 -4.6659 1.5505 1.8336 C.3 1 noname 0.0284 25 C17 -4.8364 2.6462 -4.4073 C.3 1 noname 0.0625 26 C18 -2.7466 1.5514 -5.2615 C.3 1 noname -0.0468 27 C19 -6.2204 0.8619 -3.3718 C.3 1 noname 0.0600 28 C20 -5.9419 -1.0539 2.3469 C.3 1 noname 0.0625 29 C21 -3.6688 -1.0741 3.4281 C.3 1 noname -0.0469 30 C22 -6.2199 1.4384 1.7393 C.3 1 noname 0.0599 31 O1 -5.9481 2.2924 -3.5293 O.3 1 noname -0.3783 32 O2 -6.7194 0.0454 1.7550 O.3 1 noname -0.3783 33 H1 2.4974 2.0965 -1.1315 H 1 noname 0.0677 34 H2 2.9373 -0.4087 2.4715 H 1 noname 0.0677 35 H3 0.8164 0.4210 2.8290 H 1 noname 0.0645 36 H4 -1.6483 0.1903 2.6939 H 1 noname 0.0632 37 H5 -2.8762 2.5616 -3.3435 H 1 noname 0.0493 38 H6 -4.8118 -0.5365 -4.2373 H 1 noname 0.0459 39 H7 -5.0183 -0.6301 -2.3630 H 1 noname 0.0459 40 H8 -4.0983 -1.6988 1.3811 H 1 noname 0.0492 41 H9 -4.4038 1.6983 2.8812 H 1 noname 0.0459 42 H10 -4.3359 2.2684 1.0827 H 1 noname 0.0459 43 H11 -4.6982 3.7183 -4.2670 H 1 noname 0.0582 44 H12 -5.1167 2.2563 -5.3859 H 1 noname 0.0582 45 H13 -2.6989 0.4654 -5.3424 H 1 noname 0.0247 46 H14 -3.2686 1.9576 -6.1279 H 1 noname 0.0247 47 H15 -1.7359 1.9576 -5.2229 H 1 noname 0.0247 48 H16 -6.7381 0.5831 -4.2897 H 1 noname 0.0580 49 H17 -6.7337 0.7889 -2.4130 H 1 noname 0.0580 50 H18 -6.2823 -1.9486 1.8256 H 1 noname 0.0582 51 H19 -6.0960 -0.9575 3.4216 H 1 noname 0.0582 52 H20 -3.5358 -2.1295 3.6658 H 1 noname 0.0247 53 H21 -2.6935 -0.5939 3.3484 H 1 noname 0.0247 54 H22 -4.2467 -0.5939 4.2177 H 1 noname 0.0247 55 H23 -6.6249 1.8902 2.6449 H 1 noname 0.0580 56 H24 -6.5061 1.8264 0.7618 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 20 1 22 17 18 1 23 21 19 1 24 19 22 1 25 23 20 1 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 1 32 24 30 1 33 25 31 1 34 27 31 1 35 28 32 1 36 30 32 1 37 4 33 1 38 8 34 1 39 11 35 1 40 13 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @SUBSTRUCTURE 1 noname 1