@MOLECULE DB01095 56 58 1 SMALL USER_CHARGES @ATOM 1 F1 4.6731 -4.3832 -0.2280 F 1 noname -0.1651 2 C1 3.8938 -3.3438 -0.1580 C.2 1 noname 0.0281 3 C2 4.4393 -2.0653 -0.1533 C.2 1 noname -0.0029 4 C3 2.5158 -3.5118 -0.0878 C.2 1 noname -0.0029 5 C4 3.6067 -0.9548 -0.0785 C.2 1 noname -0.0256 6 C5 1.6832 -2.4013 -0.0129 C.2 1 noname -0.0256 7 C6 2.2286 -1.1228 -0.0083 C.2 1 noname -0.0411 8 C7 1.3960 -0.0122 0.0665 C.2 1 noname -0.0092 9 C8 0.0047 -0.0041 0.1422 C.2 1 noname -0.0227 10 C9 1.7777 1.3332 0.0818 C.2 1 noname -0.0830 11 C10 -0.4087 1.3352 0.2311 C.2 1 noname -0.0820 12 C11 -0.9256 -1.0829 0.0210 C.2 1 noname -0.0368 13 N1 0.6838 2.1194 0.1946 N.3 1 noname -0.0586 14 C12 3.0582 1.7833 -0.0040 C.2 1 noname -0.0387 15 C13 -1.7934 1.7037 0.2293 C.2 1 noname -0.0432 16 C14 -2.3066 -0.7254 -0.0339 C.2 1 noname -0.0535 17 C15 0.6872 3.5277 0.2627 C.3 1 noname -0.0550 18 C16 3.3122 2.9635 -0.5622 C.2 1 noname -0.0460 19 C17 -2.7315 0.6395 0.0744 C.2 1 noname -0.0509 20 C18 0.7866 3.9674 1.7248 C.3 1 noname -0.0464 21 C19 -0.6069 4.0709 -0.3464 C.3 1 noname -0.0464 22 C20 4.6586 3.4368 -0.6524 C.3 1 noname 0.0750 23 O1 4.6717 4.7094 -1.2823 O.3 1 noname -0.3888 24 C21 5.4914 2.4518 -1.4752 C.3 1 noname 0.0034 25 C22 6.9320 2.9582 -1.5717 C.3 1 noname 0.0662 26 O2 7.7049 2.0440 -2.3354 O.3 1 noname -0.3923 27 C23 7.5255 3.0785 -0.1666 C.3 1 noname 0.0596 28 C24 8.9001 3.5618 -0.2587 C.2 1 noname 0.1361 29 O3 9.5736 3.7323 0.7804 O.2 1 noname -0.2551 30 O4 9.4438 3.8245 -1.4662 O.3 1 noname -0.2182 31 H1 5.5199 -1.9336 -0.2084 H 1 noname 0.0653 32 H2 2.0881 -4.5144 -0.0914 H 1 noname 0.0653 33 H3 4.0344 0.0478 -0.0749 H 1 noname 0.0630 34 H4 0.6026 -2.5330 0.0421 H 1 noname 0.0630 35 H5 -0.5996 -2.1219 -0.0268 H 1 noname 0.0629 36 H6 3.8899 1.1918 0.3789 H 1 noname 0.0640 37 H7 -2.1162 2.7389 0.3398 H 1 noname 0.0642 38 H8 -3.0517 -1.5107 -0.1612 H 1 noname 0.0622 39 H9 1.5613 3.8380 -0.3098 H 1 noname 0.0503 40 H10 2.4511 3.5207 -0.9311 H 1 noname 0.0603 41 H11 -3.7953 0.8743 0.0381 H 1 noname 0.0623 42 H12 0.8302 3.0874 2.3667 H 1 noname 0.0249 43 H13 1.6881 4.5639 1.8644 H 1 noname 0.0249 44 H14 -0.0878 4.5639 1.9851 H 1 noname 0.0249 45 H15 -1.2915 4.3583 0.4517 H 1 noname 0.0249 46 H16 -0.3811 4.9414 -0.9624 H 1 noname 0.0249 47 H17 -1.0701 3.3002 -0.9624 H 1 noname 0.0249 48 H18 5.0313 3.5752 0.3625 H 1 noname 0.0646 49 H19 4.6789 5.3976 -0.6131 H 1 noname 0.2108 50 H20 5.5228 1.5191 -0.9120 H 1 noname 0.0323 51 H21 5.0851 2.4643 -2.4865 H 1 noname 0.0323 52 H22 6.9859 3.9050 -2.1090 H 1 noname 0.0606 53 H23 8.1934 1.4663 -1.7444 H 1 noname 0.2104 54 H24 6.9697 3.8542 0.3602 H 1 noname 0.0399 55 H25 7.5883 2.0738 0.2513 H 1 noname 0.0399 56 H26 9.6449 2.9990 -1.9130 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 13 17 1 19 14 18 2 20 15 19 2 21 16 19 1 22 17 20 1 23 17 21 1 24 18 22 1 25 22 23 1 26 22 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 12 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 25 52 1 55 26 53 1 56 27 54 1 57 27 55 1 58 30 56 1 @SUBSTRUCTURE 1 noname 1