@MOLECULE 76965484 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.0529 2.6777 -5.9245 O.3 1 noname -0.3930 2 O2 1.5830 2.7191 -0.2854 O.3 1 noname -0.3959 3 N1 -1.8700 0.6876 -0.0432 N.3 1 noname -0.3301 4 C1 0.5698 -0.6639 -1.6798 C.3 1 noname -0.0313 5 C2 1.3866 -1.3359 0.8189 C.3 1 noname -0.0276 6 C3 0.4883 -0.3864 -0.0888 C.3 1 noname -0.0220 7 C4 2.7493 -1.8062 0.1953 C.3 1 noname -0.0087 8 C5 1.0312 0.5306 -2.7325 C.3 1 noname -0.0242 9 C6 1.1477 -2.1299 -1.8956 C.3 1 noname -0.0487 10 C7 2.4567 -2.5385 -1.1611 C.3 1 noname -0.0435 11 C8 0.2517 1.9085 -2.3641 C.3 1 noname -0.0100 12 C9 1.8082 -0.8860 2.2484 C.3 1 noname -0.0455 13 C10 0.7442 0.0913 -4.2774 C.3 1 noname -0.0448 14 C11 3.2928 -2.5175 1.3460 C.2 1 noname -0.0809 15 C12 2.8962 -1.9289 2.6208 C.3 1 noname -0.0314 16 C13 -0.9898 -0.3499 0.4901 C.3 1 noname -0.0042 17 C14 3.8778 -0.7579 -0.0041 C.3 1 noname -0.0556 18 C15 2.5713 0.8268 -2.8013 C.3 1 noname -0.0590 19 C16 -0.1419 2.7954 -3.5692 C.3 1 noname -0.0214 20 C17 -0.5942 0.5579 -4.8600 C.3 1 noname -0.0264 21 C18 -0.6659 2.0944 -4.8428 C.3 1 noname 0.0545 22 C19 0.8656 3.0402 -1.4726 C.3 1 noname 0.0466 23 C20 4.1024 -3.5860 1.2488 C.2 1 noname -0.0895 24 H1 -0.4890 -0.8095 -1.9626 H 1 noname 0.0312 25 H2 0.7621 -2.2361 0.9705 H 1 noname 0.0315 26 H3 0.8734 0.5902 0.1108 H 1 noname 0.0322 27 H4 0.3704 -2.8591 -1.6225 H 1 noname 0.0270 28 H5 1.3646 -2.3607 -2.9315 H 1 noname 0.0270 29 H6 2.4029 -3.6154 -0.9860 H 1 noname 0.0275 30 H7 3.2605 -2.4187 -1.8979 H 1 noname 0.0275 31 H8 -0.7259 1.6754 -1.9509 H 1 noname 0.0333 32 H9 0.9887 -0.9070 2.9662 H 1 noname 0.0273 33 H10 2.2142 0.1311 2.2367 H 1 noname 0.0273 34 H11 0.7959 -0.9743 -4.4244 H 1 noname 0.0273 35 H12 1.4496 0.4449 -5.0452 H 1 noname 0.0273 36 H13 2.4730 -2.7096 3.2563 H 1 noname 0.0312 37 H14 3.7486 -1.4487 3.1212 H 1 noname 0.0312 38 H15 -1.5028 -1.2974 0.3172 H 1 noname 0.0428 39 H16 -0.9875 -0.1474 1.5600 H 1 noname 0.0428 40 H17 2.7716 1.5524 -3.5747 H 1 noname 0.0236 41 H18 2.9857 1.3478 -1.9438 H 1 noname 0.0236 42 H19 3.1227 -0.0868 -3.0313 H 1 noname 0.0236 43 H20 4.7407 -1.1479 -0.5451 H 1 noname 0.0239 44 H21 3.4495 0.0461 -0.5242 H 1 noname 0.0239 45 H22 4.1826 -0.3780 0.9710 H 1 noname 0.0239 46 H23 -0.8612 3.5482 -3.2467 H 1 noname 0.0297 47 H24 0.7888 3.2714 -3.8782 H 1 noname 0.0297 48 H25 -1.4114 0.1493 -4.2656 H 1 noname 0.0293 49 H26 -0.7160 0.2119 -5.8865 H 1 noname 0.0293 50 H27 -1.7193 2.3026 -4.9717 H 1 noname 0.0600 51 H28 0.0980 3.7797 -1.2444 H 1 noname 0.0566 52 H29 1.6128 3.5237 -2.1020 H 1 noname 0.0566 53 H30 4.4597 -4.0127 2.0665 H 1 noname 0.0537 54 H31 4.3604 -3.9489 0.3611 H 1 noname 0.0537 55 H32 -2.7887 0.6153 0.3987 H 1 noname 0.1184 56 H33 -1.9674 0.5657 -1.0533 H 1 noname 0.1184 57 H34 -0.2379 2.2705 -6.7671 H 1 noname 0.2104 58 H35 1.8931 3.5445 0.1423 H 1 noname 0.2100 @BOND 1 21 1 1 2 1 57 1 3 2 22 1 4 2 58 1 5 3 16 1 6 3 55 1 7 3 56 1 8 4 6 1 9 4 8 1 10 4 9 1 11 4 24 1 12 5 6 1 13 5 7 1 14 5 12 1 15 5 25 1 16 6 16 1 17 6 26 1 18 7 10 1 19 7 14 1 20 7 17 1 21 8 11 1 22 8 13 1 23 8 18 1 24 9 10 1 25 9 27 1 26 9 28 1 27 10 29 1 28 10 30 1 29 11 19 1 30 11 22 1 31 11 31 1 32 12 15 1 33 12 32 1 34 12 33 1 35 13 20 1 36 13 34 1 37 13 35 1 38 14 15 1 39 14 23 2 40 15 36 1 41 15 37 1 42 16 38 1 43 16 39 1 44 17 43 1 45 17 44 1 46 17 45 1 47 18 40 1 48 18 41 1 49 18 42 1 50 19 21 1 51 19 46 1 52 19 47 1 53 20 21 1 54 20 48 1 55 20 49 1 56 21 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 @SUBSTRUCTURE 1 noname 1