@MOLECULE 115948 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.7772 3.2890 0.7651 O.2 1 noname -0.2945 2 C1 2.7576 3.0960 0.0682 C.2 1 noname 0.0164 3 N1 2.1917 4.1754 -0.7953 N.3 1 noname -0.0646 4 C2 2.0680 1.7973 0.0661 C.2 1 noname -0.0086 5 C3 2.8268 5.4682 -0.3884 C.3 1 noname 0.0297 6 C4 0.7022 4.1876 -1.0795 C.3 1 noname 0.0297 7 C5 2.3276 0.8544 -0.9747 C.2 1 noname -0.0068 8 C6 1.0898 1.6098 1.0895 C.2 1 noname -0.0110 9 C7 1.9549 6.2966 0.6165 C.3 1 noname 0.0600 10 C8 -0.1022 5.3540 -0.4269 C.3 1 noname 0.0600 11 C9 1.5241 -0.3200 -1.0140 C.2 1 noname -0.0240 12 C10 3.3781 1.0864 -1.9617 C.3 1 noname 0.0087 13 C11 0.2969 0.4330 1.0264 C.2 1 noname -0.0274 14 O2 0.5710 5.8496 0.7619 O.3 1 noname -0.3786 15 C12 0.5041 -0.5458 -0.0255 C.2 1 noname -0.0146 16 C13 -0.3119 -1.7427 -0.0490 C.2 1 noname 0.0474 17 N2 -1.5579 -1.5974 0.5169 N.2 1 noname -0.2232 18 C14 0.0593 -3.0382 -0.5657 C.2 1 noname 0.0397 19 C15 -2.4652 -2.6040 0.6630 C.2 1 noname 0.0453 20 C16 1.1893 -3.4038 -1.1545 C.1 1 noname -0.0102 21 C17 -0.8903 -4.0634 -0.4004 C.2 1 noname 0.0368 22 N3 -2.0915 -3.8300 0.1965 N.2 1 noname -0.2318 23 C18 2.2025 -3.7713 -1.6984 C.1 1 noname -0.0269 24 C19 -0.5806 -5.4073 -0.8797 C.3 1 noname 0.0467 25 C20 3.3263 -4.1606 -2.2986 C.2 1 noname -0.0258 26 C21 -0.6188 -6.3886 0.2935 C.3 1 noname -0.0597 27 C22 4.2508 -3.1852 -2.7865 C.2 1 noname 0.0129 28 C23 3.6411 -5.5494 -2.4681 C.2 1 noname -0.0243 29 N4 5.4028 -3.6438 -3.3980 N.2 1 noname -0.2633 30 C24 4.8361 -6.0003 -3.1023 C.2 1 noname -0.0315 31 C25 5.7118 -4.9779 -3.5644 C.2 1 noname 0.0173 32 N5 6.8568 -5.3173 -4.1720 N.3 1 noname -0.1209 33 H1 3.7352 5.1834 0.1425 H 1 noname 0.0459 34 H2 2.8924 6.0532 -1.3058 H 1 noname 0.0459 35 H3 0.6245 4.3351 -2.1567 H 1 noname 0.0459 36 H4 0.3237 3.2714 -0.6262 H 1 noname 0.0459 37 H5 0.9534 2.3380 1.8890 H 1 noname 0.0631 38 H6 2.3870 6.1489 1.6062 H 1 noname 0.0580 39 H7 1.8672 7.3020 0.2046 H 1 noname 0.0580 40 H8 -0.0992 6.1904 -1.1259 H 1 noname 0.0580 41 H9 -1.0476 4.9455 -0.0699 H 1 noname 0.0580 42 H10 1.6908 -1.0505 -1.8056 H 1 noname 0.0632 43 H11 4.3179 1.2939 -1.4501 H 1 noname 0.0280 44 H12 3.4922 0.2002 -2.5860 H 1 noname 0.0280 45 H13 3.1084 1.9382 -2.5860 H 1 noname 0.0280 46 H14 -0.4706 0.2809 1.7853 H 1 noname 0.0629 47 H15 -3.4371 -2.4375 1.1276 H 1 noname 0.1061 48 H16 -1.3884 -5.6763 -1.5604 H 1 noname 0.0329 49 H17 0.4466 -5.3671 -1.2420 H 1 noname 0.0329 50 H18 -0.6064 -7.4101 -0.0867 H 1 noname 0.0234 51 H19 0.2509 -6.2274 0.9304 H 1 noname 0.0234 52 H20 -1.5281 -6.2274 0.8725 H 1 noname 0.0234 53 H21 4.0806 -2.1125 -2.6940 H 1 noname 0.0853 54 H22 2.9397 -6.2970 -2.0976 H 1 noname 0.0637 55 H23 5.0654 -7.0587 -3.2259 H 1 noname 0.0656 56 H24 7.0398 -6.2838 -4.4010 H 1 noname 0.1257 57 H25 7.5370 -4.6066 -4.4010 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 19 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 30 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1