@MOLECULE 142973 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.4755 -0.0694 -0.3760 O.3 1 noname -0.3534 2 C1 1.9415 1.2052 -0.2482 C.2 1 noname 0.1319 3 C2 0.1444 -0.0298 -0.1675 C.2 1 noname 0.0331 4 N1 0.9357 2.0543 0.0356 N.2 1 noname -0.2002 5 N2 3.2251 1.5641 -0.3862 N.3 1 noname -0.0643 6 C3 -0.1756 1.3118 0.0889 C.2 1 noname 0.0475 7 C4 -0.8039 -1.0857 -0.1843 C.2 1 noname 0.0063 8 C5 -1.5046 1.6944 0.3510 C.2 1 noname 0.0236 9 C6 -2.1447 -0.6909 0.0808 C.2 1 noname -0.0132 10 C7 -2.5210 0.6733 0.3507 C.2 1 noname -0.0095 11 C8 -3.9219 0.9854 0.6007 C.2 1 noname 0.0234 12 N3 -4.9065 0.0479 0.3606 N.2 1 noname -0.2262 13 C9 -4.3300 2.2813 1.0575 C.2 1 noname -0.0039 14 C10 -6.2417 0.3026 0.4986 C.2 1 noname 0.0248 15 C11 -5.6950 2.5823 1.2613 C.2 1 noname -0.0026 16 C12 -6.6567 1.5849 0.9785 C.2 1 noname -0.0056 17 C13 -7.2384 -0.5950 0.0413 C.2 1 noname -0.0044 18 N4 -7.9933 1.8635 1.0917 N.2 1 noname -0.2393 19 C14 -8.6221 -0.2087 -0.0339 C.2 1 noname 0.0154 20 C15 -8.9605 1.0242 0.6062 C.2 1 noname -0.0033 21 N5 -9.5627 -0.8758 -0.8608 N.3 1 noname -0.1220 22 C16 -9.2271 -1.3325 -2.2109 C.3 1 noname 0.0160 23 C17 -10.9406 -1.1116 -0.4863 C.3 1 noname 0.0160 24 C18 -10.0715 -0.6060 -3.3096 C.3 1 noname 0.0117 25 C19 -11.9087 -0.3250 -1.4156 C.3 1 noname 0.0117 26 N6 -11.3450 -0.0019 -2.7752 N.3 1 noname -0.2983 27 C20 -12.3997 -0.1200 -3.7807 C.3 1 noname 0.0041 28 C21 -11.9781 0.6204 -5.0515 C.3 1 noname -0.0498 29 C22 -12.6326 -1.5971 -4.1046 C.3 1 noname -0.0498 30 H1 3.9445 0.8571 -0.4382 H 1 noname 0.1278 31 H2 3.4733 2.5418 -0.4382 H 1 noname 0.1278 32 H3 -0.5240 -2.1198 -0.3853 H 1 noname 0.0651 33 H4 -1.7376 2.7410 0.5467 H 1 noname 0.0653 34 H5 -2.9135 -1.4637 0.0769 H 1 noname 0.0630 35 H6 -3.5868 3.0541 1.2540 H 1 noname 0.0646 36 H7 -5.9993 3.5623 1.6287 H 1 noname 0.0646 37 H8 -6.9358 -1.5987 -0.2574 H 1 noname 0.0663 38 H9 -9.9975 1.3367 0.7289 H 1 noname 0.0856 39 H10 -8.1864 -1.0422 -2.3550 H 1 noname 0.0448 40 H11 -9.5066 -2.3859 -2.2288 H 1 noname 0.0448 41 H12 -11.1052 -2.1753 -0.6587 H 1 noname 0.0448 42 H13 -11.0375 -0.7010 0.5187 H 1 noname 0.0448 43 H14 -9.4755 0.2389 -3.6546 H 1 noname 0.0444 44 H15 -10.3912 -1.3720 -4.0160 H 1 noname 0.0444 45 H16 -12.7529 -0.9870 -1.6087 H 1 noname 0.0444 46 H17 -12.0720 0.6418 -0.9394 H 1 noname 0.0444 47 H18 -13.2982 0.3269 -3.3551 H 1 noname 0.0461 48 H19 -11.7213 -0.1030 -5.8253 H 1 noname 0.0246 49 H20 -12.8010 1.2459 -5.3975 H 1 noname 0.0246 50 H21 -11.1116 1.2459 -4.8370 H 1 noname 0.0246 51 H22 -12.7217 -2.1627 -3.1771 H 1 noname 0.0246 52 H23 -13.5500 -1.7018 -4.6837 H 1 noname 0.0246 53 H24 -11.7918 -1.9790 -4.6837 H 1 noname 0.0246 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 25 26 1 31 26 27 1 32 27 28 1 33 27 29 1 34 5 30 1 35 5 31 1 36 7 32 1 37 8 33 1 38 9 34 1 39 13 35 1 40 15 36 1 41 17 37 1 42 20 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1