@MOLECULE DB07382 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 -6.1729 -3.3981 -1.1156 N.2 1 noname -0.2303 2 C1 -4.9305 -3.8094 -0.8049 C.2 1 noname 0.0848 3 C2 -6.6219 -2.2035 -0.6462 C.2 1 noname 0.0404 4 N2 -4.1540 -2.9814 -0.0227 N.2 1 noname -0.2555 5 N3 -4.4756 -4.9951 -1.2938 N.3 1 noname 0.0325 6 N4 -7.7914 -1.8263 -1.2040 N.3 1 noname 0.0161 7 C3 -5.8673 -1.3576 0.2030 C.2 1 noname -0.0230 8 C4 -4.5732 -1.7999 0.5073 C.2 1 noname 0.0087 9 C5 -3.2670 -5.4293 -0.8909 C.2 1 noname -0.0094 10 C6 -7.8313 -1.2582 -2.4482 C.2 1 noname -0.0434 11 C7 -2.1303 -5.0214 -1.6505 C.2 1 noname 0.0006 12 C8 -3.1716 -6.1038 0.3711 C.2 1 noname -0.0344 13 N5 -8.9697 -0.9409 -3.0756 N.3 1 noname -0.0356 14 C9 -6.7817 -0.8577 -3.2807 C.2 1 noname -0.0033 15 C10 -0.8799 -5.2797 -1.0435 C.2 1 noname 0.0058 16 C11 -1.9023 -6.3656 0.9552 C.2 1 noname -0.0315 17 N6 -8.7016 -0.3874 -4.1966 N.2 1 noname -0.3535 18 C12 -7.3746 -0.2955 -4.3856 C.2 1 noname 0.0142 19 N7 0.3568 -4.9951 -1.4680 N.2 1 noname -0.2497 20 C13 -0.7817 -5.9115 0.2082 C.2 1 noname -0.0709 21 C14 -6.6954 0.2877 -5.5390 C.3 1 noname 0.0549 22 C15 1.2008 -5.4331 -0.5115 C.2 1 noname -0.0500 23 N8 0.5180 -5.9893 0.5111 N.3 1 noname -0.0444 24 C16 -7.0934 1.7587 -5.6752 C.3 1 noname -0.0442 25 C17 -7.7322 0.7062 -6.5834 C.3 1 noname -0.0442 26 H1 -5.0238 -5.5416 -1.9425 H 1 noname 0.1373 27 H2 -8.6457 -1.9706 -0.6848 H 1 noname 0.1370 28 H3 -6.2596 -0.4209 0.5991 H 1 noname 0.0672 29 H4 -3.9001 -1.2314 1.1491 H 1 noname 0.0841 30 H5 -2.2115 -4.5450 -2.6275 H 1 noname 0.0662 31 H6 -4.0745 -6.4214 0.8927 H 1 noname 0.0640 32 H7 -9.9110 -1.0990 -2.7453 H 1 noname 0.1766 33 H8 -5.7114 -0.9631 -3.1033 H 1 noname 0.0673 34 H9 -1.7957 -6.8795 1.9105 H 1 noname 0.0643 35 H10 -5.7683 -0.2853 -5.5271 H 1 noname 0.0369 36 H11 2.2865 -5.3491 -0.5585 H 1 noname 0.1013 37 H12 0.9091 -6.3912 1.3511 H 1 noname 0.1537 38 H13 -7.7327 2.1499 -4.8838 H 1 noname 0.0273 39 H14 -6.3550 2.4055 -6.1490 H 1 noname 0.0273 40 H15 -7.3879 0.7036 -7.6176 H 1 noname 0.0273 41 H16 -8.7657 0.4480 -6.3524 H 1 noname 0.0273 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 5 9 1 9 6 10 1 10 7 8 1 11 9 11 2 12 9 12 1 13 10 13 1 14 10 14 2 15 11 15 1 16 12 16 2 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 23 1 29 24 25 1 30 5 26 1 31 6 27 1 32 7 28 1 33 8 29 1 34 11 30 1 35 12 31 1 36 13 32 1 37 14 33 1 38 16 34 1 39 21 35 1 40 22 36 1 41 23 37 1 42 24 38 1 43 24 39 1 44 25 40 1 45 25 41 1 @SUBSTRUCTURE 1 noname 1