@MOLECULE 115575 49 51 1 SMALL USER_CHARGES @ATOM 1 N1 1.9763 5.3802 1.4298 N.1 1 noname -0.1923 2 C1 2.2488 4.4515 0.8124 C.1 1 noname 0.0683 3 C2 2.5720 3.3496 0.0799 C.3 1 noname 0.0766 4 C3 1.3504 2.6931 -0.3764 C.2 1 noname -0.0336 5 C4 3.4081 3.7693 -1.1307 C.3 1 noname -0.0426 6 C5 3.3790 2.3803 0.9459 C.3 1 noname -0.0426 7 C6 0.7678 1.6904 0.4542 C.2 1 noname -0.0418 8 C7 0.7930 3.0881 -1.6404 C.2 1 noname -0.0418 9 C8 -0.4189 1.0763 -0.0252 C.2 1 noname -0.0280 10 C9 -0.4028 2.4434 -2.0840 C.2 1 noname -0.0280 11 C10 -1.0414 1.4143 -1.2800 C.2 1 noname -0.0276 12 C11 -2.2723 0.7531 -1.7402 C.2 1 noname 0.0473 13 N2 -2.7990 1.1372 -2.9512 N.2 1 noname -0.2244 14 C12 -2.9773 -0.2796 -1.0110 C.2 1 noname 0.0385 15 C13 -3.9380 0.5909 -3.4768 C.2 1 noname 0.0452 16 C14 -2.6360 -0.7750 0.1442 C.1 1 noname -0.0103 17 C15 -4.1469 -0.8261 -1.5717 C.2 1 noname 0.0366 18 N3 -4.5917 -0.3814 -2.7771 N.2 1 noname -0.2330 19 C16 -2.1941 -1.1190 1.2035 C.1 1 noname -0.0269 20 C17 -4.8811 -1.8684 -0.8603 C.3 1 noname 0.0467 21 C18 -1.6448 -1.4208 2.3403 C.2 1 noname -0.0258 22 C19 -6.3037 -1.3844 -0.5726 C.3 1 noname -0.0597 23 C20 -2.0608 -0.7495 3.5276 C.2 1 noname 0.0129 24 C21 -0.6966 -2.4865 2.4273 C.2 1 noname -0.0243 25 N4 -1.5359 -1.2114 4.7109 N.2 1 noname -0.2633 26 C22 -0.1730 -2.9385 3.6682 C.2 1 noname -0.0315 27 C23 -0.6430 -2.2503 4.8162 C.2 1 noname 0.0173 28 N5 -0.2073 -2.6210 6.0279 N.3 1 noname -0.1209 29 H1 3.7669 2.8807 -1.6501 H 1 noname 0.0250 30 H2 2.7943 4.3631 -1.8080 H 1 noname 0.0250 31 H3 4.2589 4.3631 -0.7964 H 1 noname 0.0250 32 H4 3.1985 2.5971 1.9988 H 1 noname 0.0250 33 H5 3.0728 1.3571 0.7279 H 1 noname 0.0250 34 H6 4.4407 2.4961 0.7279 H 1 noname 0.0250 35 H7 1.2086 1.4068 1.4099 H 1 noname 0.0626 36 H8 1.2663 3.8589 -2.2485 H 1 noname 0.0626 37 H9 -0.8739 0.3084 0.6004 H 1 noname 0.0629 38 H10 -0.8308 2.7385 -3.0421 H 1 noname 0.0629 39 H11 -4.3200 0.9261 -4.4411 H 1 noname 0.1061 40 H12 -4.9526 -2.7090 -1.5505 H 1 noname 0.0329 41 H13 -4.3752 -1.9911 0.0974 H 1 noname 0.0329 42 H14 -6.4587 -1.3317 0.5050 H 1 noname 0.0234 43 H15 -6.4464 -0.3958 -1.0090 H 1 noname 0.0234 44 H16 -7.0197 -2.0809 -1.0090 H 1 noname 0.0234 45 H17 -2.7571 0.0891 3.5305 H 1 noname 0.0853 46 H18 -0.3597 -2.9734 1.5121 H 1 noname 0.0637 47 H19 0.5417 -3.7587 3.7349 H 1 noname 0.0656 48 H20 0.7800 -2.7607 6.1886 H 1 noname 0.1257 49 H21 -0.8662 -2.7607 6.7806 H 1 noname 0.1257 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 15 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 26 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1