@MOLECULE 50039850 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 5.8291 -5.9959 0.4269 O.3 1 noname -0.2487 2 C1 5.3213 -4.7594 0.6158 C.2 1 noname 0.0326 3 C2 4.7958 -6.9591 0.5715 C.3 1 noname 0.0440 4 N1 4.8258 -4.0579 -0.4684 N.2 1 noname -0.2277 5 C3 5.3070 -4.2081 1.9186 C.2 1 noname 0.0028 6 C4 4.2848 -2.7816 -0.3706 C.2 1 noname 0.0077 7 C5 4.7475 -2.8953 2.0021 C.2 1 noname -0.0265 8 C6 4.2305 -2.1441 0.9187 C.2 1 noname -0.0101 9 N2 3.7035 -0.8849 1.0543 N.3 1 noname 0.0131 10 C7 3.3784 0.1943 1.8976 C.2 1 noname 0.0637 11 N3 2.8307 1.0940 1.0110 N.2 1 noname -0.2442 12 C8 3.4505 0.5870 3.2983 C.2 1 noname 0.0145 13 C9 2.3464 2.3306 1.3354 C.2 1 noname 0.0221 14 C10 3.9474 -0.0898 4.4527 C.2 1 noname 0.0827 15 C11 2.9337 1.8940 3.6123 C.2 1 noname 0.0078 16 C12 2.3840 2.7754 2.6685 C.2 1 noname -0.0225 17 N4 3.9126 0.4897 5.7089 N.2 1 noname -0.2171 18 N5 4.4748 -1.3373 4.3488 N.2 1 noname -0.2385 19 C13 1.8762 4.0894 3.0523 C.3 1 noname 0.0856 20 C14 4.3835 -0.1482 6.8119 C.2 1 noname 0.0964 21 C15 4.9529 -1.9936 5.4470 C.2 1 noname 0.0686 22 O2 0.8271 3.9342 3.9965 O.3 1 noname -0.3856 23 C16 3.0064 4.9106 3.6761 C.3 1 noname -0.0320 24 C17 1.3444 4.8125 1.8132 C.3 1 noname -0.0320 25 N6 4.8984 -1.3851 6.6627 N.2 1 noname -0.2273 26 N7 4.3375 0.4367 8.0166 N.3 1 noname -0.0771 27 C18 5.5166 -3.3342 5.3177 C.3 1 noname 0.0696 28 H1 4.6079 -7.1342 1.6308 H 1 noname 0.0535 29 H2 3.8863 -6.5903 0.0974 H 1 noname 0.0535 30 H3 5.1000 -7.8923 0.0974 H 1 noname 0.0535 31 H4 5.6935 -4.7479 2.7831 H 1 noname 0.0667 32 H5 3.9156 -2.2971 -1.2745 H 1 noname 0.0857 33 H6 4.7118 -2.4228 2.9837 H 1 noname 0.0641 34 H7 3.4344 -0.6451 0.1108 H 1 noname 0.1358 35 H8 1.9356 2.9540 0.5412 H 1 noname 0.0843 36 H9 2.9606 2.2432 4.6444 H 1 noname 0.0635 37 H10 1.1860 3.9873 4.8853 H 1 noname 0.2112 38 H11 2.9358 4.8593 4.7626 H 1 noname 0.0263 39 H12 3.9675 4.5088 3.3551 H 1 noname 0.0263 40 H13 2.9212 5.9488 3.3551 H 1 noname 0.0263 41 H14 1.0266 4.0785 1.0727 H 1 noname 0.0263 42 H15 0.4961 5.4370 2.0932 H 1 noname 0.0263 43 H16 2.1317 5.4370 1.3911 H 1 noname 0.0263 44 H17 5.1942 0.6572 8.5041 H 1 noname 0.1273 45 H18 3.4461 0.6572 8.4372 H 1 noname 0.1273 46 H19 5.6921 -3.7516 6.3092 H 1 noname 0.0312 47 H20 4.8188 -3.9708 4.7738 H 1 noname 0.0312 48 H21 6.4596 -3.2809 4.7738 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 1 29 21 25 1 30 3 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 9 34 1 37 13 35 1 38 15 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1