@MOLECULE 50336409 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.4805 -2.1641 -0.7830 O.2 1 noname -0.2746 2 C1 2.0733 -1.1818 -0.2868 C.2 1 noname 0.0976 3 N1 3.4226 -1.3123 0.1202 N.3 1 noname -0.1329 4 C2 1.3783 0.0623 -0.1370 C.2 1 noname 0.0279 5 C3 4.0849 -2.4892 0.0314 C.2 1 noname -0.0023 6 C4 -0.0117 0.0138 0.1684 C.2 1 noname 0.0689 7 C5 2.0716 1.2799 -0.3917 C.2 1 noname 0.0072 8 C6 5.4566 -2.4860 0.3697 C.2 1 noname 0.0287 9 C7 3.4944 -3.7507 -0.3690 C.2 1 noname -0.0072 10 N2 -0.6939 -1.1745 0.3904 N.2 1 noname -0.2602 11 C8 -0.7040 1.2693 0.2245 C.2 1 noname -0.0312 12 C9 1.3734 2.5028 -0.3211 C.2 1 noname -0.0435 13 C10 3.4934 1.2620 -0.7230 C.3 1 noname 0.0105 14 N3 6.1321 -3.6887 0.2965 N.2 1 noname -0.2195 15 C11 4.1935 -4.9785 -0.4415 C.2 1 noname 0.0110 16 C12 -2.0239 -1.1979 0.6773 C.2 1 noname 0.0591 17 C13 -2.0797 1.2174 0.5230 C.2 1 noname 0.0477 18 C14 -0.0136 2.4963 -0.0130 C.2 1 noname -0.0110 19 C15 5.5531 -4.8839 -0.0849 C.2 1 noname 0.0563 20 N4 -2.6728 0.0004 0.7364 N.2 1 noname -0.2556 21 C16 -2.7280 -2.4551 0.9125 C.3 1 noname 0.0674 22 N5 -2.8001 2.3449 0.5975 N.3 1 noname -0.1122 23 O2 6.3153 -5.9976 -0.1167 O.3 1 noname -0.2452 24 C17 6.2656 -6.6416 1.1479 C.3 1 noname 0.0440 25 H1 3.9379 -0.5273 0.4921 H 1 noname 0.1375 26 H2 5.9792 -1.5807 0.6787 H 1 noname 0.0857 27 H3 2.4383 -3.7782 -0.6374 H 1 noname 0.0641 28 H4 1.8988 3.4405 -0.5023 H 1 noname 0.0625 29 H5 4.0804 1.2546 0.1954 H 1 noname 0.0280 30 H6 3.7194 0.3691 -1.3059 H 1 noname 0.0280 31 H7 3.7418 2.1489 -1.3059 H 1 noname 0.0280 32 H8 3.7257 -5.9149 -0.7455 H 1 noname 0.0667 33 H9 -0.5532 3.4418 0.0418 H 1 noname 0.0630 34 H10 -2.8224 -2.6235 1.9853 H 1 noname 0.0312 35 H11 -3.7202 -2.4053 0.4640 H 1 noname 0.0312 36 H12 -2.1672 -3.2751 0.4640 H 1 noname 0.0312 37 H13 -2.3346 3.2407 0.6255 H 1 noname 0.1258 38 H14 -3.8087 2.2988 0.6255 H 1 noname 0.1258 39 H15 6.2712 -7.7223 1.0058 H 1 noname 0.0535 40 H16 7.1330 -6.3484 1.7393 H 1 noname 0.0535 41 H17 5.3544 -6.3484 1.6693 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 15 2 15 10 16 1 16 11 17 2 17 11 18 1 18 12 18 2 19 14 19 2 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 20 1 25 19 23 1 26 23 24 1 27 3 25 1 28 8 26 1 29 9 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 18 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1