@MOLECULE 125271 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.9348 1.5085 1.9921 O.3 1 noname -0.2487 2 C1 3.6744 1.0589 1.8141 C.2 1 noname 0.0326 3 C2 5.8541 0.5569 1.4767 C.3 1 noname 0.0440 4 N1 3.0898 0.2922 2.8030 N.2 1 noname -0.2277 5 C3 2.9836 1.3896 0.6084 C.2 1 noname 0.0027 6 C4 1.8116 -0.2283 2.7082 C.2 1 noname 0.0076 7 C5 1.6656 0.8545 0.5003 C.2 1 noname -0.0266 8 C6 1.0598 0.0177 1.5120 C.2 1 noname -0.0101 9 N2 -0.1972 -0.5309 1.3776 N.3 1 noname 0.0114 10 C7 -0.9970 -0.4101 0.2813 C.2 1 noname 0.0550 11 N3 -0.4633 -0.8699 -0.8981 N.2 1 noname -0.2482 12 C8 -2.1643 0.4045 0.3161 C.2 1 noname 0.0049 13 C9 -0.9843 -0.5466 -2.1109 C.2 1 noname 0.0130 14 C10 -2.7416 0.9157 1.5337 C.2 1 noname 0.0642 15 C11 -2.7155 0.7317 -0.9517 C.2 1 noname -0.0059 16 C12 -2.1137 0.3013 -2.1545 C.2 1 noname -0.0324 17 N4 -2.5909 0.2300 2.7111 N.2 1 noname -0.2501 18 C13 -3.4621 2.1395 1.6081 C.2 1 noname 0.0373 19 C14 -2.6741 0.6982 -3.4385 C.3 1 noname 0.0266 20 C15 -3.1058 0.6198 3.9188 C.2 1 noname 0.0550 21 N5 -3.7705 3.0827 0.7175 N.2 1 noname -0.2203 22 C16 -4.0031 2.5166 2.8368 C.2 1 noname 0.1148 23 N6 -2.0564 1.8890 -3.8728 N.3 1 noname -0.1425 24 N7 -3.8392 1.7754 3.9665 N.2 1 noname -0.2292 25 C17 -2.8790 -0.1749 5.1224 C.3 1 noname 0.0663 26 C18 -4.5257 4.0002 1.3556 C.2 1 noname -0.0476 27 N8 -4.6765 3.6622 2.6521 N.3 1 noname 0.0020 28 C19 -2.5721 2.2543 -5.0545 C.2 1 noname -0.0358 29 C20 -2.1165 3.4061 -5.6854 C.2 1 noname -0.0696 30 C21 -3.5626 1.4816 -5.6493 C.2 1 noname -0.0696 31 C22 -2.6514 3.7850 -6.9111 C.2 1 noname -0.0654 32 C23 -4.0975 1.8605 -6.8750 C.2 1 noname -0.0654 33 C24 -3.6419 3.0123 -7.5059 C.2 1 noname -0.0927 34 H1 6.3484 0.0451 2.3024 H 1 noname 0.0535 35 H2 5.3196 -0.1708 0.8661 H 1 noname 0.0535 36 H3 6.5998 1.0658 0.8661 H 1 noname 0.0535 37 H4 3.4297 2.0055 -0.1725 H 1 noname 0.0667 38 H5 1.4135 -0.8080 3.5410 H 1 noname 0.0857 39 H6 1.0953 1.0962 -0.3966 H 1 noname 0.0641 40 H7 -0.5642 -1.0683 2.1500 H 1 noname 0.1358 41 H8 -0.5168 -0.9496 -3.0093 H 1 noname 0.0843 42 H9 -3.6254 1.3296 -1.0030 H 1 noname 0.0634 43 H10 -2.4004 -0.0686 -4.1632 H 1 noname 0.0482 44 H11 -3.7235 0.9423 -3.2732 H 1 noname 0.0482 45 H12 -1.3360 2.4138 -3.3978 H 1 noname 0.1285 46 H13 -2.9262 -1.2348 4.8722 H 1 noname 0.0312 47 H14 -1.8963 0.0584 5.5320 H 1 noname 0.0312 48 H15 -3.6455 0.0584 5.8615 H 1 noname 0.0312 49 H16 -4.9531 4.8881 0.8899 H 1 noname 0.1013 50 H17 -5.1960 4.1712 3.3529 H 1 noname 0.1552 51 H18 -1.3398 4.0121 -5.2189 H 1 noname 0.0639 52 H19 -3.9199 0.5784 -5.1545 H 1 noname 0.0639 53 H20 -2.2941 4.6882 -7.4058 H 1 noname 0.0623 54 H21 -4.8743 1.2545 -7.3414 H 1 noname 0.0623 55 H22 -4.0614 3.3094 -8.4670 H 1 noname 0.0622 @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 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 3 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 19 43 1 48 19 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 30 52 1 57 31 53 1 58 32 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1