@MOLECULE 50388111 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0583 4.0157 2.1252 O.2 1 noname -0.2852 2 C1 -1.3011 2.7923 2.2081 C.2 1 noname 0.0432 3 N1 -2.0855 2.3300 3.1913 N.3 1 noname -0.0775 4 C2 -0.7576 1.9114 1.2804 C.2 1 noname 0.0614 5 N2 -0.9534 0.5732 1.2752 N.2 1 noname -0.1831 6 C3 0.0723 2.2797 0.2154 C.2 1 noname -0.0295 7 C4 -0.2660 0.0854 0.2270 C.2 1 noname -0.0274 8 N3 0.3486 1.1248 -0.4060 N.3 1 noname -0.0643 9 C5 -0.0915 -1.2409 -0.2335 C.2 1 noname 0.0828 10 C6 1.1355 0.9690 -1.4994 C.2 1 noname -0.0669 11 N4 0.6981 -1.3433 -1.3526 N.2 1 noname -0.2052 12 N5 -0.5372 -2.3700 0.3871 N.3 1 noname -0.0764 13 C7 1.3300 -0.3308 -2.0170 C.2 1 noname 0.0317 14 C8 -1.8757 -2.8517 0.1342 C.3 1 noname 0.0282 15 C9 0.4426 -3.1043 1.1462 C.3 1 noname 0.0282 16 C10 2.1579 -0.6169 -3.1654 C.2 1 noname -0.0020 17 C11 -1.9244 -4.4058 0.0178 C.3 1 noname 0.0599 18 C12 0.6034 -4.4981 0.4840 C.3 1 noname 0.0599 19 C13 2.3347 -1.9428 -3.6656 C.2 1 noname 0.0346 20 C14 2.8800 0.3655 -3.9104 C.2 1 noname 0.0346 21 O2 -0.6132 -5.0496 -0.1296 O.3 1 noname -0.3786 22 N6 3.1160 -2.2233 -4.7564 N.2 1 noname -0.2289 23 N7 3.6486 0.0551 -4.9904 N.2 1 noname -0.2289 24 C15 3.7726 -1.2317 -5.4234 C.2 1 noname 0.0902 25 N8 4.5300 -1.5184 -6.4909 N.3 1 noname -0.0794 26 H1 -1.6974 2.1558 4.1073 H 1 noname 0.1275 27 H2 -3.0649 2.1558 3.0164 H 1 noname 0.1275 28 H3 0.4314 3.2678 -0.0723 H 1 noname 0.0820 29 H4 1.5931 1.8527 -1.9441 H 1 noname 0.0819 30 H5 -2.4456 -2.5693 1.0194 H 1 noname 0.0459 31 H6 -2.1411 -2.4396 -0.8393 H 1 noname 0.0459 32 H7 1.3796 -2.5594 1.0313 H 1 noname 0.0459 33 H8 0.0106 -3.2427 2.1373 H 1 noname 0.0459 34 H9 -2.3073 -4.7813 0.9668 H 1 noname 0.0580 35 H10 -2.4472 -4.6363 -0.9104 H 1 noname 0.0580 36 H11 1.2927 -4.3679 -0.3502 H 1 noname 0.0580 37 H12 0.8434 -5.1968 1.2854 H 1 noname 0.0580 38 H13 1.8445 -2.7905 -3.1868 H 1 noname 0.0848 39 H14 2.8419 1.4200 -3.6371 H 1 noname 0.0848 40 H15 4.1021 -1.6265 -7.3994 H 1 noname 0.1273 41 H16 5.5289 -1.6265 -6.3871 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 3 26 1 30 3 27 1 31 6 28 1 32 10 29 1 33 14 30 1 34 14 31 1 35 15 32 1 36 15 33 1 37 17 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 25 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1