@MOLECULE 50390408 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.7327 -0.0659 -0.2493 S.3 1 noname -0.1846 2 C1 2.1540 1.5815 0.1119 C.2 1 noname 0.0946 3 C2 -0.0058 0.1068 0.0220 C.2 1 noname 0.0464 4 N1 0.9630 2.1577 0.3990 N.2 1 noname -0.1943 5 N2 3.3322 2.2590 0.0531 N.3 1 noname -0.0903 6 C3 -0.9013 -0.9768 -0.0784 C.2 1 noname -0.0538 7 C4 -0.1697 1.4725 0.3723 C.2 1 noname 0.0428 8 C5 3.3521 3.6377 0.1536 C.2 1 noname 0.0547 9 C6 -2.3008 -0.7562 0.1596 C.2 1 noname -0.0304 10 C7 -0.3919 -2.2842 -0.3814 C.2 1 noname -0.0304 11 C8 -1.3666 2.2521 0.7392 C.3 1 noname 0.0421 12 O1 2.2668 4.2465 0.2519 O.2 1 noname -0.2705 13 N3 4.4396 4.4784 0.1037 N.3 1 noname -0.0387 14 C9 -3.1810 -1.8576 0.1827 C.2 1 noname -0.0385 15 C10 -1.2608 -3.3981 -0.3596 C.2 1 noname -0.0385 16 C11 4.4988 5.9020 0.3698 C.3 1 noname 0.0917 17 C12 5.7120 4.1126 -0.4096 C.3 1 noname 0.0080 18 C13 -2.6471 -3.1869 -0.0271 C.2 1 noname -0.0029 19 C14 3.3833 6.6889 0.8924 C.2 1 noname 0.0415 20 C15 5.0158 6.4003 -0.9664 C.3 1 noname -0.0273 21 C16 5.8786 5.2151 -1.4509 C.3 1 noname -0.0378 22 N4 -3.4249 -4.3118 0.1631 N.3 1 noname -0.0045 23 O2 2.3129 6.9018 0.3429 O.2 1 noname -0.2923 24 N5 3.5527 7.2356 2.1040 N.3 1 noname -0.0851 25 N6 -3.1502 -5.4880 -0.3181 N.2 1 noname -0.2885 26 C17 -4.5347 -4.4304 0.9344 C.2 1 noname -0.0637 27 C18 -4.0217 -6.4051 0.1112 C.2 1 noname 0.0176 28 C19 -4.9345 -5.7521 0.9256 C.2 1 noname -0.0043 29 H1 4.1904 1.7397 -0.0649 H 1 noname 0.1409 30 H2 -2.6949 0.2469 0.3228 H 1 noname 0.0630 31 H3 0.6592 -2.4318 -0.6290 H 1 noname 0.0630 32 H4 -1.4473 2.3046 1.8249 H 1 noname 0.0296 33 H5 -1.2829 3.2596 0.3319 H 1 noname 0.0296 34 H6 -2.2543 1.7681 0.3319 H 1 noname 0.0296 35 H7 -4.2431 -1.6863 0.3575 H 1 noname 0.0643 36 H8 -0.8736 -4.3901 -0.5923 H 1 noname 0.0643 37 H9 5.0626 6.0204 1.2951 H 1 noname 0.0569 38 H10 6.4449 4.2411 0.3869 H 1 noname 0.0436 39 H11 5.6092 3.1472 -0.9051 H 1 noname 0.0436 40 H12 4.1644 6.5062 -1.6387 H 1 noname 0.0288 41 H13 5.6707 7.2511 -0.7781 H 1 noname 0.0288 42 H14 6.9212 5.5319 -1.4227 H 1 noname 0.0280 43 H15 5.4451 4.8493 -2.3817 H 1 noname 0.0280 44 H16 4.4829 7.4416 2.4395 H 1 noname 0.1271 45 H17 2.7504 7.4416 2.6818 H 1 noname 0.1271 46 H18 -5.0182 -3.6107 1.4658 H 1 noname 0.0813 47 H19 -3.9938 -7.4634 -0.1483 H 1 noname 0.0856 48 H20 -5.7867 -6.1862 1.4486 H 1 noname 0.0653 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 2 16 16 13 1 17 13 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 21 1 27 22 25 1 28 22 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 5 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 24 44 1 48 24 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1