@MOLECULE 72941751 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 3.7793 1.4236 0.3734 S 1 noname -0.0133 2 O1 4.9040 2.5163 0.7156 O.2 1 noname -0.1663 3 O2 3.8960 0.3294 1.5369 O.2 1 noname -0.1663 4 N1 4.2072 2.2687 -2.5592 N.3 1 noname -0.0926 5 N2 4.1048 0.5491 -1.0339 N.2 1 noname -0.0907 6 N3 4.4084 0.1219 -3.1911 N.3 1 noname 0.0504 7 N4 1.0500 0.0330 0.1886 N.3 1 noname -0.0083 8 N5 0.7014 4.0754 0.1479 N.2 1 noname -0.2583 9 N6 6.7449 -0.2856 -3.4858 N.1 1 noname -0.1722 10 C1 5.0214 5.3921 -3.0657 C.3 1 noname -0.0520 11 C2 3.8265 5.1451 -4.0164 C.3 1 noname -0.0520 12 C3 3.5882 3.6981 -4.5801 C.3 1 noname -0.0399 13 C4 4.9969 4.5468 -1.7732 C.3 1 noname -0.0399 14 C5 3.1488 2.6981 -3.4531 C.3 1 noname 0.0055 15 C6 5.3256 3.0646 -2.1070 C.3 1 noname 0.0055 16 C7 4.2353 0.9955 -2.2304 C.2 1 noname -0.0292 17 C8 2.1539 2.1811 0.2346 C.2 1 noname 0.0505 18 C9 0.9847 1.3748 0.0007 C.2 1 noname 0.0660 19 C10 1.9739 3.5916 0.3355 C.2 1 noname 0.0754 20 C11 5.6226 -0.0899 -3.3442 C.1 1 noname 0.0368 21 C12 1.2334 -0.5586 1.4134 C.2 1 noname -0.0345 22 C13 -0.3070 1.9116 -0.2381 C.2 1 noname -0.0008 23 C14 1.6117 -1.9425 1.4205 C.2 1 noname -0.0656 24 C15 -0.4098 3.3195 -0.1471 C.2 1 noname 0.0313 25 C16 1.8857 -2.5921 2.6653 C.2 1 noname -0.0611 26 C17 1.1036 0.1758 2.6553 C.2 1 noname -0.0690 27 C18 1.7718 -1.8332 3.8759 C.2 1 noname -0.0898 28 C19 1.3844 -0.4571 3.8984 C.2 1 noname -0.0656 29 C20 2.2734 -3.9992 2.7018 C.3 1 noname -0.0017 30 H1 5.9541 5.2118 -3.6001 H 1 noname 0.0267 31 H2 4.9733 6.4452 -2.7889 H 1 noname 0.0267 32 H3 3.8669 5.8549 -4.8426 H 1 noname 0.0267 33 H4 2.9490 5.3645 -3.4081 H 1 noname 0.0267 34 H5 5.7361 4.9339 -1.0719 H 1 noname 0.0280 35 H6 4.0018 4.6393 -1.3379 H 1 noname 0.0280 36 H7 4.5024 3.3363 -5.0507 H 1 noname 0.0280 37 H8 2.7609 3.7644 -5.2867 H 1 noname 0.0280 38 H9 6.1220 3.0275 -2.8501 H 1 noname 0.0435 39 H10 5.7189 2.5545 -1.2277 H 1 noname 0.0435 40 H11 2.6785 1.8249 -3.9053 H 1 noname 0.0435 41 H12 2.3670 3.1847 -2.8699 H 1 noname 0.0435 42 H13 3.9624 -0.7075 -2.9582 H 1 noname 0.1488 43 H14 0.3089 -0.3940 -0.2690 H 1 noname 0.1342 44 H15 2.7557 4.2146 0.5382 H 1 noname 0.0857 45 H16 -1.1084 1.3212 -0.4607 H 1 noname 0.0656 46 H17 1.6847 -2.4596 0.5443 H 1 noname 0.0642 47 H18 -1.3093 3.7752 -0.3006 H 1 noname 0.0839 48 H19 0.8093 1.1523 2.6385 H 1 noname 0.0639 49 H20 1.9764 -2.2959 4.7616 H 1 noname 0.0625 50 H21 1.3116 0.0547 4.7777 H 1 noname 0.0623 51 H22 3.1925 -4.1377 2.1324 H 1 noname 0.0279 52 H23 1.4803 -4.6060 2.2649 H 1 noname 0.0279 53 H24 2.4368 -4.3043 3.7354 H 1 noname 0.0279 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 17 1 5 4 14 1 6 4 15 1 7 4 16 1 8 5 16 2 9 6 16 1 10 6 20 1 11 6 42 1 12 7 18 1 13 7 21 1 14 7 43 1 15 8 19 2 16 8 24 1 17 9 20 3 18 10 11 1 19 10 13 1 20 10 30 1 21 10 31 1 22 11 12 1 23 11 32 1 24 11 33 1 25 12 14 1 26 12 36 1 27 12 37 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 40 1 32 14 41 1 33 15 38 1 34 15 39 1 35 17 18 2 36 17 19 1 37 18 22 1 38 19 44 1 39 21 23 1 40 21 26 2 41 22 24 2 42 22 45 1 43 23 25 2 44 23 46 1 45 24 47 1 46 25 27 1 47 25 29 1 48 26 28 1 49 26 48 1 50 27 28 2 51 27 49 1 52 28 50 1 53 29 51 1 54 29 52 1 55 29 53 1 @SUBSTRUCTURE 1 noname 1