@MOLECULE 50394184 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 7.7018 3.2292 -2.8371 S 1 noname -0.1226 2 O1 7.2077 4.7297 -3.0176 O.2 1 noname -0.1995 3 O2 7.8201 2.8929 -1.2876 O.2 1 noname -0.1995 4 N1 6.5629 2.1536 -3.5760 N.3 1 noname -0.0105 5 C1 9.2480 3.0369 -3.5888 C.2 1 noname 0.0094 6 C2 9.6417 1.7897 -4.0595 C.2 1 noname -0.0055 7 C3 10.0968 4.1296 -3.7219 C.2 1 noname 0.0145 8 C4 10.8841 1.6352 -4.6634 C.2 1 noname -0.0438 9 C5 8.7502 0.6420 -3.9197 C.3 1 noname 0.0107 10 C6 11.3392 3.9751 -4.3258 C.2 1 noname -0.0162 11 C7 11.7328 2.7279 -4.7966 C.2 1 noname -0.0265 12 N2 12.1574 5.0285 -4.4541 N.3 1 noname 0.0309 13 C8 13.2887 4.6441 -5.0608 C.2 1 noname 0.0890 14 N3 13.4400 4.6725 -6.4186 N.2 1 noname -0.2202 15 N4 14.3783 4.1938 -4.3673 N.2 1 noname -0.2331 16 C9 14.5990 4.2742 -7.0644 C.2 1 noname 0.0290 17 C10 15.5690 3.7758 -4.9150 C.2 1 noname 0.0128 18 C11 14.6628 4.3453 -8.5072 C.2 1 noname -0.0078 19 C12 15.7292 3.7894 -6.3081 C.2 1 noname -0.0162 20 C13 13.4496 4.1675 -9.2604 C.2 1 noname 0.0068 21 C14 15.9339 4.5933 -9.1550 C.2 1 noname -0.0061 22 C15 13.5306 4.2324 -10.6719 C.2 1 noname 0.0237 23 C16 15.9817 4.6397 -10.5596 C.2 1 noname 0.0070 24 N5 14.7788 4.4581 -11.2188 N.2 1 noname -0.2392 25 C17 12.4047 4.0760 -11.4719 C.2 1 noname -0.0295 26 C18 12.5200 4.1455 -12.8553 C.2 1 noname -0.0260 27 C19 11.1635 3.8501 -10.8884 C.2 1 noname -0.0260 28 C20 11.3941 3.9891 -13.6553 C.2 1 noname -0.0265 29 C21 10.0376 3.6937 -11.6884 C.2 1 noname -0.0265 30 C22 10.1529 3.7632 -13.0718 C.2 1 noname -0.0119 31 N6 9.0675 3.6124 -13.8430 N.3 1 noname -0.1358 32 C23 9.1854 3.0882 -15.0706 C.2 1 noname 0.0374 33 O3 8.1729 2.9475 -15.7900 O.2 1 noname -0.2749 34 N7 10.3887 2.7147 -15.5269 N.3 1 noname -0.0607 35 C24 10.5127 2.1631 -16.8186 C.3 1 noname -0.0076 36 H1 5.6303 2.4758 -3.7914 H 1 noname 0.1404 37 H2 6.8315 1.2041 -3.7914 H 1 noname 0.1404 38 H3 9.7881 5.1076 -3.3527 H 1 noname 0.0656 39 H4 11.1927 0.6572 -5.0326 H 1 noname 0.0626 40 H5 8.5887 0.4341 -2.8620 H 1 noname 0.0280 41 H6 7.7953 0.8634 -4.3964 H 1 noname 0.0280 42 H7 9.2010 -0.2285 -4.3964 H 1 noname 0.0280 43 H8 12.7071 2.6067 -5.2701 H 1 noname 0.0639 44 H9 11.9531 5.9670 -4.1418 H 1 noname 0.1373 45 H10 16.3708 3.4401 -4.2573 H 1 noname 0.0841 46 H11 16.6581 3.4501 -6.7666 H 1 noname 0.0661 47 H12 12.4914 3.9879 -8.7729 H 1 noname 0.0652 48 H13 16.8518 4.7447 -8.5871 H 1 noname 0.0645 49 H14 16.9068 4.8083 -11.1108 H 1 noname 0.0839 50 H15 13.4934 4.3226 -13.3129 H 1 noname 0.0630 51 H16 11.0731 3.7956 -9.8035 H 1 noname 0.0630 52 H17 11.4845 4.0436 -14.7402 H 1 noname 0.0639 53 H18 9.0643 3.5165 -11.2308 H 1 noname 0.0639 54 H19 8.1606 3.8939 -13.4991 H 1 noname 0.1384 55 H20 11.1806 2.8455 -14.9140 H 1 noname 0.1320 56 H21 10.5062 1.0752 -16.7513 H 1 noname 0.0397 57 H22 9.6779 2.4939 -17.4366 H 1 noname 0.0397 58 H23 11.4498 2.4939 -17.2665 H 1 noname 0.0397 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 10 12 1 12 10 11 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 24 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 4 36 1 40 4 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 9 42 1 46 11 43 1 47 12 44 1 48 17 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 31 54 1 58 34 55 1 59 35 56 1 60 35 57 1 61 35 58 1 @SUBSTRUCTURE 1 noname 1