@MOLECULE DB07261 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 4.5472 2.7644 0.4006 S 1 noname -0.0931 2 O1 3.2492 3.4128 -0.2801 O.2 1 noname -0.1924 3 O2 4.3287 2.6562 1.9886 O.2 1 noname -0.1924 4 N1 4.8007 1.1341 -0.2022 N.3 1 noname 0.0116 5 C1 5.9770 3.7429 0.0830 C.2 1 noname 0.0903 6 C2 3.6285 0.2963 0.1235 C.3 1 noname 0.0996 7 S2 7.6050 3.3813 0.6389 S.3 1 noname -0.1539 8 C3 6.0026 4.9700 -0.5929 C.2 1 noname 0.0881 9 C4 4.1058 -1.1231 0.4385 C.2 1 noname 0.0525 10 C5 2.7151 0.0593 -1.0837 C.3 1 noname -0.0146 11 C6 8.3097 4.8622 0.0270 C.2 1 noname 0.0705 12 C7 7.2720 5.5755 -0.6192 C.2 1 noname 0.0700 13 O3 4.2310 -1.6994 1.5407 O.2 1 noname -0.2886 14 N2 4.3713 -1.6103 -0.8961 N.3 1 noname -0.0610 15 C8 3.3918 -1.0949 -1.8460 C.3 1 noname 0.0082 16 C9 9.6229 5.3919 0.1059 C.2 1 noname 0.0076 17 N3 7.5559 6.7917 -1.1897 N.2 1 noname -0.2304 18 C10 5.5254 -2.4593 -1.2663 C.3 1 noname 0.0309 19 C11 9.8723 6.6582 -0.4880 C.2 1 noname -0.0151 20 C12 8.8120 7.3497 -1.1430 C.2 1 noname 0.0092 21 C13 6.6728 -1.6190 -1.5995 C.2 1 noname -0.0412 22 C14 7.8387 -1.7738 -0.8199 C.2 1 noname -0.0217 23 C15 6.5728 -0.6937 -2.6886 C.2 1 noname -0.0361 24 C16 8.9401 -0.9602 -1.1624 C.2 1 noname -0.0508 25 C17 7.6692 0.1333 -3.0335 C.2 1 noname -0.0389 26 C18 10.1361 -1.0811 -0.4152 C.2 1 noname 0.0267 27 C19 8.8576 -0.0086 -2.2653 C.2 1 noname -0.0029 28 N4 11.1752 -0.2732 -0.7843 N.2 1 noname -0.2730 29 N5 10.2445 -1.9448 0.6036 N.3 1 noname -0.1165 30 C20 9.9718 0.8120 -2.6102 C.2 1 noname -0.0498 31 C21 11.1406 0.6445 -1.8254 C.2 1 noname -0.0074 32 H1 5.5678 0.7076 -0.7019 H 1 noname 0.1452 33 H2 3.1399 0.8399 0.9321 H 1 noname 0.0576 34 H3 5.1193 5.4116 -1.0543 H 1 noname 0.0671 35 H4 1.7560 -0.3004 -0.7110 H 1 noname 0.0301 36 H5 2.7565 0.9482 -1.7132 H 1 noname 0.0301 37 H6 2.6584 -1.8841 -2.0116 H 1 noname 0.0436 38 H7 3.9472 -0.6817 -2.6880 H 1 noname 0.0436 39 H8 10.4180 4.8414 0.6087 H 1 noname 0.0638 40 H9 5.8033 -3.0228 -0.3756 H 1 noname 0.0486 41 H10 5.2517 -2.9854 -2.1808 H 1 noname 0.0486 42 H11 10.8695 7.0959 -0.4413 H 1 noname 0.0639 43 H12 8.9642 8.3201 -1.6155 H 1 noname 0.0839 44 H13 7.8862 -2.4853 0.0044 H 1 noname 0.0633 45 H14 5.6496 -0.6178 -3.2630 H 1 noname 0.0626 46 H15 7.6013 0.8475 -3.8541 H 1 noname 0.0629 47 H16 11.1551 -2.2703 0.8950 H 1 noname 0.1258 48 H17 9.4155 -2.2703 1.0800 H 1 noname 0.1258 49 H18 9.9322 1.5292 -3.4301 H 1 noname 0.0645 50 H19 12.0340 1.2355 -2.0272 H 1 noname 0.0840 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 11 12 2 17 12 17 1 18 14 18 1 19 14 15 1 20 16 19 2 21 17 20 2 22 18 21 1 23 19 20 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 27 1 31 26 28 1 32 26 29 1 33 27 30 2 34 28 31 2 35 30 31 1 36 4 32 1 37 6 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 18 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 22 44 1 49 23 45 1 50 25 46 1 51 29 47 1 52 29 48 1 53 30 49 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1