@MOLECULE DB07127 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 1.3349 -1.8754 0.2379 S 1 noname -0.0482 2 O1 0.9814 -3.4172 0.3984 O.2 1 noname -0.1602 3 O2 2.4725 -1.4815 1.2766 O.2 1 noname -0.1602 4 O3 -0.0456 -0.9470 0.5354 O.3 1 noname -0.1403 5 N1 1.8788 -1.5852 -1.3249 N.3 1 noname 0.0991 6 C1 1.8421 -0.2690 -1.5735 C.2 1 noname -0.0250 7 C2 3.0003 0.5224 -1.2706 C.2 1 noname -0.0425 8 C3 0.6492 0.2928 -2.1308 C.2 1 noname -0.0425 9 C4 2.9567 1.9230 -1.5411 C.2 1 noname -0.0561 10 C5 0.6188 1.7021 -2.3966 C.2 1 noname -0.0561 11 C6 1.7667 2.5073 -2.0958 C.2 1 noname -0.0653 12 C7 1.7426 3.9643 -2.3453 C.3 1 noname 0.0524 13 C8 1.3216 4.7924 -1.0924 C.3 1 noname 0.1098 14 C9 0.6508 6.0852 -1.3668 C.2 1 noname 0.1268 15 C10 2.3950 5.1168 -0.1253 C.2 1 noname 0.1268 16 C11 0.4538 3.8650 -0.2395 C.3 1 noname 0.0551 17 N2 0.3005 6.9431 -0.3925 N.2 1 noname -0.1293 18 N3 0.4000 6.6547 -2.5544 N.2 1 noname -0.1523 19 N4 2.5142 4.5607 1.0772 N.2 1 noname -0.1293 20 N5 3.2805 6.1219 -0.1966 N.2 1 noname -0.1523 21 C12 0.0177 4.5735 0.9603 C.2 1 noname -0.0562 22 O4 -0.1047 8.0486 -0.9395 O.3 1 noname -0.3004 23 C13 -0.0566 7.8887 -2.2871 C.2 1 noname 0.1454 24 O5 3.4465 5.1819 1.7358 O.3 1 noname -0.3004 25 C14 3.9435 6.1704 0.9626 C.2 1 noname 0.1454 26 C15 -0.7869 3.9303 1.8935 C.2 1 noname -0.0604 27 C16 0.4073 5.8914 1.1693 C.2 1 noname -0.0604 28 C17 -0.4375 8.8903 -3.2787 C.3 1 noname 0.0934 29 C18 5.0006 7.1107 1.3231 C.3 1 noname 0.0934 30 C19 -1.2021 4.6049 3.0357 C.2 1 noname -0.0624 31 C20 -0.0079 6.5660 2.3115 C.2 1 noname -0.0624 32 C21 -0.8126 5.9227 3.2447 C.2 1 noname -0.0652 33 H1 -0.1748 -0.8601 1.4827 H 1 noname 0.2398 34 H2 2.2108 -2.1722 -2.0767 H 1 noname 0.1525 35 H3 3.8949 0.0690 -0.8438 H 1 noname 0.0639 36 H4 -0.2140 -0.3366 -2.3472 H 1 noname 0.0639 37 H5 3.8271 2.5427 -1.3253 H 1 noname 0.0626 38 H6 -0.2729 2.1593 -2.8255 H 1 noname 0.0626 39 H7 2.7759 4.2289 -2.5696 H 1 noname 0.0331 40 H8 0.9674 4.1085 -3.0978 H 1 noname 0.0331 41 H9 -0.4521 3.6487 -0.8058 H 1 noname 0.0331 42 H10 1.0872 3.0488 0.1080 H 1 noname 0.0331 43 H11 -1.0924 2.8969 1.7296 H 1 noname 0.0625 44 H12 1.0382 6.3958 0.4375 H 1 noname 0.0625 45 H13 -0.7804 9.7920 -2.7712 H 1 noname 0.0318 46 H14 0.4236 9.1297 -3.9026 H 1 noname 0.0318 47 H15 -1.2401 8.4971 -3.9026 H 1 noname 0.0318 48 H16 5.0741 7.1760 2.4086 H 1 noname 0.0318 49 H17 5.9500 6.7639 0.9148 H 1 noname 0.0318 50 H18 4.7671 8.0940 0.9148 H 1 noname 0.0318 51 H19 -1.8331 4.1005 3.7675 H 1 noname 0.0622 52 H20 0.2975 7.5994 2.4754 H 1 noname 0.0622 53 H21 -1.1381 6.4517 4.1404 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 17 22 1 23 18 23 2 24 19 24 1 25 20 25 2 26 21 26 2 27 21 27 1 28 22 23 1 29 23 28 1 30 24 25 1 31 25 29 1 32 26 30 1 33 27 31 2 34 30 32 2 35 31 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 16 41 1 45 16 42 1 46 26 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 31 52 1 56 32 53 1 @SUBSTRUCTURE 1 noname 1