@MOLECULE DB03207 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1384 3.2382 -2.3275 S 1 noname -0.1112 2 O1 -0.5593 2.1897 -3.4463 O.2 1 noname -0.1966 3 O2 -1.4435 3.8401 -1.6474 O.2 1 noname -0.1966 4 N1 0.8252 2.4453 -1.1265 N.3 1 noname 0.0198 5 C1 0.7770 4.5161 -3.0499 C.2 1 noname 0.0190 6 C2 -0.0642 1.8180 -0.1117 C.3 1 noname 0.1177 7 C3 1.7572 1.4958 -1.7870 C.3 1 noname 0.0428 8 C4 1.3864 5.4739 -2.2478 C.2 1 noname 0.0170 9 C5 0.9031 4.5851 -4.4325 C.2 1 noname 0.0170 10 C6 -0.7781 2.9322 0.6651 C.2 1 noname 0.1447 11 C7 0.6360 0.9004 0.9285 C.3 1 noname -0.0009 12 C8 2.5333 0.6990 -0.8090 C.2 1 noname -0.0426 13 C9 2.1219 6.5006 -2.8282 C.2 1 noname -0.0237 14 C10 1.6386 5.6118 -5.0129 C.2 1 noname -0.0237 15 O3 -0.1115 3.7726 1.3068 O.2 1 noname -0.2489 16 O4 -2.1261 3.0048 0.6554 O.3 1 noname -0.2135 17 C11 1.9517 0.3932 0.4794 C.2 1 noname -0.0446 18 C12 3.7858 0.1510 -1.1976 C.2 1 noname -0.0509 19 C13 2.2480 6.5696 -4.2108 C.2 1 noname -0.0104 20 C14 2.6450 -0.4591 1.3847 C.2 1 noname -0.0538 21 C15 4.4592 -0.7249 -0.2875 C.2 1 noname -0.0587 22 C16 2.9835 7.5964 -4.7912 C.2 1 noname -0.0406 23 C17 3.8967 -1.0210 0.9923 C.2 1 noname -0.0595 24 C18 3.1096 7.6653 -6.1737 C.2 1 noname -0.0458 25 C19 3.5929 8.5541 -3.9891 C.2 1 noname -0.0458 26 C20 3.8452 8.6921 -6.7542 C.2 1 noname -0.0573 27 C21 4.3284 9.5809 -4.5695 C.2 1 noname -0.0573 28 C22 4.4545 9.6499 -5.9521 C.2 1 noname -0.0587 29 H1 -0.7246 1.1967 -0.7166 H 1 noname 0.0594 30 H2 1.1339 0.7851 -2.3299 H 1 noname 0.0496 31 H3 2.4831 2.1058 -2.3247 H 1 noname 0.0496 32 H4 1.2875 5.4198 -1.1636 H 1 noname 0.0639 33 H5 0.4252 3.8340 -5.0615 H 1 noname 0.0639 34 H6 0.8552 1.5198 1.7982 H 1 noname 0.0338 35 H7 0.0134 0.0121 1.0349 H 1 noname 0.0338 36 H8 2.5997 7.2517 -2.1992 H 1 noname 0.0629 37 H9 1.7375 5.6659 -6.0970 H 1 noname 0.0629 38 H10 -2.4522 3.0223 1.5581 H 1 noname 0.2213 39 H11 4.2184 0.3958 -2.1676 H 1 noname 0.0626 40 H12 2.2229 -0.6786 2.3654 H 1 noname 0.0625 41 H13 5.4117 -1.1717 -0.5725 H 1 noname 0.0622 42 H14 4.4282 -1.6825 1.6765 H 1 noname 0.0622 43 H15 2.6318 6.9143 -6.8027 H 1 noname 0.0629 44 H16 3.4940 8.5001 -2.9049 H 1 noname 0.0629 45 H17 3.9441 8.7462 -7.8383 H 1 noname 0.0622 46 H18 4.8063 10.3320 -3.9405 H 1 noname 0.0622 47 H19 5.0313 10.4550 -6.4072 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 12 18 1 18 12 17 2 19 13 19 2 20 14 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 11 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1