@MOLECULE DB06887 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 2.4749 3.5719 0.7556 S 1 noname -0.0481 2 O1 3.1085 4.3139 2.0110 O.2 1 noname -0.1602 3 O2 3.2037 4.0585 -0.5711 O.2 1 noname -0.1602 4 O3 2.6744 1.9026 0.9280 O.3 1 noname -0.1403 5 N1 0.8370 3.9332 0.6595 N.3 1 noname 0.1003 6 C1 0.1900 2.9197 0.0680 C.2 1 noname -0.0193 7 C2 0.0363 2.9243 -1.3468 C.2 1 noname -0.0319 8 C3 -0.3297 1.8592 0.8723 C.2 1 noname -0.0401 9 C4 -0.6338 1.8160 -1.9405 C.2 1 noname -0.0398 10 C5 -1.0020 0.7424 0.2897 C.2 1 noname -0.0507 11 C6 -1.1246 0.7173 -1.1298 C.2 1 noname -0.0546 12 C7 -0.7239 1.7044 -3.4079 C.3 1 noname 0.0344 13 C8 -1.6384 -0.5666 -1.6736 C.3 1 noname -0.0028 14 N2 -0.3264 0.3065 -3.7454 N.3 1 noname -0.0166 15 C9 -1.2211 -0.7649 -3.1829 C.3 1 noname 0.0972 16 C10 0.7485 0.0255 -4.4945 C.2 1 noname 0.0569 17 C11 -2.4200 -0.8806 -4.0081 C.2 1 noname 0.0455 18 O4 1.0395 -1.1632 -4.7492 O.2 1 noname -0.2504 19 O5 1.5173 1.0263 -4.9740 O.3 1 noname -0.1953 20 O6 -2.6196 -1.9165 -4.6787 O.2 1 noname -0.2908 21 N3 -3.3063 0.1236 -4.0466 N.3 1 noname -0.0768 22 C12 2.6565 0.7285 -5.7678 C.3 1 noname 0.0710 23 C13 -4.4641 0.0119 -4.8435 C.3 1 noname -0.0088 24 C14 3.3460 2.0309 -6.1791 C.3 1 noname -0.0357 25 C15 3.6306 -0.1312 -4.9598 C.3 1 noname -0.0357 26 C16 2.2202 -0.0349 -7.0199 C.3 1 noname -0.0357 27 H1 2.7012 1.6782 1.8611 H 1 noname 0.2398 28 H2 0.2702 4.7196 0.9429 H 1 noname 0.1525 29 H3 0.4176 3.7459 -1.9532 H 1 noname 0.0643 30 H4 -0.2107 1.9031 1.9549 H 1 noname 0.0639 31 H5 -1.4065 -0.0609 0.9056 H 1 noname 0.0626 32 H6 -1.7732 1.8240 -3.6777 H 1 noname 0.0487 33 H7 0.0269 2.3725 -3.8299 H 1 noname 0.0487 34 H8 -1.1407 -1.3431 -1.0927 H 1 noname 0.0337 35 H9 -2.7242 -0.4758 -1.6445 H 1 noname 0.0337 36 H10 -0.6456 -1.6856 -3.2799 H 1 noname 0.0573 37 H11 -3.1071 0.9425 -3.4900 H 1 noname 0.1306 38 H12 -5.3406 -0.0727 -4.2011 H 1 noname 0.0396 39 H13 -4.5589 0.8969 -5.4728 H 1 noname 0.0396 40 H14 -4.3879 -0.8749 -5.4728 H 1 noname 0.0396 41 H15 3.6390 2.5843 -5.2869 H 1 noname 0.0259 42 H16 4.2317 1.8017 -6.7717 H 1 noname 0.0259 43 H17 2.6586 2.6346 -6.7717 H 1 noname 0.0259 44 H18 3.4550 0.0237 -3.8953 H 1 noname 0.0259 45 H19 3.4764 -1.1822 -5.2043 H 1 noname 0.0259 46 H20 4.6543 0.1523 -5.2043 H 1 noname 0.0259 47 H21 2.2853 -1.1068 -6.8330 H 1 noname 0.0259 48 H22 1.1918 0.2291 -7.2665 H 1 noname 0.0259 49 H23 2.8726 0.2291 -7.8522 H 1 noname 0.0259 @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 9 12 1 12 10 11 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 14 15 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 17 21 1 23 19 22 1 24 21 23 1 25 22 24 1 26 22 25 1 27 22 26 1 28 4 27 1 29 5 28 1 30 7 29 1 31 8 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 15 36 1 38 21 37 1 39 23 38 1 40 23 39 1 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 26 49 1 @SUBSTRUCTURE 1 noname 1