@MOLECULE DB04012 53 54 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9077 -1.5040 -0.2716 S 1 noname -0.1141 2 O1 -2.3388 -1.3395 0.4342 O.2 1 noname -0.1970 3 O2 -0.0146 -2.5129 0.6002 O.2 1 noname -0.1970 4 N1 -1.1141 -2.1414 -1.8961 N.3 1 noname 0.0169 5 C1 -0.1231 0.0696 -0.4490 C.2 1 noname 0.0086 6 C2 -1.5213 -3.5773 -1.8567 C.3 1 noname 0.1102 7 C3 -1.8916 -1.1192 -2.6674 C.3 1 noname 0.0265 8 C4 1.3100 0.1206 -0.4463 C.2 1 noname 0.0107 9 C5 -0.9208 1.2488 -0.6407 C.2 1 noname 0.0107 10 C6 -0.3364 -4.4149 -1.6947 C.2 1 noname 0.0506 11 C7 -2.3206 -4.0497 -3.0898 C.3 1 noname 0.0188 12 C8 -3.4178 -1.2973 -2.6478 C.3 1 noname 0.0076 13 C9 1.9565 1.3823 -0.5969 C.2 1 noname -0.0419 14 C10 -0.2754 2.5110 -0.8081 C.2 1 noname -0.0419 15 O3 -0.2321 -5.1644 -0.6998 O.2 1 noname -0.2893 16 N2 0.6392 -4.3801 -2.6126 N.3 1 noname -0.0650 17 S2 -3.7895 -2.9627 -3.3255 S.3 1 noname -0.1583 18 C11 1.1530 2.5551 -0.7705 C.2 1 noname -0.0274 19 C12 1.7835 -5.1890 -2.4562 C.3 1 noname 0.1002 20 C13 1.8189 3.8464 -0.9146 C.3 1 noname 0.0025 21 C14 2.4916 -4.8237 -1.1501 C.2 1 noname 0.1440 22 C15 2.6907 -4.9711 -3.5792 C.3 1 noname -0.0254 23 O4 2.6449 -5.6873 -0.2595 O.2 1 noname -0.2494 24 O5 2.9509 -3.5686 -0.9595 O.3 1 noname -0.2138 25 C16 1.9826 -5.3364 -4.8853 C.3 1 noname -0.0451 26 C17 2.9333 -5.1080 -6.0621 C.3 1 noname -0.0627 27 C18 1.5653 -6.8078 -4.8449 C.3 1 noname -0.0627 28 H1 -2.1518 -3.6775 -0.9733 H 1 noname 0.0587 29 H2 -1.6932 -0.1741 -2.1620 H 1 noname 0.0454 30 H3 -1.5866 -1.2571 -3.7047 H 1 noname 0.0454 31 H4 1.9006 -0.7883 -0.3313 H 1 noname 0.0639 32 H5 -2.0089 1.1862 -0.6591 H 1 noname 0.0639 33 H6 -1.6240 -3.9098 -3.9164 H 1 noname 0.0402 34 H7 -2.6465 -5.0530 -2.8156 H 1 noname 0.0402 35 H8 -3.6773 -1.2590 -1.5899 H 1 noname 0.0394 36 H9 -3.7849 -0.5280 -3.3272 H 1 noname 0.0394 37 H10 3.0443 1.4489 -0.5797 H 1 noname 0.0625 38 H11 -0.8589 3.4189 -0.9609 H 1 noname 0.0625 39 H12 0.5155 -3.7610 -3.4010 H 1 noname 0.1319 40 H13 1.4341 -6.2213 -2.4761 H 1 noname 0.0578 41 H14 2.0311 4.2579 0.0722 H 1 noname 0.0279 42 H15 2.7523 3.7148 -1.4618 H 1 noname 0.0279 43 H16 1.1703 4.5306 -1.4618 H 1 noname 0.0279 44 H17 2.8890 -3.8995 -3.6007 H 1 noname 0.0291 45 H18 3.5119 -5.6746 -3.4420 H 1 noname 0.0291 46 H19 3.0159 -3.3911 -0.0183 H 1 noname 0.2213 47 H20 1.0980 -4.7111 -5.0062 H 1 noname 0.0298 48 H21 3.2555 -6.0699 -6.4608 H 1 noname 0.0233 49 H22 2.4186 -4.5457 -6.8412 H 1 noname 0.0233 50 H23 3.8032 -4.5457 -5.7225 H 1 noname 0.0233 51 H24 1.4736 -7.1312 -3.8080 H 1 noname 0.0233 52 H25 0.6063 -6.9275 -5.3490 H 1 noname 0.0233 53 H26 2.3188 -7.4131 -5.3490 H 1 noname 0.0233 @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 17 1 18 13 18 2 19 14 18 1 20 19 16 1 21 18 20 1 22 19 21 1 23 19 22 1 24 21 23 2 25 21 24 1 26 22 25 1 27 25 26 1 28 25 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 16 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 22 44 1 46 22 45 1 47 24 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1 @SUBSTRUCTURE 1 noname 1