@MOLECULE DB00952 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7934 -5.8697 1.8871 S 1 noname -0.0657 2 O1 -2.3422 -4.8448 3.0159 O.2 1 noname -0.1939 3 O2 -1.5366 -6.7180 1.4085 O.2 1 noname -0.1939 4 N1 -3.4465 -4.9961 0.5417 N.3 1 noname -0.0014 5 C1 -4.0481 -6.9776 2.5493 C.3 1 noname 0.0754 6 C2 -2.3865 -4.7350 -0.4307 C.3 1 noname 0.0016 7 C3 -4.5263 -7.9239 1.4462 C.3 1 noname -0.0102 8 C4 -5.5440 -8.8225 1.9833 C.2 1 noname -0.0462 9 C5 -5.1455 -10.0679 2.5557 C.2 1 noname -0.0346 10 C6 -6.9208 -8.4369 1.9253 C.2 1 noname -0.0458 11 C7 -6.1935 -10.8972 3.0676 C.2 1 noname -0.0308 12 C8 -7.9548 -9.2723 2.4422 C.2 1 noname -0.0424 13 C9 -7.5451 -10.5018 3.0157 C.2 1 noname -0.0892 14 C10 -6.1974 -12.1457 3.6703 C.2 1 noname -0.0344 15 N2 -8.3322 -11.4316 3.5802 N.3 1 noname -0.0866 16 C11 -7.5358 -12.4286 4.0046 C.2 1 noname -0.1253 17 C12 -5.0130 -13.0142 3.8413 C.3 1 noname 0.0243 18 C13 -4.1580 -12.5770 5.0795 C.3 1 noname -0.0334 19 C14 -5.3513 -14.5323 3.6621 C.3 1 noname -0.0334 20 C15 -3.5807 -13.7855 5.8677 C.3 1 noname -0.0015 21 C16 -5.5968 -15.1654 5.0492 C.3 1 noname -0.0015 22 N3 -4.5072 -14.9407 6.0495 N.3 1 noname -0.3062 23 C17 -3.7298 -16.1688 6.2074 C.3 1 noname -0.0133 24 H1 -4.3782 -4.6630 0.3389 H 1 noname 0.1435 25 H2 -3.5947 -7.6413 3.2855 H 1 noname 0.0480 26 H3 -4.9388 -6.4048 2.8073 H 1 noname 0.0480 27 H4 -1.4593 -4.5067 0.0950 H 1 noname 0.0405 28 H5 -2.2421 -5.6160 -1.0561 H 1 noname 0.0405 29 H6 -2.6678 -3.8877 -1.0561 H 1 noname 0.0405 30 H7 -5.0281 -7.3207 0.6897 H 1 noname 0.0329 31 H8 -3.6840 -8.5572 1.1678 H 1 noname 0.0329 32 H9 -4.0988 -10.3689 2.5995 H 1 noname 0.0632 33 H10 -7.1891 -7.4811 1.4752 H 1 noname 0.0626 34 H11 -9.0056 -8.9855 2.4010 H 1 noname 0.0642 35 H12 -9.3373 -11.3888 3.6692 H 1 noname 0.1522 36 H13 -7.9088 -13.3096 4.5269 H 1 noname 0.0792 37 H14 -4.3696 -12.8094 2.9856 H 1 noname 0.0353 38 H15 -3.2966 -12.0410 4.6810 H 1 noname 0.0286 39 H16 -4.8441 -12.0753 5.7618 H 1 noname 0.0286 40 H17 -6.2968 -14.5879 3.1227 H 1 noname 0.0286 41 H18 -4.4618 -15.0122 3.2539 H 1 noname 0.0286 42 H19 -2.7634 -14.1806 5.2643 H 1 noname 0.0430 43 H20 -3.3876 -13.4260 6.8784 H 1 noname 0.0430 44 H21 -6.4684 -14.6594 5.4644 H 1 noname 0.0430 45 H22 -5.6162 -16.2439 4.8921 H 1 noname 0.0430 46 H23 -3.5960 -16.3802 7.2683 H 1 noname 0.0394 47 H24 -4.2589 -16.9969 5.7358 H 1 noname 0.0394 48 H25 -2.7550 -16.0448 5.7358 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 11 14 1 14 12 13 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 16 1 19 17 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 22 1 25 22 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 12 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 23 46 1 49 23 47 1 50 23 48 1 @SUBSTRUCTURE 1 noname 1