@MOLECULE 125438 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9723 1.0305 -7.9318 S 1 noname -0.0612 2 O1 -4.6510 1.4758 -7.1675 O.2 1 noname -0.1932 3 O2 -5.6080 0.6169 -9.4232 O.2 1 noname -0.1932 4 N1 -6.6839 -0.3210 -7.1153 N.3 1 noname 0.0112 5 C1 -7.1409 2.3994 -7.9573 C.3 1 noname 0.0604 6 C2 -7.3987 0.1592 -5.8772 C.3 1 noname 0.0316 7 C3 -5.6802 -1.4239 -7.0088 C.3 1 noname 0.0290 8 C4 -6.7651 -0.2726 -4.5116 C.3 1 noname 0.0216 9 C5 -5.8290 -2.3006 -5.7272 C.3 1 noname 0.0133 10 N2 -5.9082 -1.5388 -4.4162 N.3 1 noname -0.2912 11 C6 -6.0005 0.9073 -3.9084 C.3 1 noname -0.0482 12 C7 -4.6043 -1.4543 -3.6171 C.3 1 noname 0.0340 13 C8 -4.6800 -0.6743 -2.3377 C.2 1 noname -0.0285 14 C9 -3.8267 -2.7983 -3.3952 C.3 1 noname -0.0452 15 C10 -5.1348 -1.1900 -1.0918 C.2 1 noname 0.0181 16 C11 -4.3625 0.7063 -2.4245 C.2 1 noname 0.0038 17 N3 -5.2363 -0.3566 -0.0189 N.2 1 noname -0.2457 18 C12 -4.5489 1.5899 -1.3259 C.2 1 noname 0.0130 19 C13 -4.9626 0.9709 -0.0930 C.2 1 noname 0.0633 20 C14 -4.4283 2.9823 -1.6164 C.2 1 noname 0.0827 21 N4 -5.1812 1.5261 1.1406 N.3 1 noname 0.0101 22 N5 -3.2915 3.4933 -2.1972 N.2 1 noname -0.2172 23 N6 -5.4892 3.8148 -1.3733 N.2 1 noname -0.2386 24 C15 -4.9572 2.7841 1.5221 C.2 1 noname -0.0109 25 C16 -3.2125 4.8201 -2.5181 C.2 1 noname 0.0964 26 C17 -5.4237 5.1447 -1.6961 C.2 1 noname 0.0686 27 C18 -3.6285 3.2988 1.4859 C.2 1 noname -0.0008 28 C19 -6.1164 3.5808 1.7690 C.2 1 noname -0.0355 29 N7 -4.2810 5.6267 -2.2601 N.2 1 noname -0.2274 30 N8 -2.1021 5.3199 -3.0774 N.3 1 noname -0.0771 31 C20 -6.5572 6.0287 -1.4405 C.3 1 noname 0.0696 32 C21 -3.5214 4.7044 1.5021 C.2 1 noname 0.0256 33 C22 -6.0176 4.9928 1.8276 C.2 1 noname -0.0110 34 N9 -2.3418 5.3582 1.2977 N.2 1 noname -0.2294 35 C23 -4.7013 5.4846 1.6260 C.2 1 noname 0.0305 36 C24 -2.3712 6.7089 1.1750 C.2 1 noname 0.0714 37 S2 -4.0851 7.1051 1.3606 S.3 1 noname -0.1743 38 H1 -7.3862 2.6867 -6.9348 H 1 noname 0.0440 39 H2 -6.6951 3.2480 -8.4762 H 1 noname 0.0440 40 H3 -8.0489 2.0923 -8.4762 H 1 noname 0.0440 41 H4 -7.3200 1.2456 -5.9177 H 1 noname 0.0461 42 H5 -8.3775 -0.3184 -5.9217 H 1 noname 0.0461 43 H6 -5.8877 -2.0757 -7.8574 H 1 noname 0.0458 44 H7 -4.7165 -0.9204 -6.9312 H 1 noname 0.0458 45 H8 -7.6329 -0.5761 -3.9259 H 1 noname 0.0478 46 H9 -6.7916 -2.8037 -5.8178 H 1 noname 0.0444 47 H10 -4.9125 -2.8863 -5.6561 H 1 noname 0.0444 48 H11 -6.0392 0.8475 -2.8207 H 1 noname 0.0247 49 H12 -4.9618 0.8735 -4.2374 H 1 noname 0.0247 50 H13 -6.4556 1.8415 -4.2374 H 1 noname 0.0247 51 H14 -4.0234 -0.8286 -4.2947 H 1 noname 0.0515 52 H15 -3.7194 -2.9838 -2.3265 H 1 noname 0.0250 53 H16 -4.3805 -3.6182 -3.8524 H 1 noname 0.0250 54 H17 -2.8399 -2.7268 -3.8524 H 1 noname 0.0250 55 H18 -5.4088 -2.2364 -0.9577 H 1 noname 0.0843 56 H19 -3.9646 1.0988 -3.3603 H 1 noname 0.0635 57 H20 -5.5569 0.9295 1.8639 H 1 noname 0.1357 58 H21 -2.7484 2.6569 1.4481 H 1 noname 0.0662 59 H22 -7.0868 3.1061 1.9143 H 1 noname 0.0639 60 H23 -1.3246 4.7106 -3.2882 H 1 noname 0.1273 61 H24 -2.0427 6.3059 -3.2882 H 1 noname 0.1273 62 H25 -6.6974 6.1380 -0.3651 H 1 noname 0.0312 63 H26 -6.3629 7.0058 -1.8828 H 1 noname 0.0312 64 H27 -7.4575 5.6022 -1.8828 H 1 noname 0.0312 65 H28 -6.8748 5.6406 2.0108 H 1 noname 0.0638 66 H29 -1.4348 7.2397 1.0035 H 1 noname 0.0959 @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 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 1 37 32 35 2 38 33 35 1 39 34 36 2 40 35 37 1 41 36 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 11 50 1 55 12 51 1 56 14 52 1 57 14 53 1 58 14 54 1 59 15 55 1 60 16 56 1 61 21 57 1 62 27 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 33 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1