@MOLECULE 87224370 45 44 1 SMALL USER_CHARGES @ATOM 1 As1 4.1733 -0.0287 3.2009 As 1 noname 0.0245 2 S1 3.4769 -0.9978 1.3053 S.3 1 noname -0.1518 3 O1 3.0561 -0.7314 -2.9860 O.2 1 noname -0.2961 4 O2 -0.7341 -2.3688 -1.3230 O.2 1 noname -0.2899 5 O3 6.3235 -5.7128 -2.0854 O.3 1 noname -0.2140 6 O4 5.6719 -3.6975 -1.3196 O.2 1 noname -0.2496 7 O5 -4.2549 0.4881 0.4635 O.3 1 noname -0.2148 8 O6 -2.1860 0.8033 1.2957 O.2 1 noname -0.2506 9 N1 1.7376 -0.9630 -1.2273 N.3 1 noname -0.0715 10 N2 -1.2471 -1.4982 0.6550 N.3 1 noname -0.0674 11 N3 3.7460 -6.3976 -0.8941 N.3 1 noname -0.3194 12 C1 1.1270 -1.5873 -0.0810 C.3 1 noname 0.0966 13 C2 3.0803 -4.0803 -1.2896 C.3 1 noname -0.0201 14 C3 3.3031 -2.8614 -2.2055 C.3 1 noname 0.0232 15 C4 3.9574 -5.2411 -1.7631 C.3 1 noname 0.0917 16 C5 1.6647 -0.9263 1.2194 C.3 1 noname 0.0169 17 C6 2.6492 -1.5179 -2.1037 C.2 1 noname 0.0407 18 C7 -0.3313 -1.7652 -0.2876 C.2 1 noname 0.0492 19 C8 5.3611 -4.8432 -1.7109 C.2 1 noname 0.1437 20 C9 -2.5916 -1.2807 0.2902 C.3 1 noname 0.0888 21 C10 3.5883 1.8522 3.2302 C.3 1 noname -0.0489 22 C11 3.4047 -0.9796 4.7455 C.3 1 noname -0.0489 23 C12 -2.9994 0.0571 0.7093 C.2 1 noname 0.1423 24 H1 1.3978 -2.6187 0.0555 H 1 noname 0.0575 25 H2 2.0323 -4.3773 -1.3286 H 1 noname 0.0293 26 H3 3.3459 -3.8185 -0.2654 H 1 noname 0.0293 27 H4 3.3081 -3.1851 -3.2463 H 1 noname 0.0361 28 H5 4.3612 -2.6225 -2.0983 H 1 noname 0.0361 29 H6 3.6917 -5.5029 -2.7874 H 1 noname 0.0571 30 H7 1.4980 -0.0223 -1.4028 H 1 noname 0.1318 31 H8 1.2396 -1.4318 2.0865 H 1 noname 0.0400 32 H9 1.3846 0.1265 1.2545 H 1 noname 0.0400 33 H10 -0.9846 -1.4547 1.5878 H 1 noname 0.1316 34 H11 2.7633 -6.6761 -0.9306 H 1 noname 0.1191 35 H12 3.9950 -6.1522 0.0662 H 1 noname 0.1191 36 H13 -3.2247 -2.0227 0.7768 H 1 noname 0.0541 37 H14 -2.6935 -1.3694 -0.7914 H 1 noname 0.0541 38 H15 3.9272 2.3238 4.1526 H 1 noname 0.0246 39 H16 2.5003 1.8952 3.1786 H 1 noname 0.0246 40 H17 4.0136 2.3784 2.3756 H 1 noname 0.0246 41 H18 3.7436 -0.5080 5.6679 H 1 noname 0.0246 42 H19 2.3167 -0.9366 4.6939 H 1 noname 0.0246 43 H20 3.7284 -2.0203 4.7293 H 1 noname 0.0246 44 H21 7.1606 -5.3806 -2.4719 H 1 noname 0.2213 45 H22 -4.4263 1.4424 0.3213 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 2 16 1 5 3 17 2 6 4 18 2 7 5 19 1 8 5 44 1 9 6 19 2 10 7 23 1 11 7 45 1 12 8 23 2 13 12 9 1 14 9 17 1 15 9 30 1 16 10 18 1 17 10 20 1 18 10 33 1 19 15 11 1 20 11 34 1 21 11 35 1 22 12 16 1 23 12 18 1 24 12 24 1 25 13 14 1 26 13 15 1 27 13 25 1 28 13 26 1 29 14 17 1 30 14 27 1 31 14 28 1 32 15 19 1 33 15 29 1 34 16 31 1 35 16 32 1 36 20 23 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 22 43 1 @SUBSTRUCTURE 1 noname 1