@MOLECULE 15913 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2580 -1.4380 -0.7446 S 1 noname -0.0324 2 O1 -0.4079 -2.8217 0.0242 O.2 1 noname -0.1968 3 O2 -0.2165 -1.7040 -2.3116 O.2 1 noname -0.1968 4 C1 1.2072 -0.6608 -0.2527 C.2 1 noname 0.0134 5 C2 -1.6597 -0.3789 -0.3527 C.3 1 noname 0.0505 6 C3 1.2611 0.7660 -0.2836 C.2 1 noname 0.0143 7 C4 2.3015 -1.4786 0.1636 C.2 1 noname 0.0143 8 C5 2.4679 1.4100 0.1329 C.2 1 noname -0.0288 9 C6 3.5095 -0.8372 0.5806 C.2 1 noname -0.0288 10 C7 3.5729 0.6001 0.5721 C.2 1 noname -0.0140 11 C8 4.7950 1.2539 1.0106 C.3 1 noname 0.0282 12 N1 5.5858 1.3807 -0.1927 N.3 1 noname -0.0652 13 C9 6.8566 2.0283 0.1010 C.2 1 noname 0.0429 14 O3 7.2163 2.4204 1.2321 O.2 1 noname -0.2848 15 C10 7.6564 2.1537 -1.1302 C.2 1 noname 0.0525 16 N2 8.8991 2.7545 -1.0058 N.2 1 noname -0.2181 17 C11 7.2197 1.6939 -2.4220 C.2 1 noname -0.0027 18 C12 9.7816 2.9574 -2.0406 C.2 1 noname 0.1018 19 C13 8.1058 1.8871 -3.5138 C.2 1 noname 0.0417 20 O4 10.9788 3.5507 -1.8478 O.3 1 noname -0.2318 21 C14 9.3660 2.5088 -3.3252 C.2 1 noname 0.0451 22 N3 7.7469 1.4769 -4.7379 N.3 1 noname -0.1391 23 C15 10.7811 4.8599 -1.3347 C.3 1 noname 0.0523 24 C16 10.1513 2.6710 -4.3383 C.1 1 noname 0.0858 25 C17 12.1379 5.5324 -1.1163 C.3 1 noname -0.0410 26 N4 10.8490 2.8150 -5.2385 N.1 1 noname -0.1777 27 H1 -1.7642 -0.3000 0.7294 H 1 noname 0.0430 28 H2 -1.4954 0.6124 -0.7751 H 1 noname 0.0430 29 H3 -2.5684 -0.8078 -0.7751 H 1 noname 0.0430 30 H4 0.4024 1.3489 -0.6167 H 1 noname 0.0638 31 H5 2.2167 -2.5653 0.1632 H 1 noname 0.0638 32 H6 2.5441 2.4972 0.1158 H 1 noname 0.0626 33 H7 4.3655 -1.4324 0.8987 H 1 noname 0.0626 34 H8 4.5366 2.2583 1.3461 H 1 noname 0.0483 35 H9 5.3179 0.5727 1.6819 H 1 noname 0.0483 36 H10 5.2931 1.0632 -1.1057 H 1 noname 0.1317 37 H11 6.2512 1.2158 -2.5684 H 1 noname 0.0664 38 H12 6.7723 1.3222 -4.9531 H 1 noname 0.1243 39 H13 8.4510 1.3222 -5.4453 H 1 noname 0.1243 40 H14 10.2571 5.4041 -2.1205 H 1 noname 0.0569 41 H15 10.3115 4.7227 -0.3607 H 1 noname 0.0569 42 H16 12.3286 5.6269 -0.0473 H 1 noname 0.0254 43 H17 12.9211 4.9272 -1.5729 H 1 noname 0.0254 44 H18 12.1307 6.5221 -1.5729 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 20 23 1 25 21 24 1 26 23 25 1 27 24 26 3 28 5 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 9 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 17 37 1 39 22 38 1 40 22 39 1 41 23 40 1 42 23 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @SUBSTRUCTURE 1 noname 1