@MOLECULE DB00887 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 0.4981 -0.7788 1.9079 S 1 noname -0.1088 2 O1 0.6486 -2.3009 1.4734 O.2 1 noname -0.1971 3 O2 -0.8648 -0.5872 2.7040 O.2 1 noname -0.1971 4 N1 1.8280 -0.3345 2.9247 N.3 1 noname -0.0086 5 C1 0.4890 0.2250 0.4989 C.2 1 noname 0.0635 6 C2 1.4492 0.0438 -0.4897 C.2 1 noname 0.0756 7 C3 -0.4784 1.2127 0.3555 C.2 1 noname 0.0415 8 O3 2.3888 -0.9154 -0.3504 O.3 1 noname -0.1882 9 C4 1.4419 0.8503 -1.6217 C.2 1 noname 0.0401 10 C5 -0.4858 2.0192 -0.7766 C.2 1 noname 0.0091 11 C6 3.4646 -0.4029 0.2841 C.2 1 noname 0.0036 12 N2 2.3675 0.6757 -2.5748 N.3 1 noname -0.1283 13 C7 0.4744 1.8380 -1.7652 C.2 1 noname 0.0234 14 C8 -1.4532 3.0069 -0.9200 C.2 1 noname 0.0846 15 C9 4.5679 -1.2078 0.5425 C.2 1 noname -0.0233 16 C10 3.4688 0.9299 0.6790 C.2 1 noname -0.0233 17 C11 1.8957 -0.2549 -3.5233 C.3 1 noname 0.0001 18 O4 -1.4598 3.7322 -1.9380 O.2 1 noname -0.2597 19 O5 -2.3858 3.1828 0.0402 O.3 1 noname -0.2191 20 C12 5.6755 -0.6801 1.1958 C.2 1 noname -0.0505 21 C13 4.5764 1.4576 1.3323 C.2 1 noname -0.0505 22 C14 2.9526 -0.4543 -4.6115 C.3 1 noname -0.0405 23 C15 5.6798 0.6527 1.5907 C.2 1 noname -0.0674 24 C16 2.4407 -1.4641 -5.6407 C.3 1 noname -0.0549 25 C17 3.4975 -1.6635 -6.7289 C.3 1 noname -0.0653 26 H1 2.4929 -1.0346 3.2212 H 1 noname 0.1404 27 H2 1.9386 0.6246 3.2212 H 1 noname 0.1404 28 H3 -1.2314 1.3547 1.1308 H 1 noname 0.0648 29 H4 3.2558 1.1563 -2.5777 H 1 noname 0.1281 30 H5 0.4686 2.4705 -2.6529 H 1 noname 0.0648 31 H6 4.5646 -2.2529 0.2328 H 1 noname 0.0650 32 H7 2.6036 1.5611 0.4764 H 1 noname 0.0650 33 H8 1.7879 -1.1927 -2.9784 H 1 noname 0.0432 34 H9 1.0235 0.2142 -3.9786 H 1 noname 0.0432 35 H10 -2.6890 2.3271 0.3524 H 1 noname 0.2216 36 H11 6.5407 -1.3113 1.3984 H 1 noname 0.0623 37 H12 4.5798 2.5027 1.6420 H 1 noname 0.0623 38 H13 3.0543 0.4992 -5.1298 H 1 noname 0.0279 39 H14 3.8187 -0.9078 -4.1296 H 1 noname 0.0279 40 H15 6.5483 1.0665 2.1030 H 1 noname 0.0622 41 H16 2.3389 -2.4175 -5.1223 H 1 noname 0.0264 42 H17 1.5745 -1.0106 -6.1226 H 1 noname 0.0264 43 H18 3.6552 -2.7297 -6.8912 H 1 noname 0.0230 44 H19 3.1567 -1.2014 -7.6554 H 1 noname 0.0230 45 H20 4.4336 -1.2014 -6.4153 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 2 16 11 16 1 17 12 17 1 18 14 18 2 19 14 19 1 20 15 20 1 21 16 21 2 22 17 22 1 23 20 23 2 24 21 23 1 25 22 24 1 26 24 25 1 27 4 26 1 28 4 27 1 29 7 28 1 30 12 29 1 31 13 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 23 40 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 @SUBSTRUCTURE 1 noname 1