@MOLECULE DB03647 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.9537 0.1790 -0.1376 S.3 1 noname -0.1701 2 C1 1.9531 1.9281 -0.2951 C.2 1 noname 0.0742 3 C2 0.3009 -0.0164 0.4139 C.2 1 noname 0.0635 4 C3 0.6992 2.3959 0.1599 C.2 1 noname 0.0630 5 C4 3.0700 2.6436 -0.7342 C.2 1 noname 0.1128 6 C5 -0.4372 -1.2209 0.7067 C.2 1 noname -0.0341 7 C6 -0.1278 1.3101 0.5082 C.2 1 noname 0.0260 8 N1 0.2126 3.7017 0.3691 N.3 1 noname -0.1164 9 O1 4.2112 2.2899 -0.3552 O.2 1 noname -0.2510 10 O2 2.9184 3.7076 -1.5490 O.3 1 noname -0.2131 11 C7 -1.8315 -1.1786 1.0923 C.2 1 noname -0.0354 12 C8 0.2108 -2.5024 0.5894 C.2 1 noname -0.0354 13 C9 -1.0763 4.1641 -0.0754 C.2 1 noname 0.0873 14 C10 1.0645 4.4556 1.2714 C.3 1 noname 0.0169 15 C11 -2.5624 -2.3784 1.3549 C.2 1 noname -0.0544 16 C12 -0.5002 -3.7171 0.8480 C.2 1 noname -0.0544 17 O3 -1.7908 3.2674 -0.5834 O.2 1 noname -0.2762 18 C13 -1.7215 5.4695 -0.1071 C.2 1 noname -0.0202 19 C14 2.1309 5.4058 0.7283 C.3 1 noname -0.0489 20 C15 1.6991 3.5042 2.2878 C.3 1 noname -0.0489 21 C16 -1.8776 -3.6291 1.2296 C.2 1 noname -0.0508 22 C17 -3.1291 5.7290 -0.3817 C.2 1 noname -0.0137 23 C18 -0.8480 6.5745 0.1400 C.2 1 noname -0.0137 24 C19 -3.6393 7.0703 -0.3594 C.2 1 noname -0.0509 25 C20 -1.3053 7.9077 0.1833 C.2 1 noname -0.0509 26 C21 -2.6974 8.1225 -0.0660 C.2 1 noname -0.0355 27 C22 -3.1202 9.5298 -0.0253 C.3 1 noname 0.0011 28 H1 -1.1394 1.5040 0.8647 H 1 noname 0.0655 29 H2 2.8053 4.5014 -1.0210 H 1 noname 0.2217 30 H3 -2.3430 -0.2208 1.1872 H 1 noname 0.0629 31 H4 1.2602 -2.5540 0.2991 H 1 noname 0.0629 32 H5 0.3026 5.1333 1.6564 H 1 noname 0.0470 33 H6 -3.6130 -2.3406 1.6428 H 1 noname 0.0622 34 H7 -0.0056 -4.6842 0.7568 H 1 noname 0.0622 35 H8 2.6571 5.8747 1.5597 H 1 noname 0.0246 36 H9 2.8402 4.8458 0.1189 H 1 noname 0.0246 37 H10 1.6560 6.1747 0.1189 H 1 noname 0.0246 38 H11 1.4710 3.8463 3.2973 H 1 noname 0.0246 39 H12 1.2989 2.5005 2.1451 H 1 noname 0.0246 40 H13 2.7796 3.4882 2.1451 H 1 noname 0.0246 41 H14 -2.4258 -4.5492 1.4324 H 1 noname 0.0622 42 H15 -3.8100 4.9082 -0.6071 H 1 noname 0.0630 43 H16 0.2143 6.3923 0.3026 H 1 noname 0.0630 44 H17 -4.6909 7.2796 -0.5556 H 1 noname 0.0625 45 H18 -0.6199 8.7277 0.3977 H 1 noname 0.0625 46 H19 -3.2165 9.8504 1.0120 H 1 noname 0.0279 47 H20 -2.3764 10.1473 -0.5289 H 1 noname 0.0279 48 H21 -4.0811 9.6352 -0.5289 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 7 1 9 5 9 2 10 5 10 1 11 6 11 2 12 6 12 1 13 8 13 1 14 8 14 1 15 11 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 1 20 14 20 1 21 15 21 2 22 16 21 1 23 18 22 2 24 18 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 7 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 19 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1