@MOLECULE DB07397 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 1.6622 -0.3140 0.5762 S.3 1 noname -0.1683 2 C1 -0.0400 -0.0348 0.3004 C.2 1 noname 0.0989 3 C2 2.1762 1.1889 -0.1599 C.2 1 noname 0.0388 4 N1 -1.0783 -0.8638 0.5675 N.2 1 noname -0.1670 5 C3 -0.1982 1.2376 -0.2890 C.2 1 noname 0.0596 6 C4 1.0266 1.8894 -0.5988 C.2 1 noname 0.0178 7 C5 3.5659 1.6219 -0.4039 C.3 1 noname 0.0345 8 C6 -2.3209 -0.4288 0.3013 C.2 1 noname 0.0514 9 C7 -1.5176 1.6829 -0.5269 C.2 1 noname 0.0629 10 C8 1.1623 3.1197 -1.4397 C.3 1 noname -0.0060 11 C9 3.6520 2.1992 -1.8437 C.3 1 noname -0.0478 12 N2 -2.5329 0.8372 -0.2168 N.3 1 noname 0.0645 13 C10 -3.3629 -1.4080 0.6138 C.2 1 noname 0.0513 14 O1 -1.7420 2.8154 -1.0060 O.2 1 noname -0.2866 15 C11 2.5110 3.2016 -2.2309 C.3 1 noname -0.0455 16 C12 1.0159 4.3896 -0.5873 C.3 1 noname 0.0279 17 O2 -3.1857 -2.5586 1.0690 O.2 1 noname -0.2791 18 N3 -4.6248 -0.8029 0.3012 N.3 1 noname -0.0601 19 C13 1.1537 5.5667 -1.4400 C.2 1 noname 0.0328 20 C14 -5.7736 -1.6434 0.5539 C.3 1 noname 0.0283 21 O3 0.2152 6.3875 -1.5288 O.2 1 noname -0.2983 22 N4 2.2864 5.7671 -2.1274 N.3 1 noname -0.0908 23 C15 -7.0065 -0.9180 0.2139 C.2 1 noname -0.0522 24 C16 -8.2004 -1.6349 0.4629 C.2 1 noname -0.0193 25 C17 -7.0334 0.4236 -0.3071 C.2 1 noname -0.0447 26 C18 -9.3955 -0.9784 0.1332 C.2 1 noname 0.0090 27 C19 -8.2217 1.0934 -0.6521 C.2 1 noname -0.0207 28 N5 -10.5644 -1.6260 0.2231 N.3 1 noname -0.1245 29 C20 -9.4041 0.3365 -0.4427 C.2 1 noname 0.0228 30 C21 -11.5000 -1.5025 -0.8512 C.2 1 noname 0.1440 31 O4 -10.6201 0.8798 -0.8219 O.3 1 noname -0.2619 32 O5 -12.1023 -2.4689 -1.3669 O.2 1 noname -0.2663 33 C22 -11.6827 -0.0095 -1.3080 C.3 1 noname 0.1272 34 H1 3.7569 2.4363 0.2950 H 1 noname 0.0324 35 H2 4.1755 0.7190 -0.3685 H 1 noname 0.0324 36 H3 0.3332 3.0254 -2.1409 H 1 noname 0.0357 37 H4 4.5748 2.7788 -1.8676 H 1 noname 0.0270 38 H5 3.5294 1.3423 -2.5061 H 1 noname 0.0270 39 H6 -3.4764 1.1602 -0.3767 H 1 noname 0.1391 40 H7 2.2495 2.9471 -3.2580 H 1 noname 0.0273 41 H8 2.9126 4.1881 -1.9993 H 1 noname 0.0273 42 H9 -0.0048 4.4155 -0.2056 H 1 noname 0.0367 43 H10 1.8575 4.4221 0.1046 H 1 noname 0.0367 44 H11 -4.6982 0.1352 -0.0657 H 1 noname 0.1318 45 H12 -5.6979 -2.4839 -0.1360 H 1 noname 0.0483 46 H13 -5.7946 -1.8211 1.6291 H 1 noname 0.0483 47 H14 2.8656 4.9813 -2.3865 H 1 noname 0.1271 48 H15 2.5609 6.7039 -2.3865 H 1 noname 0.1271 49 H16 -8.1996 -2.6394 0.8861 H 1 noname 0.0643 50 H17 -6.0979 0.9648 -0.4489 H 1 noname 0.0626 51 H18 -8.2258 2.1094 -1.0470 H 1 noname 0.0650 52 H19 -10.7308 -2.1762 1.0536 H 1 noname 0.1372 53 H20 -11.5841 0.0105 -2.3933 H 1 noname 0.0670 54 H21 -12.5918 0.3636 -0.8364 H 1 noname 0.0670 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 6 1 10 6 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 9 14 2 15 9 12 1 16 10 15 1 17 10 16 1 18 11 15 1 19 13 17 2 20 13 18 1 21 16 19 1 22 18 20 1 23 19 21 2 24 19 22 1 25 20 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 29 1 33 28 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 31 33 1 38 7 34 1 39 7 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 18 44 1 49 20 45 1 50 20 46 1 51 22 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 33 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1