@MOLECULE DB07062 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 -6.1396 -4.7436 -3.6650 S 1 noname -0.0790 2 O1 -7.1929 -3.5358 -3.7095 O.2 1 noname -0.1919 3 O2 -5.6003 -4.9657 -2.1719 O.2 1 noname -0.1919 4 N1 -4.8099 -4.3626 -4.6718 N.3 1 noname 0.1050 5 C1 -6.8266 -6.2090 -4.3625 C.2 1 noname 0.0591 6 C2 -4.3927 -5.1341 -5.6931 C.2 1 noname 0.0478 7 C3 -6.1114 -6.7815 -5.4666 C.2 1 noname 0.0522 8 C4 -8.0556 -6.7563 -3.8950 C.2 1 noname 0.0383 9 N2 -5.0208 -6.2317 -5.9857 N.2 1 noname -0.2013 10 C5 -3.3176 -4.7128 -6.5014 C.2 1 noname 0.1046 11 C6 -6.6110 -7.9508 -6.1109 C.2 1 noname 0.0058 12 C7 -8.5531 -7.9105 -4.5654 C.2 1 noname 0.0037 13 C8 -2.7934 -5.5308 -7.5603 C.2 1 noname 0.1289 14 C9 -2.7300 -3.4218 -6.3041 C.2 1 noname 0.0228 15 C10 -7.8396 -8.5026 -5.6503 C.2 1 noname -0.0038 16 N3 -9.7137 -8.4509 -4.1696 N.3 1 noname 0.0834 17 O3 -3.2799 -6.6629 -7.7708 O.2 1 noname -0.2631 18 N4 -1.7643 -5.0763 -8.3390 N.3 1 noname -0.1762 19 O4 -3.1626 -2.6061 -5.3193 O.3 1 noname -0.2749 20 C11 -1.6889 -3.0268 -7.1655 C.2 1 noname -0.0535 21 S2 -10.9785 -7.7485 -5.0237 S 1 noname -0.0430 22 N5 -1.2651 -3.8816 -8.1399 N.3 1 noname -0.0122 23 C12 -1.2395 -5.8962 -9.3590 C.3 1 noname 0.0254 24 C13 -0.9688 -1.8515 -7.1900 C.2 1 noname -0.0139 25 O5 -12.1487 -8.8094 -5.2059 O.2 1 noname -0.1910 26 O6 -11.5250 -6.4893 -4.2213 O.2 1 noname -0.1910 27 C14 -10.3903 -7.2203 -6.6408 C.3 1 noname 0.0605 28 C15 -0.2762 -3.2983 -8.8381 C.2 1 noname -0.0753 29 C16 -0.0991 -6.7457 -8.7944 C.3 1 noname -0.0359 30 C17 -0.0854 -2.0429 -8.2690 C.2 1 noname -0.0333 31 C18 0.4703 -7.6354 -9.9012 C.3 1 noname -0.0458 32 C19 1.6108 -8.4849 -9.3366 C.3 1 noname -0.0627 33 C20 1.0013 -6.7592 -11.0375 C.3 1 noname -0.0627 34 H1 -4.1830 -3.5708 -4.6619 H 1 noname 0.1522 35 H2 -8.5933 -6.3100 -3.0584 H 1 noname 0.0657 36 H3 -6.0669 -8.4116 -6.9353 H 1 noname 0.0646 37 H4 -8.2402 -9.3924 -6.1360 H 1 noname 0.0640 38 H5 -9.6542 -9.1618 -3.4547 H 1 noname 0.1502 39 H6 -3.4850 -3.1339 -4.5851 H 1 noname 0.2183 40 H7 -2.0539 -6.5642 -9.6398 H 1 noname 0.0454 41 H8 -0.8199 -5.2094 -10.0941 H 1 noname 0.0454 42 H9 -1.0715 -0.9923 -6.5271 H 1 noname 0.0644 43 H10 -10.1685 -8.0962 -7.2505 H 1 noname 0.0440 44 H11 -11.1594 -6.6225 -7.1298 H 1 noname 0.0440 45 H12 -9.4867 -6.6225 -6.5213 H 1 noname 0.0440 46 H13 0.2537 -3.7447 -9.6796 H 1 noname 0.0807 47 H14 0.6940 -6.0559 -8.5059 H 1 noname 0.0283 48 H15 -0.5399 -7.4106 -8.0517 H 1 noname 0.0283 49 H16 0.6484 -1.3160 -8.6173 H 1 noname 0.0637 50 H17 -0.3148 -8.2884 -10.2824 H 1 noname 0.0297 51 H18 1.5774 -8.4601 -8.2474 H 1 noname 0.0233 52 H19 1.5020 -9.5136 -9.6801 H 1 noname 0.0233 53 H20 2.5653 -8.0861 -9.6801 H 1 noname 0.0233 54 H21 1.3766 -7.3935 -11.8405 H 1 noname 0.0233 55 H22 0.1965 -6.1299 -11.4175 H 1 noname 0.0233 56 H23 1.8091 -6.1299 -10.6639 H 1 noname 0.0233 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 9 1 12 8 12 2 13 10 13 1 14 10 14 2 15 11 15 2 16 12 16 1 17 12 15 1 18 13 17 2 19 13 18 1 20 14 19 1 21 14 20 1 22 16 21 1 23 18 22 1 24 18 23 1 25 20 24 2 26 20 22 1 27 21 25 2 28 21 26 2 29 21 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 28 30 2 34 29 31 1 35 31 32 1 36 31 33 1 37 4 34 1 38 8 35 1 39 11 36 1 40 15 37 1 41 16 38 1 42 19 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 27 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 29 47 1 51 29 48 1 52 30 49 1 53 31 50 1 54 32 51 1 55 32 52 1 56 32 53 1 57 33 54 1 58 33 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1