@MOLECULE DB04758 72 74 1 SMALL USER_CHARGES @ATOM 1 S1 3.8415 0.1385 -0.9605 S 1 noname -0.0618 2 O1 4.6169 0.5008 -2.3205 O.2 1 noname -0.1931 3 O2 3.7389 1.5112 -0.1324 O.2 1 noname -0.1931 4 N1 4.8143 -1.0365 -0.0775 N.3 1 noname 0.0089 5 C1 2.1988 -0.5634 -1.4263 C.3 1 noname 0.0686 6 C2 4.5693 -1.1874 1.3731 C.3 1 noname 0.1019 7 C3 1.0449 0.4537 -1.3550 C.3 1 noname -0.0476 8 C4 3.4876 -2.1715 1.5715 C.2 1 noname 0.0499 9 C5 5.8803 -1.5803 2.1326 C.3 1 noname -0.0007 10 O3 3.7569 -3.3644 1.8726 O.2 1 noname -0.2896 11 N2 2.1855 -1.7666 1.3779 N.3 1 noname -0.0660 12 C6 7.0733 -0.7632 1.8695 C.2 1 noname -0.0315 13 C7 1.0687 -2.6586 1.3345 C.3 1 noname 0.0882 14 C8 7.9991 -0.8441 0.8285 C.2 1 noname -0.0322 15 C9 7.4768 0.2642 2.7199 C.2 1 noname -0.1057 16 C10 1.3572 -3.7195 0.3367 C.2 1 noname 0.0473 17 C11 -0.2706 -2.0240 0.9040 C.3 1 noname -0.0206 18 C12 8.9465 0.1716 1.1022 C.2 1 noname -0.0886 19 C13 8.1083 -1.6845 -0.3235 C.2 1 noname -0.0400 20 N3 8.6087 0.8080 2.2364 N.3 1 noname -0.0759 21 O4 2.0965 -3.4948 -0.6579 O.2 1 noname -0.2905 22 N4 0.9053 -4.9277 0.6774 N.3 1 noname -0.0715 23 C14 -0.7946 -0.7772 1.6289 C.3 1 noname 0.0229 24 C15 10.0583 0.4275 0.2487 C.2 1 noname -0.0441 25 C16 9.2189 -1.4352 -1.1875 C.2 1 noname -0.0540 26 C17 1.0369 -6.1799 0.0215 C.3 1 noname 0.0278 27 C18 -1.7123 -0.0025 0.7728 C.2 1 noname 0.0325 28 C19 10.1703 -0.4014 -0.9061 C.2 1 noname -0.0512 29 C20 0.3048 -7.2543 0.7292 C.2 1 noname -0.0443 30 O5 -1.3830 1.1401 0.3793 O.2 1 noname -0.2985 31 N5 -2.9340 -0.4647 0.4423 N.3 1 noname -0.0909 32 C21 0.4384 -8.5818 0.2178 C.2 1 noname -0.0439 33 C22 -0.5116 -6.9538 1.8739 C.2 1 noname -0.0439 34 C23 -0.2774 -9.6269 0.8716 C.2 1 noname -0.0343 35 C24 -1.2190 -7.9958 2.5166 C.2 1 noname -0.0343 36 C25 -1.1109 -9.3387 2.0139 C.2 1 noname -0.0251 37 C26 -1.8251 -10.3853 2.6347 C.2 1 noname -0.0768 38 N6 -2.5920 -10.2327 3.6499 N.2 1 noname -0.2746 39 N7 -1.7783 -11.6447 2.2308 N.3 1 noname -0.1374 40 H1 5.5424 -1.6488 -0.4168 H 1 noname 0.1448 41 H2 2.2099 -0.8278 -2.4837 H 1 noname 0.0474 42 H3 1.9022 -1.3031 -0.6827 H 1 noname 0.0474 43 H4 4.2011 -0.2354 1.7556 H 1 noname 0.0579 44 H5 0.8084 0.6623 -0.3116 H 1 noname 0.0243 45 H6 1.3433 1.3771 -1.8515 H 1 noname 0.0243 46 H7 0.1663 0.0418 -1.8515 H 1 noname 0.0243 47 H8 5.6827 -1.4195 3.1924 H 1 noname 0.0338 48 H9 6.1589 -2.5713 1.7743 H 1 noname 0.0338 49 H10 2.0434 -0.7733 1.2628 H 1 noname 0.1318 50 H11 1.0197 -3.0057 2.3666 H 1 noname 0.0566 51 H12 6.9790 0.5948 3.6315 H 1 noname 0.0792 52 H13 -0.1005 -1.6902 -0.1196 H 1 noname 0.0292 53 H14 -1.0174 -2.7907 1.1102 H 1 noname 0.0292 54 H15 7.3843 -2.4723 -0.5316 H 1 noname 0.0629 55 H16 9.1215 1.5700 2.6565 H 1 noname 0.1522 56 H17 0.3954 -4.8892 1.5484 H 1 noname 0.1314 57 H18 -1.3980 -1.1247 2.4676 H 1 noname 0.0361 58 H19 0.0617 -0.1265 1.8062 H 1 noname 0.0361 59 H20 10.7822 1.2127 0.4667 H 1 noname 0.0642 60 H21 9.3432 -2.0471 -2.0810 H 1 noname 0.0622 61 H22 0.5564 -6.0522 -0.9485 H 1 noname 0.0483 62 H23 2.0971 -6.4271 0.0762 H 1 noname 0.0483 63 H24 11.0034 -0.2408 -1.5904 H 1 noname 0.0623 64 H25 -3.7014 0.1801 0.3184 H 1 noname 0.1271 65 H26 -3.0824 -1.4561 0.3184 H 1 noname 0.1271 66 H27 1.0686 -8.7913 -0.6465 H 1 noname 0.0626 67 H28 -0.5942 -5.9358 2.2545 H 1 noname 0.0626 68 H29 -0.1873 -10.6469 0.4978 H 1 noname 0.0630 69 H30 -1.8371 -7.7677 3.3849 H 1 noname 0.0630 70 H31 -2.8618 -11.1381 4.0071 H 1 noname 0.1888 71 H32 -2.6345 -12.1578 2.0766 H 1 noname 0.1257 72 H33 -0.8863 -12.0928 2.0766 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 8 10 2 10 8 11 1 11 9 12 1 12 13 11 1 13 12 14 1 14 12 15 2 15 13 16 1 16 13 17 1 17 14 18 2 18 14 19 1 19 15 20 1 20 16 21 2 21 16 22 1 22 17 23 1 23 18 24 1 24 18 20 1 25 19 25 2 26 22 26 1 27 23 27 1 28 24 28 2 29 25 28 1 30 26 29 1 31 27 30 2 32 27 31 1 33 29 32 2 34 29 33 1 35 32 34 1 36 33 35 2 37 34 36 2 38 35 36 1 39 36 37 1 40 37 38 2 41 37 39 1 42 4 40 1 43 5 41 1 44 5 42 1 45 6 43 1 46 7 44 1 47 7 45 1 48 7 46 1 49 9 47 1 50 9 48 1 51 11 49 1 52 13 50 1 53 15 51 1 54 17 52 1 55 17 53 1 56 19 54 1 57 20 55 1 58 22 56 1 59 23 57 1 60 23 58 1 61 24 59 1 62 25 60 1 63 26 61 1 64 26 62 1 65 28 63 1 66 31 64 1 67 31 65 1 68 32 66 1 69 33 67 1 70 34 68 1 71 35 69 1 72 38 70 1 73 39 71 1 74 39 72 1 @SUBSTRUCTURE 1 noname 1