@MOLECULE DB04593 78 79 1 SMALL USER_CHARGES @ATOM 1 S1 -2.1877 -0.3618 -0.3154 S 1 noname -0.0599 2 O1 -2.1375 1.2124 -0.0972 O.2 1 noname -0.1919 3 O2 -3.6127 -0.9128 0.1250 O.2 1 noname -0.1919 4 N1 -1.9216 -0.7214 -1.9886 N.3 1 noname 0.0100 5 C1 -0.9079 -1.1463 0.6778 C.3 1 noname 0.0964 6 C2 -2.0284 -2.1641 -2.2000 C.3 1 noname 0.1003 7 C3 0.4024 -0.6600 0.2556 C.2 1 noname -0.0275 8 C4 -3.4252 -2.6372 -1.7925 C.2 1 noname 0.0499 9 C5 -1.8041 -2.4673 -3.6104 C.3 1 noname -0.0193 10 C6 0.9523 0.4664 0.8565 C.2 1 noname 0.0034 11 C7 1.0999 -1.3233 -0.7472 C.2 1 noname -0.0260 12 O3 -4.4023 -1.8648 -1.8983 O.2 1 noname -0.2896 13 N2 -3.6011 -3.8796 -1.3223 N.3 1 noname -0.0660 14 C8 -0.4073 -1.9942 -4.0179 C.3 1 noname -0.0515 15 C9 -1.9159 -3.9771 -3.8316 C.3 1 noname -0.0605 16 C10 2.1998 0.9294 0.4545 C.2 1 noname -0.0005 17 C11 2.3473 -0.8603 -1.1492 C.2 1 noname -0.0399 18 C12 -4.8884 -4.3156 -0.9468 C.3 1 noname 0.0882 19 C13 -0.1722 -2.3119 -5.4960 C.3 1 noname -0.0650 20 C14 2.7498 2.0557 1.0553 C.2 1 noname 0.0837 21 C15 2.8973 0.2661 -0.5483 C.2 1 noname -0.0056 22 C16 -4.8158 -5.6940 -0.4710 C.2 1 noname 0.0473 23 C17 -5.8244 -4.2416 -2.1548 C.3 1 noname -0.0223 24 O4 3.8716 2.4721 0.6938 O.2 1 noname -0.2599 25 O5 2.0723 2.6999 2.0293 O.3 1 noname -0.2192 26 O6 -5.4682 -6.5899 -1.0492 O.2 1 noname -0.2905 27 N3 -4.0498 -5.9987 0.5854 N.3 1 noname -0.0715 28 C18 -7.2212 -4.7147 -1.7473 C.3 1 noname 0.0011 29 C19 -3.9798 -7.3299 1.0448 C.3 1 noname 0.0278 30 C20 -8.0961 -4.6456 -2.8763 C.2 1 noname -0.0860 31 C21 -3.0865 -7.4005 2.1976 C.2 1 noname -0.0443 32 N4 -9.3165 -4.9958 -2.7596 N.2 1 noname -0.2832 33 N5 -7.6437 -4.2224 -4.0306 N.3 1 noname -0.1453 34 C22 -2.8582 -8.6190 2.8263 C.2 1 noname -0.0439 35 C23 -2.4644 -6.2493 2.6663 C.2 1 noname -0.0439 36 C24 -2.0078 -8.6862 3.9238 C.2 1 noname -0.0343 37 C25 -1.6140 -6.3165 3.7637 C.2 1 noname -0.0343 38 C26 -1.3857 -7.5350 4.3924 C.2 1 noname -0.0251 39 C27 -0.5537 -7.6007 5.4662 C.2 1 noname -0.0768 40 N6 0.0170 -6.5447 5.8961 N.2 1 noname -0.2746 41 N7 -0.3385 -8.7491 6.0588 N.3 1 noname -0.1374 42 H1 -1.7188 -0.1324 -2.7837 H 1 noname 0.1448 43 H2 -0.9745 -0.8087 1.7121 H 1 noname 0.0528 44 H3 -0.8588 -2.2121 0.4546 H 1 noname 0.0528 45 H4 -1.2464 -2.6532 -1.6191 H 1 noname 0.0578 46 H5 -2.5707 -1.9371 -4.1755 H 1 noname 0.0321 47 H6 0.4054 0.9865 1.6428 H 1 noname 0.0634 48 H7 0.6686 -2.2065 -1.2183 H 1 noname 0.0625 49 H8 -2.7856 -4.4714 -1.2528 H 1 noname 0.1318 50 H9 -0.4034 -0.9082 -3.9250 H 1 noname 0.0267 51 H10 0.3056 -2.5923 -3.4502 H 1 noname 0.0267 52 H11 -1.9534 -4.4838 -2.8673 H 1 noname 0.0234 53 H12 -2.8245 -4.1959 -4.3926 H 1 noname 0.0234 54 H13 -1.0494 -4.3273 -4.3926 H 1 noname 0.0234 55 H14 2.8943 -1.3804 -1.9355 H 1 noname 0.0622 56 H15 -5.2026 -3.6717 -0.1254 H 1 noname 0.0566 57 H16 -0.1499 -3.3926 -5.6362 H 1 noname 0.0230 58 H17 -0.9785 -1.8847 -6.0921 H 1 noname 0.0230 59 H18 0.7793 -1.8847 -5.8125 H 1 noname 0.0230 60 H19 3.8755 0.6291 -0.8635 H 1 noname 0.0631 61 H20 -5.9138 -3.1881 -2.4195 H 1 noname 0.0292 62 H21 -5.4508 -4.9577 -2.8867 H 1 noname 0.0292 63 H22 1.6651 2.0573 2.6147 H 1 noname 0.2216 64 H23 -3.5392 -5.2455 1.0235 H 1 noname 0.1314 65 H24 -7.1560 -5.7723 -1.4915 H 1 noname 0.0343 66 H25 -7.6190 -4.0027 -1.0243 H 1 noname 0.0343 67 H26 -4.9810 -7.5841 1.3928 H 1 noname 0.0483 68 H27 -3.5199 -7.9047 0.2410 H 1 noname 0.0483 69 H28 -9.5549 -5.0642 -1.7805 H 1 noname 0.1884 70 H29 -8.2837 -4.0593 -4.7948 H 1 noname 0.1254 71 H30 -6.6549 -4.0593 -4.1564 H 1 noname 0.1254 72 H31 -3.3461 -9.5218 2.4588 H 1 noname 0.0626 73 H32 -2.6434 -5.2938 2.1732 H 1 noname 0.0626 74 H33 -1.8288 -9.6417 4.4168 H 1 noname 0.0630 75 H34 -1.1261 -5.4137 4.1312 H 1 noname 0.0630 76 H35 0.0150 -6.5484 6.9061 H 1 noname 0.1888 77 H36 -1.1153 -9.3528 6.2872 H 1 noname 0.1257 78 H37 0.6042 -9.0307 6.2872 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 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 11 17 2 17 18 13 1 18 14 19 1 19 16 20 1 20 16 21 2 21 17 21 1 22 18 22 1 23 18 23 1 24 20 24 2 25 20 25 1 26 22 26 2 27 22 27 1 28 23 28 1 29 27 29 1 30 28 30 1 31 29 31 1 32 30 32 2 33 30 33 1 34 31 34 2 35 31 35 1 36 34 36 1 37 35 37 2 38 36 38 2 39 37 38 1 40 38 39 1 41 39 40 2 42 39 41 1 43 4 42 1 44 5 43 1 45 5 44 1 46 6 45 1 47 9 46 1 48 10 47 1 49 11 48 1 50 13 49 1 51 14 50 1 52 14 51 1 53 15 52 1 54 15 53 1 55 15 54 1 56 17 55 1 57 18 56 1 58 19 57 1 59 19 58 1 60 19 59 1 61 21 60 1 62 23 61 1 63 23 62 1 64 25 63 1 65 27 64 1 66 28 65 1 67 28 66 1 68 29 67 1 69 29 68 1 70 32 69 1 71 33 70 1 72 33 71 1 73 34 72 1 74 35 73 1 75 36 74 1 76 37 75 1 77 40 76 1 78 41 77 1 79 41 78 1 @SUBSTRUCTURE 1 noname 1