@MOLECULE DB06947 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6005 -0.5692 -1.4700 O.2 1 noname -0.2904 2 C1 -2.4916 -1.7987 -1.2351 C.2 1 noname 0.0474 3 N1 -1.3843 -2.3702 -0.7056 N.3 1 noname -0.0715 4 C2 -3.6246 -2.6817 -1.4257 C.3 1 noname 0.0907 5 C3 -0.3007 -1.6480 -0.1507 C.3 1 noname 0.0278 6 N2 -4.9079 -2.3911 -0.8568 N.3 1 noname -0.0562 7 C4 -3.9222 -3.0077 -2.8761 C.3 1 noname -0.0274 8 C5 1.0244 -2.0342 -0.6644 C.2 1 noname -0.0443 9 C6 -5.4162 -1.4190 0.0114 C.2 1 noname 0.0538 10 C7 -5.7570 -3.4175 -1.3243 C.3 1 noname 0.0067 11 C8 -5.2708 -3.7205 -2.7387 C.3 1 noname -0.0379 12 C9 1.6885 -3.1190 -0.0086 C.2 1 noname -0.0439 13 C10 1.6036 -1.2894 -1.7419 C.2 1 noname -0.0439 14 O2 -6.6381 -1.4010 0.3300 O.2 1 noname -0.2886 15 C11 -4.6625 -0.3179 0.6446 C.3 1 noname 0.0789 16 C12 2.9808 -3.4792 -0.4659 C.2 1 noname -0.0343 17 C13 2.9028 -1.6655 -2.1896 C.2 1 noname -0.0343 18 N3 -3.6059 -0.8167 1.5281 N.3 1 noname -0.3203 19 C14 -5.6232 0.5632 1.4455 C.3 1 noname -0.0323 20 C15 3.5883 -2.7688 -1.5563 C.2 1 noname -0.0251 21 C16 -4.8424 1.7038 2.1015 C.3 1 noname -0.0634 22 C17 4.8529 -3.1934 -2.0023 C.2 1 noname -0.0768 23 N4 5.4897 -2.6478 -2.9770 N.2 1 noname -0.2746 24 N5 5.5261 -4.2124 -1.4860 N.3 1 noname -0.1374 25 H1 -1.3658 -3.3798 -0.7255 H 1 noname 0.1314 26 H2 -3.2115 -3.4635 -0.7883 H 1 noname 0.0568 27 H3 -0.4633 -0.6163 -0.4627 H 1 noname 0.0483 28 H4 -0.3071 -1.9045 0.9087 H 1 noname 0.0483 29 H5 -4.0738 -2.0728 -3.4156 H 1 noname 0.0288 30 H6 -3.1810 -3.7256 -3.2273 H 1 noname 0.0288 31 H7 -5.5692 -4.2858 -0.6928 H 1 noname 0.0436 32 H8 -6.7580 -2.9897 -1.3791 H 1 noname 0.0436 33 H9 -5.9660 -3.2480 -3.4327 H 1 noname 0.0280 34 H10 -5.0850 -4.7928 -2.7989 H 1 noname 0.0280 35 H11 1.2224 -3.6565 0.8172 H 1 noname 0.0626 36 H12 1.0710 -0.4602 -2.2076 H 1 noname 0.0626 37 H13 -4.1621 0.2286 -0.1547 H 1 noname 0.0559 38 H14 3.5064 -4.3011 0.0202 H 1 noname 0.0630 39 H15 3.3672 -1.1151 -3.0079 H 1 noname 0.0630 40 H16 -3.6150 -1.7796 1.8327 H 1 noname 0.1191 41 H17 -2.8682 -0.1976 1.8327 H 1 noname 0.1191 42 H18 -6.3039 1.0202 0.7272 H 1 noname 0.0284 43 H19 -6.0170 -0.0538 2.2532 H 1 noname 0.0284 44 H20 -4.9059 1.6111 3.1857 H 1 noname 0.0231 45 H21 -3.7982 1.6538 1.7931 H 1 noname 0.0231 46 H22 -5.2669 2.6592 1.7931 H 1 noname 0.0231 47 H23 5.8774 -3.3672 -3.5705 H 1 noname 0.1888 48 H24 5.0527 -5.0826 -1.2893 H 1 noname 0.1257 49 H25 6.5123 -4.1183 -1.2893 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 19 21 1 23 20 22 1 24 22 23 2 25 22 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 5 28 1 30 7 29 1 31 7 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 23 47 1 49 24 48 1 50 24 49 1 @SUBSTRUCTURE 1 noname 1