@MOLECULE DB07126 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5827 1.5390 -4.1834 S 1 noname -0.1273 2 O1 -3.9142 2.9012 -3.4334 O.2 1 noname -0.2001 3 O2 -2.5023 1.8082 -5.3184 O.2 1 noname -0.2001 4 N1 -5.0278 0.9080 -4.8999 N.3 1 noname -0.0110 5 C1 -2.9543 0.3942 -3.0488 C.2 1 noname -0.0025 6 C2 -2.8550 -0.9751 -3.4429 C.2 1 noname 0.0129 7 C3 -2.5562 0.8592 -1.7561 C.2 1 noname 0.0129 8 C4 -2.3354 -1.9297 -2.5061 C.2 1 noname -0.0292 9 C5 -2.0405 -0.0954 -0.8311 C.2 1 noname -0.0292 10 C6 -1.9307 -1.4921 -1.2047 C.2 1 noname 0.0009 11 N2 -1.4411 -2.4462 -0.3417 N.3 1 noname 0.0353 12 C7 -1.0438 -2.1431 0.9120 C.2 1 noname 0.0922 13 N3 0.2134 -1.6615 1.0639 N.2 1 noname -0.2256 14 N4 -1.9856 -1.9706 1.8821 N.2 1 noname -0.2310 15 C8 0.5615 -0.9770 2.1826 C.2 1 noname 0.0991 16 C9 -1.6572 -1.2980 3.0144 C.2 1 noname 0.1304 17 O3 1.8224 -0.5348 2.2553 O.3 1 noname -0.2281 18 C10 -0.3892 -0.7812 3.2019 C.2 1 noname 0.0123 19 N5 -2.3902 -0.9849 4.0862 N.3 1 noname 0.0219 20 C11 1.9259 0.8025 1.7621 C.3 1 noname 0.0580 21 N6 -0.3347 -0.1737 4.3969 N.2 1 noname -0.2209 22 C12 -1.5689 -0.3109 4.9216 C.2 1 noname -0.0438 23 C13 3.3698 1.2264 2.0659 C.3 1 noname -0.0172 24 C14 3.6725 2.6183 1.4343 C.3 1 noname -0.0482 25 C15 3.6277 1.0943 3.6008 C.3 1 noname -0.0482 26 C16 4.6256 3.5375 2.2643 C.3 1 noname -0.0529 27 C17 3.4944 2.3994 4.4155 C.3 1 noname -0.0529 28 C18 4.3192 3.5754 3.8031 C.3 1 noname -0.0533 29 H1 -5.7992 1.5256 -5.1088 H 1 noname 0.1404 30 H2 -5.0991 -0.0776 -5.1088 H 1 noname 0.1404 31 H3 -3.1697 -1.2854 -4.4393 H 1 noname 0.0639 32 H4 -2.6433 1.9110 -1.4837 H 1 noname 0.0639 33 H5 -2.2487 -2.9809 -2.7813 H 1 noname 0.0639 34 H6 -1.7313 0.2415 0.1583 H 1 noname 0.0639 35 H7 -1.3706 -3.4083 -0.6408 H 1 noname 0.1373 36 H8 -3.3634 -1.2110 4.2341 H 1 noname 0.1552 37 H9 1.7958 0.7469 0.6814 H 1 noname 0.0575 38 H10 1.2477 1.4091 2.3622 H 1 noname 0.0575 39 H11 -1.8652 0.0743 5.8973 H 1 noname 0.1013 40 H12 4.0799 0.5544 1.5840 H 1 noname 0.0326 41 H13 4.2048 2.4067 0.5070 H 1 noname 0.0270 42 H14 2.7152 3.1389 1.4067 H 1 noname 0.0270 43 H15 2.8402 0.4409 3.9765 H 1 noname 0.0270 44 H16 4.6728 0.8008 3.6996 H 1 noname 0.0270 45 H17 5.6164 3.0930 2.1706 H 1 noname 0.0267 46 H18 4.4458 4.5496 1.9016 H 1 noname 0.0267 47 H19 2.4464 2.6905 4.3439 H 1 noname 0.0267 48 H20 3.9365 2.1899 5.3896 H 1 noname 0.0267 49 H21 5.2940 3.5138 4.2870 H 1 noname 0.0266 50 H22 3.6949 4.4575 3.9454 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 22 2 26 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 4 29 1 33 4 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 11 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1