@MOLECULE 50360024 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 5.7678 -1.9465 0.1531 S 1 noname -0.0741 2 O1 6.3219 -1.5118 -1.2724 O.2 1 noname -0.1874 3 O2 5.7144 -3.5333 0.2396 O.2 1 noname -0.1874 4 N1 4.2232 -1.3217 0.3679 N.3 1 noname 0.1188 5 C1 6.8136 -1.3365 1.3888 C.2 1 noname 0.0383 6 N2 3.4594 -1.7815 -0.5154 N.2 1 noname -0.2372 7 C2 4.2665 0.0840 0.2664 C.3 1 noname 0.0281 8 C3 6.5086 -1.5541 2.7274 C.2 1 noname 0.0500 9 C4 7.9590 -0.6288 1.0432 C.2 1 noname 0.0961 10 C5 2.2322 -1.4365 -0.5395 C.2 1 noname 0.0428 11 C6 7.3489 -1.0639 3.7203 C.2 1 noname -0.0156 12 C7 5.3056 -2.2974 3.0905 C.3 1 noname 0.0192 13 C8 8.7992 -0.1386 2.0360 C.2 1 noname 0.0466 14 C9 1.4044 -1.9348 -1.4967 C.2 1 noname 0.0357 15 C10 8.4942 -0.3562 3.3746 C.2 1 noname 0.0560 16 N3 9.8745 0.5258 1.7115 N.2 1 noname -0.0148 17 C11 0.0508 -1.6771 -1.6815 C.2 1 noname -0.0161 18 C12 1.7128 -2.8253 -2.5250 C.2 1 noname 0.0367 19 O3 9.8973 1.1538 0.7305 O.2 1 noname -0.1447 20 O4 10.8921 0.4879 2.4620 O.3 1 noname -0.1447 21 N4 -0.4073 -2.4404 -2.7240 N.3 1 noname -0.0595 22 C13 -0.7864 -0.7528 -0.9968 C.2 1 noname 0.0260 23 N5 0.5962 -3.1018 -3.2243 N.2 1 noname -0.3003 24 C14 -1.7002 -2.4300 -3.1956 C.2 1 noname -0.0458 25 C15 -2.1242 -0.6898 -1.4824 C.2 1 noname 0.0401 26 C16 -2.5918 -1.5103 -2.5683 C.2 1 noname 0.0082 27 C17 -2.9489 0.1351 -0.9269 C.1 1 noname 0.0691 28 N6 -3.6817 0.8681 -0.4333 N.1 1 noname -0.1831 29 H1 4.2800 0.5201 1.2653 H 1 noname 0.0430 30 H2 5.1661 0.3818 -0.2722 H 1 noname 0.0430 31 H3 3.3870 0.4367 -0.2722 H 1 noname 0.0430 32 H4 8.1982 -0.4582 -0.0065 H 1 noname 0.0664 33 H5 1.9022 -0.7398 0.2311 H 1 noname 0.0861 34 H6 7.1097 -1.2345 4.7699 H 1 noname 0.0626 35 H7 5.2236 -2.3481 4.1762 H 1 noname 0.0280 36 H8 4.4297 -1.7925 2.6831 H 1 noname 0.0280 37 H9 5.3653 -3.3067 2.6831 H 1 noname 0.0280 38 H10 9.1531 0.0281 4.1532 H 1 noname 0.0647 39 H11 2.6921 -3.2472 -2.7512 H 1 noname 0.0864 40 H12 -0.4314 -0.1419 -0.1668 H 1 noname 0.0657 41 H13 -1.9953 -3.0990 -4.0039 H 1 noname 0.0813 42 H14 -3.6222 -1.4350 -2.9159 H 1 noname 0.0650 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 2 15 13 16 1 16 13 15 1 17 14 17 2 18 14 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 2 24 21 24 1 25 21 23 1 26 22 25 2 27 24 26 2 28 25 27 1 29 25 26 1 30 27 28 3 31 7 29 1 32 7 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 15 38 1 41 18 39 1 42 22 40 1 43 24 41 1 44 26 42 1 @SUBSTRUCTURE 1 noname 1