@MOLECULE 50343194 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9793 -2.3521 0.6788 S 1 noname -0.0854 2 O1 -5.9970 -2.3675 2.2686 O.2 1 noname -0.1931 3 O2 -6.2665 -3.8170 0.1314 O.2 1 noname -0.1931 4 N1 -7.1635 -1.3018 0.1157 N.3 1 noname 0.1322 5 C1 -4.4283 -1.8230 0.1243 C.2 1 noname 0.0089 6 C2 -8.3446 -1.6281 0.6582 C.2 1 noname 0.0968 7 C3 -3.9479 -0.5720 0.4935 C.2 1 noname 0.0119 8 C4 -3.6626 -2.6489 -0.6903 C.2 1 noname 0.0119 9 N2 -8.6748 -2.9010 1.0154 N.2 1 noname -0.2053 10 N3 -9.3325 -0.7149 0.9056 N.2 1 noname -0.2184 11 C5 -2.7018 -0.1469 0.0480 C.2 1 noname -0.0417 12 C6 -2.4164 -2.2238 -1.1357 C.2 1 noname -0.0417 13 C7 -9.8784 -3.2792 1.5762 C.2 1 noname 0.0328 14 C8 -10.5615 -0.9644 1.4547 C.2 1 noname 0.0166 15 C9 -1.9360 -0.9728 -0.7666 C.2 1 noname -0.0261 16 C10 -10.1155 -4.6680 1.9188 C.2 1 noname -0.0143 17 C11 -10.8859 -2.2760 1.8161 C.2 1 noname -0.0056 18 C12 -0.6271 -0.5263 -1.2345 C.3 1 noname 0.0025 19 C13 -11.3676 -5.0692 2.5087 C.2 1 noname 0.0145 20 C14 -9.0870 -5.6581 1.6721 C.2 1 noname -0.0158 21 C15 -11.5215 -6.4227 2.8041 C.2 1 noname 0.0501 22 C16 -9.2669 -7.0367 1.9748 C.2 1 noname -0.0004 23 S2 -12.8589 -7.3255 3.4929 S.3 1 noname -0.1494 24 C17 -10.5216 -7.3821 2.5370 C.2 1 noname 0.0416 25 C18 -12.1083 -8.9242 3.3812 C.2 1 noname 0.1125 26 N4 -10.8834 -8.6594 2.8535 N.2 1 noname -0.1898 27 N5 -12.6232 -10.1104 3.7322 N.3 1 noname -0.0936 28 C19 -11.9006 -11.2278 3.5740 C.2 1 noname 0.1372 29 O3 -12.3810 -12.3343 3.9014 O.2 1 noname -0.2752 30 C20 -10.5523 -11.1526 3.0191 C.3 1 noname 0.0099 31 H1 -7.1653 -0.5143 -0.5167 H 1 noname 0.1538 32 H2 -4.5484 0.0756 1.1323 H 1 noname 0.0639 33 H3 -4.0393 -3.6300 -0.9797 H 1 noname 0.0639 34 H4 -2.3250 0.8341 0.3375 H 1 noname 0.0625 35 H5 -1.8159 -2.8715 -1.7745 H 1 noname 0.0625 36 H6 -11.2620 -0.1420 1.6000 H 1 noname 0.0841 37 H7 -11.8580 -2.5010 2.2550 H 1 noname 0.0661 38 H8 0.0104 -0.3089 -0.3775 H 1 noname 0.0279 39 H9 -0.1698 -1.3107 -1.8377 H 1 noname 0.0279 40 H10 -0.7445 0.3739 -1.8377 H 1 noname 0.0279 41 H11 -12.1748 -4.3694 2.7251 H 1 noname 0.0645 42 H12 -8.1347 -5.3519 1.2392 H 1 noname 0.0630 43 H13 -8.4928 -7.7810 1.7879 H 1 noname 0.0646 44 H14 -13.5560 -10.1624 4.1161 H 1 noname 0.1394 45 H15 -9.8267 -11.1122 3.8316 H 1 noname 0.0324 46 H16 -10.3622 -12.0334 2.4057 H 1 noname 0.0324 47 H17 -10.4612 -10.2562 2.4057 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 25 26 2 31 27 28 1 32 28 29 2 33 28 30 1 34 4 31 1 35 7 32 1 36 8 33 1 37 11 34 1 38 12 35 1 39 14 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 22 43 1 47 27 44 1 48 30 45 1 49 30 46 1 50 30 47 1 @SUBSTRUCTURE 1 noname 1