@MOLECULE 251612 47 51 1 SMALL USER_CHARGES @ATOM 1 S1 -6.7397 -4.2371 -0.0103 S 1 noname -0.0323 2 O1 -6.7664 -2.7911 0.6505 O.2 1 noname -0.1894 3 O2 -7.0603 -5.3319 1.0973 O.2 1 noname -0.1894 4 N1 -5.2182 -4.5275 -0.6608 N.3 1 noname 0.1202 5 C1 -7.9766 -4.3234 -1.3151 C.3 1 noname 0.0606 6 C2 -5.2740 -5.5956 -1.4680 C.2 1 noname 0.0742 7 N2 -6.0843 -5.6110 -2.5476 N.2 1 noname -0.2372 8 C3 -4.4943 -6.7304 -1.2184 C.2 1 noname 0.0486 9 C4 -6.1515 -6.6355 -3.4540 C.2 1 noname 0.0551 10 O3 -3.6562 -6.7389 -0.1292 O.3 1 noname -0.2526 11 C5 -4.6056 -7.8574 -2.0946 C.2 1 noname 0.0702 12 N3 -5.3814 -7.7340 -3.2230 N.2 1 noname -0.2404 13 C6 -7.0759 -6.6021 -4.5489 C.2 1 noname 0.0000 14 C7 -3.6023 -7.9986 0.5627 C.3 1 noname 0.0719 15 N4 -4.0769 -9.0855 -1.6622 N.3 1 noname -0.0760 16 C8 -7.1676 -7.5884 -5.5858 C.2 1 noname -0.0065 17 C9 -8.0355 -5.5276 -4.6278 C.2 1 noname -0.0154 18 C10 -3.3937 -9.2194 -0.3795 C.3 1 noname 0.0633 19 C11 -4.3138 -10.3110 -2.3970 C.3 1 noname 0.0286 20 C12 -8.1036 -7.4864 -6.6368 C.2 1 noname -0.0793 21 C13 -6.4620 -8.7695 -5.8521 C.2 1 noname -0.0303 22 C14 -8.9873 -5.4213 -5.6738 C.2 1 noname -0.0383 23 C15 -1.9435 -9.6141 -0.7977 C.3 1 noname 0.0650 24 C16 -3.0428 -11.1890 -2.5053 C.3 1 noname 0.0600 25 N5 -7.9740 -8.5104 -7.4895 N.3 1 noname -0.0764 26 C17 -9.0223 -6.4027 -6.6988 C.2 1 noname -0.0287 27 C18 -6.9843 -9.3043 -7.0319 C.2 1 noname -0.1103 28 O4 -1.8719 -10.7569 -1.7213 O.3 1 noname -0.3782 29 H1 -4.3159 -4.0825 -0.5712 H 1 noname 0.1519 30 H2 -8.1923 -5.3674 -1.5427 H 1 noname 0.0440 31 H3 -8.8891 -3.8276 -0.9841 H 1 noname 0.0440 32 H4 -7.5973 -3.8276 -2.2087 H 1 noname 0.0440 33 H5 -2.7183 -7.9216 1.1958 H 1 noname 0.0589 34 H6 -4.5889 -8.1013 1.0144 H 1 noname 0.0589 35 H7 -8.0418 -4.7565 -3.8574 H 1 noname 0.0630 36 H8 -3.8461 -9.9974 0.2353 H 1 noname 0.0520 37 H9 -5.0393 -10.8612 -1.7978 H 1 noname 0.0459 38 H10 -4.5729 -9.9877 -3.4052 H 1 noname 0.0459 39 H11 -5.6563 -9.1935 -5.2528 H 1 noname 0.0643 40 H12 -9.6896 -4.5879 -5.6898 H 1 noname 0.0623 41 H13 -1.5387 -8.7761 -1.3652 H 1 noname 0.0583 42 H14 -1.4364 -9.9572 0.1041 H 1 noname 0.0583 43 H15 -3.3053 -12.1584 -2.0816 H 1 noname 0.0580 44 H16 -2.7115 -11.1188 -3.5413 H 1 noname 0.0580 45 H17 -8.5223 -8.6571 -8.3250 H 1 noname 0.1522 46 H18 -9.7393 -6.3260 -7.5161 H 1 noname 0.0642 47 H19 -6.6624 -10.2192 -7.5291 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 1 14 11 15 1 15 11 12 1 16 13 16 2 17 13 17 1 18 18 14 1 19 15 19 1 20 18 15 1 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 2 29 22 26 1 30 23 28 1 31 24 28 1 32 25 27 1 33 4 29 1 34 5 30 1 35 5 31 1 36 5 32 1 37 14 33 1 38 14 34 1 39 17 35 1 40 18 36 1 41 19 37 1 42 19 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1