@MOLECULE 50312615 49 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.7882 0.2497 0.2344 S.3 1 noname -0.1916 2 C1 0.0389 0.1130 0.3244 C.2 1 noname 0.0020 3 C2 1.9184 1.9774 -0.1222 C.2 1 noname 0.0585 4 C3 -0.8868 -0.9216 0.5475 C.2 1 noname 0.0742 5 C4 -0.4016 1.4100 0.0523 C.2 1 noname 0.0867 6 C5 0.5793 2.3937 -0.1811 C.2 1 noname 0.0452 7 C6 3.1258 2.7764 -0.3097 C.3 1 noname 0.0934 8 N1 -2.1978 -0.5897 0.5320 N.2 1 noname -0.2295 9 N2 -0.5946 -2.2346 0.6584 N.3 1 noname -0.0828 10 N3 -1.7213 1.6356 0.0273 N.2 1 noname -0.2390 11 O1 3.9157 2.7243 0.8691 O.3 1 noname -0.3848 12 C7 3.9287 2.2188 -1.4867 C.3 1 noname -0.0313 13 C8 2.7372 4.2276 -0.5995 C.3 1 noname -0.0313 14 C9 -2.6458 0.6646 0.2733 C.2 1 noname 0.0801 15 C10 -0.2298 -2.8305 1.9252 C.3 1 noname 0.0282 16 C11 -0.8296 -3.0265 -0.5224 C.3 1 noname 0.0282 17 C12 -4.0138 0.9544 0.2476 C.2 1 noname 0.0110 18 C13 -0.9051 -4.2275 2.1364 C.3 1 noname 0.0599 19 C14 -1.9531 -4.0496 -0.1883 C.3 1 noname 0.0599 20 C15 -4.4953 2.2715 -0.0322 C.2 1 noname 0.0278 21 C16 -4.9892 -0.0688 0.5068 C.2 1 noname -0.0122 22 O2 -1.9480 -4.5845 1.1737 O.3 1 noname -0.3786 23 C17 -5.8526 2.5512 -0.0513 C.2 1 noname -0.0472 24 C18 -3.8415 3.4715 -0.3213 C.2 1 noname 0.0349 25 C19 -6.3758 0.2191 0.4867 C.2 1 noname -0.0362 26 N4 -5.9918 3.8526 -0.3378 N.3 1 noname -0.0149 27 C20 -6.8245 1.5415 0.2055 C.2 1 noname -0.0186 28 N5 -4.8102 4.3804 -0.4936 N.2 1 noname -0.2938 29 H1 0.3146 3.4288 -0.3973 H 1 noname 0.0658 30 H2 4.0753 1.8081 1.1072 H 1 noname 0.2113 31 H3 3.9083 1.1294 -1.4568 H 1 noname 0.0263 32 H4 3.4897 2.5648 -2.4225 H 1 noname 0.0263 33 H5 4.9601 2.5648 -1.4194 H 1 noname 0.0263 34 H6 2.5945 4.7602 0.3408 H 1 noname 0.0263 35 H7 3.5297 4.7085 -1.1728 H 1 noname 0.0263 36 H8 1.8104 4.2480 -1.1728 H 1 noname 0.0263 37 H9 0.8461 -2.9908 1.8565 H 1 noname 0.0459 38 H10 -0.6329 -2.1518 2.6769 H 1 noname 0.0459 39 H11 -1.2069 -2.3344 -1.2753 H 1 noname 0.0459 40 H12 0.0945 -3.5761 -0.7017 H 1 noname 0.0459 41 H13 -0.1307 -4.9777 1.9771 H 1 noname 0.0580 42 H14 -1.4309 -4.1809 3.0901 H 1 noname 0.0580 43 H15 -2.8971 -3.5091 -0.2582 H 1 noname 0.0580 44 H16 -1.7767 -4.9220 -0.8174 H 1 noname 0.0580 45 H17 -4.6697 -1.0881 0.7239 H 1 noname 0.0630 46 H18 -2.7713 3.6635 -0.3984 H 1 noname 0.0863 47 H19 -7.0954 -0.5748 0.6870 H 1 noname 0.0623 48 H20 -6.8601 4.3611 -0.4237 H 1 noname 0.1754 49 H21 -7.8888 1.7758 0.1873 H 1 noname 0.0643 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 2 15 9 15 1 16 9 16 1 17 10 14 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 2 28 23 26 1 29 23 27 2 30 24 28 2 31 25 27 1 32 26 28 1 33 6 29 1 34 11 30 1 35 12 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 13 35 1 40 13 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 21 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1