@MOLECULE 50092778 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.2135 1.2047 -0.5391 O.2 1 noname -0.2693 2 C1 1.9747 1.1686 -0.3760 C.2 1 noname 0.1441 3 N1 1.2395 -0.0564 -0.2734 N.3 1 noname -0.1026 4 C2 1.0971 2.4545 -0.2666 C.3 1 noname 0.0789 5 C3 -0.0232 -0.1637 0.1867 C.2 1 noname 0.0501 6 N2 -0.2249 2.2353 0.2480 N.3 1 noname -0.0736 7 N3 -0.5485 -1.3919 0.3935 N.2 1 noname -0.2161 8 C4 -0.7443 1.0130 0.4913 C.2 1 noname 0.0809 9 C5 -1.1499 3.0004 -0.4916 C.3 1 noname 0.0287 10 C6 -1.7723 -1.5518 0.9616 C.2 1 noname 0.0092 11 N4 -1.9558 0.8428 1.0644 N.2 1 noname -0.2323 12 C7 -0.7957 4.4840 -0.3721 C.3 1 noname 0.0595 13 C8 -2.5113 -0.3857 1.3460 C.2 1 noname 0.0401 14 O2 -1.7273 5.2545 -1.1170 O.3 1 noname -0.3832 15 C9 -3.7840 -0.4563 2.0092 C.2 1 noname 0.0068 16 C10 -1.3986 6.6315 -1.0061 C.3 1 noname 0.0356 17 C11 -4.4839 0.7405 2.3744 C.2 1 noname 0.0276 18 C12 -4.4212 -1.7030 2.3446 C.2 1 noname -0.0095 19 N5 -5.6960 0.6180 3.0031 N.2 1 noname -0.2320 20 C13 -5.6716 -1.8342 2.9931 C.2 1 noname -0.0038 21 C14 -6.2804 -0.5872 3.3063 C.2 1 noname 0.0259 22 C15 -7.5776 -0.5887 3.9764 C.3 1 noname 0.1010 23 O3 -8.5312 0.0791 3.1634 O.3 1 noname -0.3840 24 C16 -7.4583 0.1331 5.3201 C.3 1 noname -0.0306 25 C17 -8.0287 -2.0318 4.2110 C.3 1 noname -0.0306 26 H1 1.6536 -0.9338 -0.5541 H 1 noname 0.1388 27 H2 1.5643 3.1030 0.4745 H 1 noname 0.0531 28 H3 0.9285 2.8182 -1.2802 H 1 noname 0.0531 29 H4 -1.0084 2.6998 -1.5297 H 1 noname 0.0459 30 H5 -2.1117 2.8404 -0.0041 H 1 noname 0.0459 31 H6 -2.1436 -2.5669 1.1022 H 1 noname 0.0863 32 H7 -0.9364 4.7822 0.6668 H 1 noname 0.0579 33 H8 0.1668 4.6416 -0.8588 H 1 noname 0.0579 34 H9 -1.3331 6.9058 0.0468 H 1 noname 0.0529 35 H10 -0.4395 6.8161 -1.4900 H 1 noname 0.0529 36 H11 -2.1708 7.2295 -1.4900 H 1 noname 0.0529 37 H12 -4.0961 1.7395 2.1749 H 1 noname 0.0846 38 H13 -3.9113 -2.6305 2.0842 H 1 noname 0.0630 39 H14 -6.1209 -2.7992 3.2278 H 1 noname 0.0643 40 H15 -9.1706 0.5269 3.7222 H 1 noname 0.2113 41 H16 -7.3870 -0.6015 6.1222 H 1 noname 0.0263 42 H17 -6.5649 0.7576 5.3190 H 1 noname 0.0263 43 H18 -8.3379 0.7576 5.4764 H 1 noname 0.0263 44 H19 -8.0888 -2.2241 5.2822 H 1 noname 0.0263 45 H20 -9.0088 -2.1841 3.7589 H 1 noname 0.0263 46 H21 -7.3099 -2.7152 3.7589 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 22 24 1 27 22 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 12 32 1 35 12 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1