@MOLECULE 136372 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6080 -5.1428 0.9032 O.2 1 noname -0.2293 2 C1 -0.5823 -4.6566 0.3798 C.2 1 noname 0.1402 3 O2 0.7658 -5.1165 0.4326 O.3 1 noname -0.1830 4 N1 -0.4459 -3.5001 -0.4259 N.3 1 noname -0.0711 5 C2 1.2865 -4.8698 -0.8824 C.3 1 noname 0.0796 6 C3 -0.8871 -2.2596 -0.0383 C.2 1 noname 0.0799 7 C4 0.3671 -3.8338 -1.5346 C.3 1 noname 0.0414 8 C5 1.3281 -6.1589 -1.7211 C.3 1 noname -0.0367 9 N2 -1.9447 -2.2394 0.8321 N.2 1 noname -0.1916 10 C6 -0.2990 -1.0250 -0.4665 C.2 1 noname 0.0212 11 C7 -2.4444 -1.0693 1.2965 C.2 1 noname 0.0184 12 C8 -0.8438 0.1789 0.0341 C.2 1 noname -0.0352 13 N3 -1.8987 0.0969 0.8949 N.3 1 noname -0.0595 14 C9 -3.4939 -0.8122 2.1727 C.2 1 noname 0.0611 15 N4 -2.5304 1.0780 1.4441 N.2 1 noname -0.2971 16 C10 -4.3396 -1.7493 2.8422 C.2 1 noname -0.0277 17 C11 -3.5088 0.5940 2.2298 C.2 1 noname 0.0444 18 C12 -5.3751 -1.2593 3.7129 C.2 1 noname -0.0256 19 C13 -4.1219 -3.1485 2.6232 C.2 1 noname -0.0256 20 C14 -6.1946 -2.1744 4.3955 C.2 1 noname -0.0241 21 C15 -4.9273 -4.0712 3.2975 C.2 1 noname -0.0241 22 C16 -5.9434 -3.5622 4.1668 C.2 1 noname -0.0118 23 C17 -6.8620 -4.5210 4.6382 C.2 1 noname -0.0332 24 N5 -6.6476 -5.8557 4.6176 N.2 1 noname -0.2368 25 N6 -8.1586 -4.2499 4.8868 N.3 1 noname -0.0439 26 C18 -7.8520 -6.4236 4.6335 C.2 1 noname 0.0067 27 C19 -8.7946 -5.4199 4.8058 C.2 1 noname -0.0813 28 H1 2.3058 -4.5055 -0.7542 H 1 noname 0.0621 29 H2 -0.2677 -4.3177 -2.2769 H 1 noname 0.0468 30 H3 0.9409 -2.9469 -1.8032 H 1 noname 0.0468 31 H4 1.3560 -7.0233 -1.0576 H 1 noname 0.0257 32 H5 0.4394 -6.2121 -2.3499 H 1 noname 0.0257 33 H6 2.2184 -6.1547 -2.3499 H 1 noname 0.0257 34 H7 0.5438 -1.0023 -1.1573 H 1 noname 0.0670 35 H8 -0.4549 1.1595 -0.2405 H 1 noname 0.0815 36 H9 -4.1872 1.2238 2.8054 H 1 noname 0.0864 37 H10 -5.5394 -0.1913 3.8558 H 1 noname 0.0629 38 H11 -3.3471 -3.5092 1.9467 H 1 noname 0.0629 39 H12 -6.9813 -1.8270 5.0652 H 1 noname 0.0630 40 H13 -4.7700 -5.1399 3.1519 H 1 noname 0.0630 41 H14 -8.5706 -3.3510 5.0924 H 1 noname 0.1537 42 H15 -8.0302 -7.4936 4.5270 H 1 noname 0.0853 43 H16 -9.8768 -5.5339 4.8685 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 7 1 9 6 9 2 10 6 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 13 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 17 2 20 16 18 2 21 16 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 2 32 5 28 1 33 7 29 1 34 7 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 12 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 25 41 1 46 26 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1