@MOLECULE 71315252 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.2329 3.1799 -3.9318 O.2 1 noname -0.2691 2 N1 -2.6006 4.7735 1.1912 N.3 1 noname -0.3006 3 N2 -1.6299 7.1427 2.6307 N.3 1 noname -0.1338 4 N3 -1.7492 2.4727 -2.9362 N.3 1 noname 0.0821 5 N4 -1.7226 2.6286 -5.0504 N.3 1 noname 0.0872 6 N5 -2.9465 2.1151 -3.3049 N.2 1 noname -0.2441 7 C1 -2.4931 4.6997 2.6823 C.3 1 noname 0.0115 8 C2 -2.3583 6.0794 0.4710 C.3 1 noname 0.0115 9 C3 -2.4467 6.1116 3.3503 C.3 1 noname 0.0159 10 C4 -1.3048 6.9485 1.1904 C.3 1 noname 0.0159 11 C5 -1.8508 3.6507 0.6164 C.3 1 noname -0.0004 12 C6 -2.2601 3.4043 -0.8356 C.3 1 noname -0.0250 13 C7 -1.2915 2.5112 -1.5994 C.3 1 noname 0.0309 14 C8 -0.5021 7.3767 3.3155 C.2 1 noname -0.0345 15 C9 0.0971 8.6297 3.2603 C.2 1 noname -0.0681 16 C10 0.0685 6.3665 4.0810 C.2 1 noname -0.0681 17 C11 -0.9573 2.7997 -3.9713 C.2 1 noname 0.0606 18 C12 -2.9607 2.2101 -4.6321 C.2 1 noname 0.0066 19 C13 1.2670 8.8725 3.9707 C.2 1 noname -0.0650 20 C14 1.2384 6.6093 4.7913 C.2 1 noname -0.0650 21 C15 1.8376 7.8623 4.7362 C.2 1 noname -0.0919 22 C16 -1.3770 2.8223 -6.3668 C.2 1 noname -0.0477 23 C17 -4.0226 1.9387 -5.5350 C.2 1 noname -0.0027 24 C18 -2.3956 2.5698 -7.3333 C.2 1 noname -0.0454 25 C19 -3.6940 2.1363 -6.9081 C.2 1 noname -0.0354 26 H1 -3.2949 6.6318 0.3955 H 1 noname 0.0444 27 H2 -2.0195 5.8920 -0.5479 H 1 noname 0.0444 28 H3 -3.3378 4.1371 3.0800 H 1 noname 0.0444 29 H4 -1.5589 4.1836 2.9037 H 1 noname 0.0444 30 H5 -3.4625 6.4828 3.4862 H 1 noname 0.0448 31 H6 -2.0457 5.9827 4.3556 H 1 noname 0.0448 32 H7 -1.2377 7.9191 0.6990 H 1 noname 0.0448 33 H8 -0.3442 6.4351 1.1493 H 1 noname 0.0448 34 H9 -2.0361 2.7514 1.2038 H 1 noname 0.0431 35 H10 -0.7789 3.8447 0.6549 H 1 noname 0.0431 36 H11 -3.2574 2.9651 -0.8625 H 1 noname 0.0293 37 H12 -2.2928 4.3523 -1.3726 H 1 noname 0.0293 38 H13 -1.3149 1.5061 -1.1783 H 1 noname 0.0457 39 H14 -0.2652 2.8780 -1.5831 H 1 noname 0.0457 40 H15 -0.3216 9.3710 2.6986 H 1 noname 0.0639 41 H16 -0.3712 5.4471 4.1214 H 1 noname 0.0639 42 H17 1.7067 9.7920 3.9302 H 1 noname 0.0623 43 H18 1.6571 5.8680 5.3531 H 1 noname 0.0623 44 H19 2.6961 8.0405 5.2574 H 1 noname 0.0622 45 H20 -0.4430 3.1299 -6.6378 H 1 noname 0.0761 46 H21 -4.9440 1.6282 -5.2268 H 1 noname 0.0656 47 H22 -2.2000 2.6977 -8.3262 H 1 noname 0.0633 48 H23 -4.4094 1.9627 -7.6142 H 1 noname 0.0624 @BOND 1 1 17 2 2 2 7 1 3 2 8 1 4 2 11 1 5 3 9 1 6 3 10 1 7 3 14 1 8 4 6 1 9 4 13 1 10 4 17 1 11 5 17 1 12 5 18 1 13 5 22 1 14 6 18 2 15 7 9 1 16 7 28 1 17 7 29 1 18 8 10 1 19 8 26 1 20 8 27 1 21 9 30 1 22 9 31 1 23 10 32 1 24 10 33 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 13 1 29 12 36 1 30 12 37 1 31 13 38 1 32 13 39 1 33 14 15 2 34 14 16 1 35 15 19 1 36 15 40 1 37 16 20 2 38 16 41 1 39 18 23 1 40 19 21 2 41 19 42 1 42 20 21 1 43 20 43 1 44 21 44 1 45 22 24 2 46 22 45 1 47 23 25 2 48 23 46 1 49 24 25 1 50 24 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1