@MOLECULE 50093076 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.2322 0.4530 -1.7779 O.2 1 noname -0.2675 2 C1 1.5818 0.8110 -0.7722 C.2 1 noname 0.1491 3 N1 1.5199 -0.0159 0.4334 N.3 1 noname -0.0924 4 C2 0.8076 2.1446 -0.7449 C.3 1 noname 0.0760 5 C3 1.0857 0.5016 1.6422 C.2 1 noname 0.0581 6 C4 1.9289 -1.3917 0.3919 C.3 1 noname 0.0239 7 N2 0.4350 2.5529 0.5711 N.3 1 noname -0.0862 8 N3 1.1334 -0.1607 2.8408 N.2 1 noname -0.2075 9 C5 0.5728 1.8172 1.7031 C.2 1 noname 0.0756 10 C6 0.6867 -2.3018 0.0968 C.3 1 noname -0.0341 11 C7 3.2032 -1.6964 -0.4821 C.3 1 noname -0.0341 12 C8 0.7783 0.3622 4.0556 C.2 1 noname 0.0189 13 N4 0.2138 2.3728 2.8897 N.2 1 noname -0.2380 14 C9 1.0769 -3.8017 0.0361 C.3 1 noname -0.0255 15 C10 3.5251 -3.2016 -0.5832 C.3 1 noname -0.0255 16 C11 0.9123 -0.4384 5.2402 C.2 1 noname 0.0076 17 C12 0.3010 1.7068 4.0623 C.2 1 noname 0.0317 18 C13 2.2577 -4.0128 -0.9607 C.3 1 noname 0.0542 19 C14 0.7310 -1.8549 5.1692 C.2 1 noname 0.0328 20 C15 1.2371 0.1524 6.5061 C.2 1 noname -0.0078 21 O2 2.6336 -5.3713 -0.9775 O.3 1 noname -0.3930 22 N5 0.8473 -2.5537 6.3433 N.2 1 noname -0.2209 23 C16 0.4359 -2.5255 3.9064 C.3 1 noname 0.0385 24 C17 1.3588 -0.5759 7.6999 C.2 1 noname 0.0058 25 C18 1.1058 -1.9674 7.5604 C.2 1 noname 0.0412 26 C19 1.2923 -2.8857 8.5782 C.2 1 noname 0.1001 27 N6 0.4857 -3.9333 8.7699 N.2 1 noname -0.2603 28 N7 2.4299 -3.0316 9.2622 N.2 1 noname -0.1799 29 N8 1.2007 -4.8265 9.3588 N.3 1 noname 0.0008 30 C20 2.4051 -4.3112 9.6741 C.2 1 noname -0.0083 31 H1 1.4877 2.9235 -1.0898 H 1 noname 0.0529 32 H2 -0.1400 1.9820 -1.2584 H 1 noname 0.0529 33 H3 2.2714 -1.5379 1.4163 H 1 noname 0.0477 34 H4 0.0280 3.4655 0.7180 H 1 noname 0.1303 35 H5 0.0169 -2.1978 0.9504 H 1 noname 0.0284 36 H6 0.3406 -2.0387 -0.9028 H 1 noname 0.0284 37 H7 2.9626 -1.3796 -1.4969 H 1 noname 0.0284 38 H8 4.0488 -1.2507 0.0419 H 1 noname 0.0284 39 H9 1.4512 -4.0646 1.0255 H 1 noname 0.0293 40 H10 0.2180 -4.3286 -0.3794 H 1 noname 0.0293 41 H11 4.2236 -3.3116 -1.4127 H 1 noname 0.0293 42 H12 3.8132 -3.5224 0.4180 H 1 noname 0.0293 43 H13 0.0005 2.2292 4.9705 H 1 noname 0.0863 44 H14 1.9153 -3.7642 -1.9652 H 1 noname 0.0600 45 H15 1.4027 1.2281 6.5648 H 1 noname 0.0631 46 H16 2.7219 -5.6900 -0.0762 H 1 noname 0.2104 47 H17 0.4698 -3.6052 4.0517 H 1 noname 0.0296 48 H18 -0.5579 -2.2359 3.5648 H 1 noname 0.0296 49 H19 1.1754 -2.2359 3.1598 H 1 noname 0.0296 50 H20 1.6249 -0.1052 8.6464 H 1 noname 0.0646 51 H21 0.8746 -5.7649 9.5410 H 1 noname 0.1766 52 H22 3.2176 -4.8375 10.1750 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 17 1 19 18 14 1 20 15 18 1 21 16 19 2 22 16 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 22 25 2 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 30 1 35 4 31 1 36 4 32 1 37 6 33 1 38 7 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 14 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1