@MOLECULE 50092790 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2940 1.9918 -4.4052 O.2 1 noname -0.2693 2 C1 -1.3568 1.4832 -3.2651 C.2 1 noname 0.1441 3 N1 -2.0697 0.2654 -2.9836 N.3 1 noname -0.1029 4 C2 -0.6742 2.1041 -2.0197 C.3 1 noname 0.0788 5 C3 -2.2569 -0.2828 -1.7425 C.2 1 noname 0.0468 6 N2 -1.2883 1.6732 -0.7728 N.3 1 noname -0.0752 7 N3 -2.9121 -1.4676 -1.6179 N.2 1 noname -0.2170 8 C4 -1.7666 0.3861 -0.5909 C.2 1 noname 0.0800 9 C5 -1.7033 2.6664 0.1464 C.3 1 noname 0.0054 10 C6 -3.0642 -2.1066 -0.4270 C.2 1 noname 0.0059 11 N4 -1.9139 -0.3014 0.5894 N.2 1 noname -0.2358 12 C7 -0.6748 3.6668 0.7094 C.3 1 noname -0.0369 13 C8 -2.5140 -1.5377 0.7569 C.2 1 noname 0.0388 14 C9 -1.4368 4.4939 1.7834 C.3 1 noname -0.0358 15 C10 -2.5747 -2.2128 2.0487 C.2 1 noname -0.0206 16 C11 -0.7170 5.8710 1.9044 C.3 1 noname -0.0266 17 C12 -1.6391 3.7082 3.1250 C.3 1 noname -0.0266 18 C13 -1.9911 -1.5713 3.2002 C.2 1 noname -0.0115 19 C14 -3.1893 -3.5129 2.2264 C.2 1 noname -0.0208 20 C15 -0.3127 6.3379 3.3325 C.3 1 noname 0.0469 21 C16 -0.5022 3.9292 4.1488 C.3 1 noname 0.0469 22 C17 -2.0480 -2.2479 4.4407 C.2 1 noname -0.0280 23 C18 -3.2521 -4.1975 3.4677 C.2 1 noname -0.0348 24 O2 -0.1234 5.3197 4.3577 O.3 1 noname -0.3812 25 C19 -2.6572 -3.5128 4.5563 C.2 1 noname -0.0794 26 C20 -1.5787 -1.8895 5.7022 C.2 1 noname -0.0382 27 N5 -2.5680 -3.9149 5.8306 N.3 1 noname -0.0762 28 C21 -1.9250 -2.9572 6.5366 C.2 1 noname -0.1115 29 H1 -2.4835 -0.2617 -3.7393 H 1 noname 0.1388 30 H2 0.3432 1.7150 -1.9807 H 1 noname 0.0531 31 H3 -0.8451 3.1799 -2.0597 H 1 noname 0.0531 32 H4 -2.4121 3.2516 -0.4395 H 1 noname 0.0435 33 H5 -2.0527 2.0758 0.9932 H 1 noname 0.0435 34 H6 -3.6121 -3.0489 -0.4215 H 1 noname 0.0863 35 H7 0.0961 3.0899 1.2204 H 1 noname 0.0282 36 H8 -0.4020 4.3447 -0.0994 H 1 noname 0.0282 37 H9 -2.4639 4.6832 1.4715 H 1 noname 0.0305 38 H10 0.2245 5.7482 1.3691 H 1 noname 0.0293 39 H11 -1.4468 6.6048 1.5622 H 1 noname 0.0293 40 H12 -2.5350 4.1227 3.5873 H 1 noname 0.0293 41 H13 -1.5992 2.6502 2.8660 H 1 noname 0.0293 42 H14 -1.5157 -0.5926 3.1341 H 1 noname 0.0636 43 H15 -3.6358 -4.0109 1.3658 H 1 noname 0.0630 44 H16 0.6742 6.7909 3.2381 H 1 noname 0.0566 45 H17 -1.1488 6.9268 3.7097 H 1 noname 0.0566 46 H18 -0.8836 3.6040 5.1167 H 1 noname 0.0566 47 H19 0.3911 3.4650 3.7310 H 1 noname 0.0566 48 H20 -3.7217 -5.1751 3.5768 H 1 noname 0.0642 49 H21 -1.0550 -0.9737 5.9765 H 1 noname 0.0642 50 H22 -2.9232 -4.7873 6.1951 H 1 noname 0.1522 51 H23 -1.7194 -3.0334 7.6043 H 1 noname 0.0789 @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 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 22 26 1 29 23 25 1 30 25 27 1 31 26 28 2 32 27 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 9 32 1 37 9 33 1 38 10 34 1 39 12 35 1 40 12 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 26 49 1 54 27 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1