@MOLECULE 50211303 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7375 -3.0313 0.1922 O.3 1 noname -0.2745 2 C1 -5.4011 -1.7497 0.4509 C.2 1 noname -0.0058 3 C2 -6.4736 -3.5576 1.2865 C.3 1 noname 0.0424 4 C3 -4.2031 -1.4620 1.0944 C.2 1 noname -0.0049 5 C4 -6.2527 -0.7179 0.0736 C.2 1 noname -0.0337 6 N1 -3.3822 -2.4567 1.4581 N.3 1 noname -0.0159 7 C5 -3.8568 -0.1425 1.3608 C.2 1 noname -0.0521 8 C6 -5.9063 0.6016 0.3400 C.2 1 noname -0.0764 9 C7 -2.2982 -1.9448 2.0568 C.2 1 noname -0.0178 10 C8 -4.7083 0.8893 0.9835 C.2 1 noname -0.0742 11 C9 -2.3084 -1.7494 3.4731 C.2 1 noname -0.0293 12 C10 -1.1549 -1.6056 1.2640 C.2 1 noname -0.0450 13 C11 -1.1415 -1.1659 4.0341 C.2 1 noname -0.0584 14 C12 0.0275 -1.0724 1.8566 C.2 1 noname -0.0264 15 N2 -0.8683 -0.8129 5.2947 N.3 1 noname -0.0377 16 C13 -0.0019 -0.8757 3.2634 C.2 1 noname -0.0082 17 N3 0.3608 -0.3895 5.3475 N.2 1 noname -0.3081 18 C14 0.9634 -0.4142 4.1383 C.2 1 noname 0.0375 19 C15 2.2720 -0.0533 3.8389 C.2 1 noname -0.0279 20 C16 3.1176 0.3941 4.8473 C.2 1 noname -0.0302 21 C17 2.7349 -0.1398 2.5311 C.2 1 noname -0.0302 22 C18 4.4261 0.7550 4.5479 C.2 1 noname -0.0520 23 C19 4.0434 0.2211 2.2317 C.2 1 noname -0.0520 24 C20 4.8890 0.6685 3.2401 C.2 1 noname -0.0484 25 H1 -6.4494 -4.6467 1.2505 H 1 noname 0.0535 26 H2 -6.0298 -3.2150 2.2213 H 1 noname 0.0535 27 H3 -7.5067 -3.2150 1.2278 H 1 noname 0.0535 28 H4 -7.1921 -0.9436 -0.4310 H 1 noname 0.0650 29 H5 -3.5540 -3.4401 1.3047 H 1 noname 0.1342 30 H6 -2.9173 0.0832 1.8654 H 1 noname 0.0640 31 H7 -6.5741 1.4107 0.0442 H 1 noname 0.0623 32 H8 -4.4367 1.9241 1.1924 H 1 noname 0.0623 33 H9 -3.1604 -2.0304 4.0922 H 1 noname 0.0659 34 H10 -1.1855 -1.7567 0.1850 H 1 noname 0.0639 35 H11 0.9091 -0.8276 1.2643 H 1 noname 0.0630 36 H12 -1.4945 -0.8591 6.0858 H 1 noname 0.1754 37 H13 2.7546 0.4619 5.8728 H 1 noname 0.0629 38 H14 2.0717 -0.4906 1.7403 H 1 noname 0.0629 39 H15 5.0892 1.1058 5.3386 H 1 noname 0.0622 40 H16 4.4064 0.1533 1.2061 H 1 noname 0.0622 41 H17 5.9151 0.9515 3.0053 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 18 2 21 18 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 3 25 1 29 3 26 1 30 3 27 1 31 5 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1