@MOLECULE 68983916 48 50 1 SMALL USER_CHARGES @ATOM 1 N1 -4.0093 -4.3953 1.4557 N.3 1 noname -0.0321 2 N2 -3.9745 -9.7435 0.7610 N.3 1 noname -0.0321 3 C1 -4.9812 -3.7421 2.1386 C.2 1 noname -0.0448 4 C2 -4.7950 -10.0190 -0.3236 C.2 1 noname -0.0448 5 C3 -3.9349 -5.7618 1.5365 C.2 1 noname -0.0556 6 C4 -3.8732 -8.5320 1.3018 C.2 1 noname -0.0556 7 C5 -4.9133 -3.7012 3.5645 C.2 1 noname -0.0612 8 C6 -4.9942 -11.4108 -0.5576 C.2 1 noname -0.0612 9 C7 -6.1681 -3.4250 1.4167 C.2 1 noname -0.0612 10 C8 -5.3661 -9.0427 -1.2398 C.2 1 noname -0.0612 11 C9 -2.8617 -6.3825 0.8821 C.2 1 noname -0.0606 12 C10 -2.7926 -7.7744 0.8124 C.2 1 noname -0.0606 13 C11 -4.9479 -6.5741 2.1548 C.2 1 noname -0.0606 14 C12 -4.9030 -7.9613 2.0641 C.2 1 noname -0.0606 15 C13 -6.0732 -3.3237 4.2717 C.2 1 noname -0.0774 16 C14 -5.6907 -11.7882 -1.7263 C.2 1 noname -0.0774 17 C15 -7.3010 -3.0511 2.1756 C.2 1 noname -0.0774 18 C16 -6.1013 -9.4899 -2.3654 C.2 1 noname -0.0774 19 C17 -4.4805 -12.5156 0.3246 C.3 1 noname 0.0014 20 C18 -3.7055 -4.1622 4.3339 C.3 1 noname 0.0014 21 C19 -5.1848 -7.5578 -1.2322 C.3 1 noname 0.0014 22 C20 -6.2947 -3.5980 -0.0731 C.3 1 noname 0.0014 23 C21 -7.2579 -2.9840 3.5833 C.2 1 noname -0.0893 24 C22 -6.2313 -10.8574 -2.6188 C.2 1 noname -0.0893 25 H1 -3.4823 -3.9378 0.7666 H 1 noname 0.1342 26 H2 -3.3569 -10.4170 1.1033 H 1 noname 0.1342 27 H3 -2.0578 -8.2096 0.2533 H 1 noname 0.0639 28 H4 -2.1691 -5.8322 0.3530 H 1 noname 0.0639 29 H5 -5.6827 -8.5193 2.4486 H 1 noname 0.0639 30 H6 -5.7916 -6.1641 2.5616 H 1 noname 0.0639 31 H7 -5.7812 -12.7805 -1.9478 H 1 noname 0.0625 32 H8 -6.0833 -3.3303 5.2989 H 1 noname 0.0625 33 H9 -6.5104 -8.8553 -3.0744 H 1 noname 0.0625 34 H10 -8.1947 -2.8627 1.7106 H 1 noname 0.0625 35 H11 -5.3042 -13.1626 0.6352 H 1 noname 0.0280 36 H12 -3.7734 -13.1172 -0.2481 H 1 noname 0.0280 37 H13 -3.9697 -4.9995 4.9825 H 1 noname 0.0280 38 H14 -3.3105 -3.3556 4.9456 H 1 noname 0.0280 39 H15 -2.8776 -4.5091 3.7140 H 1 noname 0.0280 40 H16 -3.9678 -12.2109 1.2428 H 1 noname 0.0280 41 H17 -7.0933 -4.3152 -0.2803 H 1 noname 0.0280 42 H18 -6.5329 -2.6390 -0.5344 H 1 noname 0.0280 43 H19 -5.4023 -3.9797 -0.5806 H 1 noname 0.0280 44 H20 -5.7129 -7.0311 -0.4281 H 1 noname 0.0280 45 H21 -5.4899 -7.1496 -2.1957 H 1 noname 0.0280 46 H22 -4.1316 -7.3576 -1.0348 H 1 noname 0.0280 47 H23 -6.6779 -11.1737 -3.4871 H 1 noname 0.0622 48 H24 -8.1012 -2.7480 4.1159 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 5 1 3 1 25 1 4 2 4 1 5 2 6 1 6 2 26 1 7 3 7 2 8 3 9 1 9 4 8 2 10 4 10 1 11 5 11 2 12 5 13 1 13 6 12 2 14 6 14 1 15 7 15 1 16 7 20 1 17 8 16 1 18 8 19 1 19 9 17 2 20 9 22 1 21 10 18 2 22 10 21 1 23 11 12 1 24 11 28 1 25 12 27 1 26 13 14 2 27 13 30 1 28 14 29 1 29 15 23 2 30 15 32 1 31 16 24 2 32 16 31 1 33 17 23 1 34 17 34 1 35 18 24 1 36 18 33 1 37 19 35 1 38 19 36 1 39 19 40 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 44 1 44 21 45 1 45 21 46 1 46 22 41 1 47 22 42 1 48 22 43 1 49 23 48 1 50 24 47 1 @SUBSTRUCTURE 1 noname 1