@MOLECULE 67254077 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9694 2.1541 0.8891 O.2 1 noname -0.2705 2 N1 7.4681 -7.7398 -2.6530 N.3 1 noname -0.3214 3 N2 3.3979 -2.4089 -0.2922 N.2 1 noname -0.2330 4 N3 0.7860 0.6156 0.6670 N.3 1 noname 0.0916 5 N4 2.1082 1.6391 2.0884 N.2 1 noname -0.2439 6 N5 0.9973 2.3058 2.0398 N.3 1 noname 0.0765 7 C1 7.9919 -6.9280 -1.5556 C.3 1 noname 0.0410 8 C2 9.3709 -6.4677 -2.0534 C.3 1 noname -0.0308 9 C3 8.6989 -7.7656 -0.4592 C.3 1 noname -0.0308 10 C4 10.0527 -7.1908 -0.8862 C.3 1 noname -0.0491 11 C5 7.0545 -5.8434 -1.1143 C.2 1 noname -0.0347 12 C6 6.0148 -5.3814 -1.9617 C.2 1 noname -0.0421 13 C7 7.0914 -5.2828 0.1861 C.2 1 noname -0.0421 14 C8 5.2079 -4.2877 -1.5576 C.2 1 noname -0.0294 15 C9 6.0263 -4.5221 0.6868 C.2 1 noname -0.0294 16 C10 5.3120 -3.7415 -0.2398 C.2 1 noname -0.0283 17 C11 4.6847 -2.4922 0.1813 C.2 1 noname 0.0332 18 C12 5.2309 -1.3950 0.9875 C.2 1 noname 0.0017 19 C13 2.9583 -0.3874 0.9009 C.2 1 noname 0.0106 20 C14 2.5286 -1.4008 -0.0033 C.2 1 noname 0.0395 21 C15 4.2901 -0.3868 1.3544 C.2 1 noname 0.0016 22 C16 6.6271 -1.1788 1.4552 C.2 1 noname -0.0389 23 C17 2.0097 0.6022 1.2483 C.2 1 noname 0.0165 24 C18 1.2366 -1.3685 -0.5911 C.2 1 noname 0.0046 25 C19 0.3509 -0.3140 -0.2449 C.2 1 noname -0.0316 26 C20 7.2655 0.1290 1.6572 C.2 1 noname -0.0431 27 C21 7.4661 -2.3032 1.7700 C.2 1 noname -0.0431 28 C22 0.1696 1.7102 1.1629 C.2 1 noname 0.0577 29 C23 8.6290 0.2888 2.0685 C.2 1 noname -0.0563 30 C24 8.8290 -2.2353 2.1713 C.2 1 noname -0.0563 31 C25 9.3650 -0.9097 2.3026 C.2 1 noname -0.0566 32 H1 9.4650 -5.3902 -1.9180 H 1 noname 0.0289 33 H2 9.6322 -6.8931 -3.0223 H 1 noname 0.0289 34 H3 8.4326 -7.3765 0.5235 H 1 noname 0.0289 35 H4 8.7150 -8.8380 -0.6535 H 1 noname 0.0289 36 H5 10.3853 -6.4592 -0.1500 H 1 noname 0.0268 37 H6 10.6956 -8.0438 -1.1037 H 1 noname 0.0268 38 H7 6.5414 -8.0917 -2.4042 H 1 noname 0.1192 39 H8 7.4001 -7.1681 -3.4974 H 1 noname 0.1192 40 H9 5.8772 -5.8047 -2.8840 H 1 noname 0.0626 41 H10 7.9058 -5.4447 0.7868 H 1 noname 0.0626 42 H11 4.5621 -3.9148 -2.2399 H 1 noname 0.0629 43 H12 5.8783 -4.4293 1.7055 H 1 noname 0.0629 44 H13 4.5959 0.3658 1.9713 H 1 noname 0.0638 45 H14 0.9494 -2.0911 -1.2513 H 1 noname 0.0656 46 H15 -0.5785 -0.2493 -0.6602 H 1 noname 0.0762 47 H16 6.7084 0.9681 1.4961 H 1 noname 0.0629 48 H17 7.0473 -3.2306 1.6994 H 1 noname 0.0629 49 H18 0.7959 3.1043 2.5525 H 1 noname 0.1605 50 H19 9.0502 1.2102 2.1873 H 1 noname 0.0622 51 H20 9.3865 -3.0699 2.3531 H 1 noname 0.0622 52 H21 10.3414 -0.8190 2.5832 H 1 noname 0.0622 @BOND 1 1 28 2 2 2 7 1 3 2 38 1 4 2 39 1 5 3 17 1 6 3 20 2 7 4 23 1 8 4 25 1 9 4 28 1 10 5 6 1 11 5 23 2 12 6 28 1 13 6 49 1 14 7 8 1 15 7 9 1 16 7 11 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 11 12 2 26 11 13 1 27 12 14 1 28 12 40 1 29 13 15 2 30 13 41 1 31 14 16 2 32 14 42 1 33 15 16 1 34 15 43 1 35 16 17 1 36 17 18 2 37 18 21 1 38 18 22 1 39 19 20 1 40 19 21 2 41 19 23 1 42 20 24 1 43 21 44 1 44 22 26 2 45 22 27 1 46 24 25 2 47 24 45 1 48 25 46 1 49 26 29 1 50 26 47 1 51 27 30 2 52 27 48 1 53 29 31 2 54 29 50 1 55 30 31 1 56 30 51 1 57 31 52 1 @SUBSTRUCTURE 1 noname 1