@MOLECULE 111755 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.5550 1.1129 -4.4451 O.3 1 noname -0.3624 2 C1 0.7788 0.4467 -3.5682 C.2 1 noname 0.0892 3 C2 1.1450 2.3998 -4.4281 C.2 1 noname 0.0587 4 N1 -0.0890 1.2812 -2.9800 N.2 1 noname -0.1864 5 C3 0.7774 -1.0142 -3.4160 C.3 1 noname 0.0638 6 C4 0.1097 2.5000 -3.5043 C.2 1 noname 0.0498 7 C5 1.6899 3.4888 -5.2335 C.3 1 noname 0.0521 8 N2 1.3711 -1.6557 -2.2342 N.3 1 noname -0.2929 9 C6 -0.6281 3.7136 -3.1660 C.3 1 noname 0.0445 10 C7 0.7256 -1.1637 -0.9658 C.3 1 noname 0.0120 11 C8 1.2674 -3.1087 -2.6070 C.3 1 noname 0.0120 12 C9 0.7204 -2.1889 0.2034 C.3 1 noname 0.0174 13 C10 0.6666 -4.0435 -1.5217 C.3 1 noname 0.0174 14 N3 1.0468 -3.5284 -0.2292 N.3 1 noname -0.0883 15 C11 1.8117 -4.3304 0.5483 C.2 1 noname 0.0564 16 N4 3.1306 -4.3931 0.1819 N.2 1 noname -0.2403 17 C12 1.2795 -5.1193 1.6152 C.2 1 noname 0.0229 18 C13 4.0091 -5.2474 0.7833 C.2 1 noname 0.0410 19 C14 0.0242 -5.1016 2.0532 C.1 1 noname -0.0112 20 C15 2.2097 -5.9955 2.2014 C.2 1 noname 0.0319 21 N5 3.5093 -6.0396 1.7794 N.2 1 noname -0.2610 22 C16 -1.1107 -5.1023 2.4662 C.1 1 noname -0.0264 23 C17 1.7790 -6.8764 3.2831 C.3 1 noname 0.0469 24 C18 -2.3670 -5.1010 2.9112 C.2 1 noname -0.0258 25 C19 2.5965 -6.5766 4.5412 C.3 1 noname -0.0597 26 C20 -3.4473 -4.8241 2.0139 C.2 1 noname 0.0130 27 C21 -2.6684 -5.3717 4.2889 C.2 1 noname -0.0243 28 N6 -4.7294 -4.8337 2.5312 N.2 1 noname -0.2633 29 C22 -4.0006 -5.3760 4.8003 C.2 1 noname -0.0315 30 C23 -5.0272 -5.0931 3.8547 C.2 1 noname 0.0173 31 N7 -6.3055 -5.0782 4.2564 N.3 1 noname -0.1209 32 H1 -0.2791 -1.2764 -3.3611 H 1 noname 0.0519 33 H2 1.3849 -1.3704 -4.2480 H 1 noname 0.0519 34 H3 2.0792 4.2668 -4.5768 H 1 noname 0.0301 35 H4 2.4946 3.1081 -5.8625 H 1 noname 0.0301 36 H5 0.9027 3.9045 -5.8625 H 1 noname 0.0301 37 H6 -0.6880 3.8122 -2.0822 H 1 noname 0.0296 38 H7 -0.1131 4.5797 -3.5817 H 1 noname 0.0296 39 H8 -1.6340 3.6550 -3.5817 H 1 noname 0.0296 40 H9 1.3469 -0.3303 -0.6380 H 1 noname 0.0444 41 H10 -0.3188 -0.9947 -1.2280 H 1 noname 0.0444 42 H11 0.5698 -3.1314 -3.4442 H 1 noname 0.0444 43 H12 2.2983 -3.4336 -2.7475 H 1 noname 0.0444 44 H13 1.5268 -1.9134 0.8830 H 1 noname 0.0448 45 H14 -0.3030 -2.2589 0.5719 H 1 noname 0.0448 46 H15 -0.4197 -3.9648 -1.5653 H 1 noname 0.0448 47 H16 1.1462 -5.0186 -1.6061 H 1 noname 0.0448 48 H17 5.0560 -5.2946 0.4835 H 1 noname 0.1062 49 H18 0.7431 -6.6098 3.4924 H 1 noname 0.0329 50 H19 2.0273 -7.8882 2.9626 H 1 noname 0.0329 51 H20 2.9004 -7.5131 5.0088 H 1 noname 0.0234 52 H21 3.4820 -6.0015 4.2706 H 1 noname 0.0234 53 H22 1.9895 -6.0015 5.2404 H 1 noname 0.0234 54 H23 -3.2964 -4.6098 0.9559 H 1 noname 0.0853 55 H24 -1.8497 -5.5832 4.9768 H 1 noname 0.0637 56 H25 -4.2203 -5.5826 5.8477 H 1 noname 0.0656 57 H26 -6.7771 -4.1980 4.4078 H 1 noname 0.1257 58 H27 -6.7975 -5.9472 4.4078 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 8 10 1 11 8 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 7 34 1 38 7 35 1 39 7 36 1 40 9 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 18 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1