@MOLECULE 50093074 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.3008 0.5713 -1.7653 O.2 1 noname -0.2675 2 C1 1.6063 0.8746 -0.7713 C.2 1 noname 0.1491 3 N1 1.5748 0.0336 0.4257 N.3 1 noname -0.0924 4 C2 0.7430 2.1524 -0.7499 C.3 1 noname 0.0760 5 C3 1.0807 0.5086 1.6289 C.2 1 noname 0.0581 6 C4 2.0770 -1.3109 0.3818 C.3 1 noname 0.0239 7 N2 0.3155 2.5217 0.5609 N.3 1 noname -0.0862 8 N3 1.1476 -0.1606 2.8228 N.2 1 noname -0.2075 9 C5 0.4785 1.7859 1.6895 C.2 1 noname 0.0756 10 C6 0.9060 -2.3000 0.0518 C.3 1 noname -0.0341 11 C7 3.3875 -1.5201 -0.4664 C.3 1 noname -0.0341 12 C8 0.7319 0.3251 4.0338 C.2 1 noname 0.0189 13 N4 0.0574 2.3043 2.8725 N.2 1 noname -0.2380 14 C9 1.3982 -3.7694 -0.0128 C.3 1 noname -0.0252 15 C10 3.8128 -2.9991 -0.5730 C.3 1 noname -0.0252 16 C11 0.8944 -0.4762 5.2143 C.2 1 noname 0.0076 17 C12 0.1644 1.6341 4.0411 C.2 1 noname 0.0317 18 C13 2.6117 -3.8904 -0.9851 C.3 1 noname 0.0573 19 C14 0.8112 -1.9009 5.1275 C.2 1 noname 0.0328 20 C15 1.1513 0.1227 6.4919 C.2 1 noname -0.0078 21 O2 3.0792 -5.2201 -1.0049 O.3 1 noname -0.3813 22 N5 0.9496 -2.6018 6.2980 N.2 1 noname -0.2209 23 C16 0.5894 -2.5775 3.8529 C.3 1 noname 0.0385 24 C17 1.2965 -0.6074 7.6820 C.2 1 noname 0.0058 25 C18 2.0390 -6.0811 -1.4442 C.3 1 noname 0.0359 26 C19 1.1415 -2.0114 7.5254 C.2 1 noname 0.0412 27 C20 1.3681 -2.9248 8.5393 C.2 1 noname 0.1001 28 N6 0.6305 -4.0264 8.7045 N.2 1 noname -0.2603 29 N7 2.4981 -3.0002 9.2470 N.2 1 noname -0.1799 30 N8 1.3916 -4.8750 9.3015 N.3 1 noname 0.0008 31 C21 2.5513 -4.2825 9.6476 C.2 1 noname -0.0083 32 H1 1.3759 2.9789 -1.0732 H 1 noname 0.0529 33 H2 -0.1802 1.9312 -1.2855 H 1 noname 0.0529 34 H3 2.4066 -1.4437 1.4122 H 1 noname 0.0477 35 H4 -0.1556 3.4032 0.7064 H 1 noname 0.1303 36 H5 0.2126 -2.2500 0.8913 H 1 noname 0.0284 37 H6 0.5643 -2.0511 -0.9529 H 1 noname 0.0284 38 H7 3.1477 -1.2104 -1.4836 H 1 noname 0.0284 39 H8 4.1894 -1.0235 0.0798 H 1 noname 0.0284 40 H9 1.7683 -4.0161 0.9824 H 1 noname 0.0293 41 H10 0.5861 -4.3491 -0.4515 H 1 noname 0.0293 42 H11 4.5347 -3.0534 -1.3878 H 1 noname 0.0293 43 H12 4.1004 -3.3094 0.4316 H 1 noname 0.0293 44 H13 -0.1902 2.1262 4.9468 H 1 noname 0.0863 45 H14 2.2748 -3.6556 -1.9948 H 1 noname 0.0602 46 H15 1.2422 1.2066 6.5632 H 1 noname 0.0631 47 H16 0.6158 -3.6566 4.0049 H 1 noname 0.0296 48 H17 -0.3834 -2.2906 3.4537 H 1 noname 0.0296 49 H18 1.3702 -2.2906 3.1485 H 1 noname 0.0296 50 H19 1.5097 -0.1290 8.6380 H 1 noname 0.0646 51 H20 1.5279 -6.5042 -0.5794 H 1 noname 0.0529 52 H21 1.3278 -5.5144 -2.0453 H 1 noname 0.0529 53 H22 2.4628 -6.8856 -2.0453 H 1 noname 0.0529 54 H23 1.1261 -5.8350 9.4686 H 1 noname 0.1766 55 H24 3.3867 -4.7576 10.1618 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 17 1 19 18 14 1 20 15 18 1 21 16 19 2 22 16 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 7 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 14 40 1 45 14 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1