@MOLECULE 174591 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.2104 2.6164 -1.7255 O.2 1 noname -0.2869 2 C1 5.0279 2.8216 -1.3761 C.2 1 noname 0.0366 3 N1 4.3275 3.8180 -1.9349 N.3 1 noname -0.0789 4 C2 4.4395 2.0163 -0.4080 C.2 1 noname 0.0525 5 N2 5.1858 1.4313 0.5952 N.2 1 noname -0.2095 6 C3 3.0406 1.7572 -0.4056 C.2 1 noname 0.0367 7 C4 4.7308 0.6050 1.6040 C.2 1 noname 0.0176 8 C5 2.4791 0.9218 0.6258 C.2 1 noname 0.0036 9 C6 3.3339 0.3274 1.6307 C.2 1 noname 0.0096 10 C7 1.0425 0.7346 0.6193 C.2 1 noname 0.0306 11 N3 0.3468 0.8069 -0.5790 N.2 1 noname -0.2012 12 C8 0.2971 0.5167 1.8190 C.2 1 noname -0.0074 13 C9 -1.0156 0.6766 -0.6988 C.2 1 noname 0.0518 14 C10 -1.0994 0.3655 1.7583 C.2 1 noname -0.0130 15 N4 -1.6830 0.7933 -1.8937 N.2 1 noname -0.2299 16 C11 -1.7612 0.4378 0.5070 C.2 1 noname -0.0091 17 C12 -3.0456 0.6499 -1.9745 C.2 1 noname 0.0954 18 C13 -3.1754 0.3334 0.4230 C.2 1 noname 0.0569 19 N5 -3.7129 0.4159 -0.8159 N.2 1 noname -0.2365 20 N6 -3.8343 0.7947 -3.0982 N.3 1 noname -0.0528 21 N7 -4.0728 0.2708 1.4660 N.3 1 noname -0.0852 22 C14 -3.6161 1.9448 -3.9705 C.3 1 noname 0.0380 23 C15 -5.0135 -0.0601 -3.2641 C.3 1 noname 0.0299 24 C16 -4.4157 -0.9815 2.0994 C.3 1 noname 0.0365 25 C17 -4.7136 1.5063 1.8514 C.3 1 noname 0.0284 26 C18 -4.9650 2.6332 -4.3812 C.3 1 noname 0.0625 27 C19 -2.8654 1.5791 -5.2621 C.3 1 noname -0.0468 28 C20 -6.3079 0.8197 -3.3422 C.3 1 noname 0.0600 29 C21 -5.9397 -1.1223 2.3626 C.3 1 noname 0.0625 30 C22 -3.6559 -1.1094 3.4212 C.3 1 noname -0.0469 31 C23 -6.2663 1.3682 1.7719 C.3 1 noname 0.0599 32 O2 -6.0616 2.2555 -3.4943 O.3 1 noname -0.3783 33 O3 -6.7418 -0.0333 1.7847 O.3 1 noname -0.3783 34 H1 4.7790 4.6965 -2.1455 H 1 noname 0.1275 35 H2 3.3479 3.6904 -2.1455 H 1 noname 0.1275 36 H3 2.4095 2.1914 -1.1810 H 1 noname 0.0654 37 H4 5.4306 0.1974 2.3335 H 1 noname 0.0839 38 H5 2.9279 -0.3256 2.4032 H 1 noname 0.0645 39 H6 0.7969 0.4656 2.7864 H 1 noname 0.0645 40 H7 -1.6648 0.1934 2.6742 H 1 noname 0.0632 41 H8 -2.9931 2.5764 -3.3372 H 1 noname 0.0493 42 H9 -4.8843 -0.5496 -4.2294 H 1 noname 0.0459 43 H10 -5.0704 -0.6569 -2.3537 H 1 noname 0.0459 44 H11 -4.0951 -1.7302 1.3750 H 1 noname 0.0492 45 H12 -4.4436 1.6528 2.8973 H 1 noname 0.0459 46 H13 -4.4034 2.2339 1.1014 H 1 noname 0.0459 47 H14 -4.8437 3.7067 -4.2361 H 1 noname 0.0582 48 H15 -5.2482 2.2439 -5.3591 H 1 noname 0.0582 49 H16 -2.8109 0.4945 -5.3559 H 1 noname 0.0247 50 H17 -3.3961 1.9917 -6.1201 H 1 noname 0.0247 51 H18 -1.8572 1.9917 -5.2257 H 1 noname 0.0247 52 H19 -6.8298 0.5371 -4.2564 H 1 noname 0.0580 53 H20 -6.8102 0.7326 -2.3788 H 1 noname 0.0580 54 H21 -6.2700 -2.0198 1.8396 H 1 noname 0.0582 55 H22 -6.0847 -1.0345 3.4393 H 1 noname 0.0582 56 H23 -3.5183 -2.1639 3.6606 H 1 noname 0.0247 57 H24 -2.6825 -0.6278 3.3288 H 1 noname 0.0247 58 H25 -4.2257 -0.6278 4.2159 H 1 noname 0.0247 59 H26 -6.6700 1.8079 2.6839 H 1 noname 0.0580 60 H27 -6.5689 1.7565 0.7994 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 10 1 10 8 9 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 22 20 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 26 32 1 35 28 32 1 36 29 33 1 37 31 33 1 38 3 34 1 39 3 35 1 40 6 36 1 41 7 37 1 42 9 38 1 43 12 39 1 44 14 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 @SUBSTRUCTURE 1 noname 1