@MOLECULE 227489 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.1041 -2.9943 -2.3834 O.3 1 noname -0.3783 2 C1 -1.2750 -2.7276 -1.9906 C.3 1 noname 0.0625 3 C2 0.7758 -4.1456 -1.7852 C.3 1 noname 0.0600 4 C3 -1.4502 -2.6825 -0.4348 C.3 1 noname 0.0380 5 C4 0.2841 -4.5405 -0.3582 C.3 1 noname 0.0299 6 N1 -0.3521 -3.3816 0.2540 N.3 1 noname -0.0548 7 C5 -1.6607 -1.1889 -0.0892 C.3 1 noname -0.0468 8 C6 0.2043 -2.9383 1.4261 C.2 1 noname 0.0837 9 N2 1.5510 -2.7285 1.4081 N.2 1 noname -0.2678 10 N3 -0.5029 -2.6446 2.5625 N.2 1 noname -0.2576 11 C7 2.2720 -2.2766 2.4512 C.2 1 noname 0.0720 12 C8 0.1641 -2.1532 3.6468 C.2 1 noname 0.1248 13 N4 3.6218 -2.2484 2.3070 N.3 1 noname -0.0773 14 C9 1.5407 -1.9554 3.6125 C.2 1 noname -0.0215 15 N5 -0.2783 -1.7398 4.8387 N.3 1 noname 0.0354 16 C10 4.2612 -1.0444 1.7898 C.3 1 noname 0.0366 17 C11 4.2692 -3.5436 2.3781 C.3 1 noname 0.0285 18 N6 1.9372 -1.4355 4.7641 N.2 1 noname -0.2062 19 C12 0.8159 -1.2444 5.4757 C.2 1 noname -0.0151 20 C13 5.4395 -1.3833 0.8209 C.3 1 noname 0.0625 21 C14 4.6793 -0.0123 2.8498 C.3 1 noname -0.0469 22 C15 4.7973 -3.8538 0.9488 C.3 1 noname 0.0599 23 C16 0.8393 -0.4278 6.6012 C.2 1 noname 0.0478 24 O2 5.3453 -2.7145 0.2082 O.3 1 noname -0.3783 25 N7 1.9355 -0.1007 7.3091 N.2 1 noname -0.2851 26 C17 -0.2198 0.3054 7.1206 C.2 1 noname 0.0154 27 N8 1.6246 0.7381 8.2439 N.3 1 noname -0.0243 28 C18 0.3136 1.0219 8.1743 C.2 1 noname -0.0695 29 H1 -1.4863 -1.7290 -2.3730 H 1 noname 0.0582 30 H2 -1.8409 -3.5833 -2.3590 H 1 noname 0.0582 31 H3 0.5232 -4.9750 -2.4458 H 1 noname 0.0580 32 H4 1.8130 -3.8263 -1.6835 H 1 noname 0.0580 33 H5 -2.2770 -3.2654 -0.0291 H 1 noname 0.0493 34 H6 -0.5022 -5.2876 -0.4660 H 1 noname 0.0459 35 H7 1.1600 -4.7554 0.2540 H 1 noname 0.0459 36 H8 -1.6781 -1.0655 0.9936 H 1 noname 0.0247 37 H9 -0.8449 -0.6004 -0.5089 H 1 noname 0.0247 38 H10 -2.6074 -0.8488 -0.5089 H 1 noname 0.0247 39 H11 -1.2270 -1.7903 5.1813 H 1 noname 0.1559 40 H12 3.4226 -0.5966 1.2565 H 1 noname 0.0492 41 H13 5.1237 -3.4214 3.0437 H 1 noname 0.0459 42 H14 3.4871 -4.2626 2.6217 H 1 noname 0.0459 43 H15 5.3719 -0.6899 -0.0173 H 1 noname 0.0582 44 H16 6.3465 -1.4223 1.4242 H 1 noname 0.0582 45 H17 4.5120 -0.4251 3.8446 H 1 noname 0.0247 46 H18 5.7359 0.2259 2.7281 H 1 noname 0.0247 47 H19 4.0862 0.8941 2.7281 H 1 noname 0.0247 48 H20 5.6462 -4.5266 1.0704 H 1 noname 0.0580 49 H21 3.9348 -4.1655 0.3597 H 1 noname 0.0580 50 H22 -1.2531 0.3163 6.7740 H 1 noname 0.0661 51 H23 2.2882 1.1064 8.9103 H 1 noname 0.1747 52 H24 -0.2147 1.7015 8.8429 H 1 noname 0.0806 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 7 36 1 41 7 37 1 42 7 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 17 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 26 50 1 55 27 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1