@MOLECULE 227506 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.0971 -3.1950 -2.4568 O.3 1 noname -0.3783 2 C1 -1.2098 -2.7515 -1.9781 C.3 1 noname 0.0625 3 C2 0.8903 -4.1629 -1.7021 C.3 1 noname 0.0600 4 C3 -1.3725 -2.6806 -0.4282 C.3 1 noname 0.0380 5 C4 0.3193 -4.5798 -0.3169 C.3 1 noname 0.0299 6 N1 -0.3034 -3.4027 0.2747 N.3 1 noname -0.0549 7 C5 -1.5677 -1.1725 -0.1302 C.3 1 noname -0.0468 8 C6 0.2263 -2.9334 1.4459 C.2 1 noname 0.0825 9 N2 1.5527 -2.7162 1.4144 N.2 1 noname -0.2681 10 N3 -0.4734 -2.5488 2.5560 N.2 1 noname -0.2600 11 C7 2.2370 -2.1777 2.4406 C.2 1 noname 0.0707 12 C8 0.1836 -1.9560 3.5930 C.2 1 noname 0.1117 13 N4 3.5498 -2.1976 2.2732 N.3 1 noname -0.0774 14 C9 1.5479 -1.7595 3.5722 C.2 1 noname -0.0237 15 N5 -0.2648 -1.4694 4.7428 N.3 1 noname 0.0215 16 C10 4.2010 -1.0434 1.6859 C.3 1 noname 0.0366 17 C11 4.1034 -3.5290 2.4173 C.3 1 noname 0.0285 18 N6 1.9547 -1.1911 4.7056 N.2 1 noname -0.2214 19 C12 0.8189 -1.0151 5.3980 C.2 1 noname -0.0262 20 C13 5.4542 -1.4933 0.8749 C.3 1 noname 0.0625 21 C14 4.6247 -0.0471 2.7684 C.3 1 noname -0.0469 22 C15 4.5574 -3.8823 0.9746 C.3 1 noname 0.0599 23 C16 0.7812 -0.4229 6.6626 C.2 1 noname -0.0259 24 O2 5.3634 -2.8509 0.3189 O.3 1 noname -0.3783 25 C17 1.9906 0.0267 7.2832 C.2 1 noname 0.0208 26 C18 -0.4821 -0.2654 7.3421 C.2 1 noname -0.0165 27 N7 1.8911 0.6007 8.5271 N.2 1 noname -0.2601 28 C19 -0.5536 0.3361 8.6362 C.2 1 noname -0.0276 29 C20 0.6804 0.7613 9.1991 C.2 1 noname 0.0290 30 N8 0.6800 1.3330 10.4110 N.3 1 noname -0.1181 31 H1 -1.2966 -1.7306 -2.3500 H 1 noname 0.0582 32 H2 -1.8970 -3.5204 -2.3311 H 1 noname 0.0582 33 H3 0.8805 -5.0574 -2.3250 H 1 noname 0.0580 34 H4 1.8290 -3.6437 -1.5087 H 1 noname 0.0580 35 H5 -2.1950 -3.2479 0.0075 H 1 noname 0.0493 36 H6 -0.4850 -5.2968 -0.4811 H 1 noname 0.0459 37 H7 1.1554 -4.8381 0.3330 H 1 noname 0.0459 38 H8 -1.5881 -1.0149 0.9481 H 1 noname 0.0247 39 H9 -0.7435 -0.6067 -0.5646 H 1 noname 0.0247 40 H10 -2.5088 -0.8352 -0.5646 H 1 noname 0.0247 41 H11 -1.2258 -1.4492 5.0530 H 1 noname 0.1559 42 H12 3.4402 -0.5924 1.0488 H 1 noname 0.0492 43 H13 4.9819 -3.4424 3.0567 H 1 noname 0.0459 44 H14 3.2831 -4.1869 2.7044 H 1 noname 0.0459 45 H15 5.5154 -0.8433 0.0020 H 1 noname 0.0582 46 H16 6.2853 -1.5405 1.5786 H 1 noname 0.0582 47 H17 4.4409 -0.4794 3.7520 H 1 noname 0.0247 48 H18 5.6864 0.1754 2.6620 H 1 noname 0.0247 49 H19 4.0484 0.8719 2.6620 H 1 noname 0.0247 50 H20 5.2251 -4.7401 1.0556 H 1 noname 0.0580 51 H21 3.6544 -3.9500 0.3679 H 1 noname 0.0580 52 H22 2.9711 -0.0665 6.8163 H 1 noname 0.0847 53 H23 -1.4017 -0.6079 6.8677 H 1 noname 0.0631 54 H24 -1.4980 0.4636 9.1653 H 1 noname 0.0656 55 H25 1.5545 1.5485 10.8681 H 1 noname 0.1257 56 H26 -0.1949 1.5485 10.8674 H 1 noname 0.1257 @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 29 2 33 28 29 1 34 29 30 1 35 2 31 1 36 2 32 1 37 3 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 7 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 30 55 1 60 30 56 1 @SUBSTRUCTURE 1 noname 1