@MOLECULE 174559 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 4.9574 3.5330 -0.9771 O.3 1 noname -0.3783 2 C1 3.8601 3.8080 -0.0611 C.3 1 noname 0.0625 3 C2 4.6263 2.8033 -2.2014 C.3 1 noname 0.0600 4 C3 3.1335 2.4864 0.3473 C.3 1 noname 0.0380 5 C4 3.5888 1.6568 -2.0017 C.3 1 noname 0.0299 6 N1 3.4955 1.3916 -0.5820 N.3 1 noname -0.0528 7 C5 3.4264 2.3185 1.8568 C.3 1 noname -0.0468 8 C6 3.8204 0.1189 -0.2016 C.2 1 noname 0.0954 9 N2 4.9516 -0.5041 -0.6367 N.2 1 noname -0.2298 10 N3 3.0030 -0.5554 0.6393 N.2 1 noname -0.2365 11 C7 5.3008 -1.7301 -0.1781 C.2 1 noname 0.0530 12 C8 3.2479 -1.8040 1.0939 C.2 1 noname 0.0575 13 N4 6.4588 -2.3034 -0.5783 N.2 1 noname -0.1961 14 C9 4.4675 -2.4310 0.7421 C.2 1 noname -0.0055 15 N5 2.2796 -2.3048 1.9187 N.3 1 noname -0.0852 16 C10 6.8916 -3.5193 -0.1218 C.2 1 noname 0.0328 17 C11 4.8935 -3.6897 1.2501 C.2 1 noname -0.0116 18 C12 2.3485 -2.2689 3.3946 C.3 1 noname 0.0365 19 C13 1.0954 -2.7964 1.2485 C.3 1 noname 0.0284 20 C14 8.0421 -3.9822 -0.7950 C.2 1 noname 0.0397 21 C15 6.1237 -4.2599 0.8218 C.2 1 noname -0.0027 22 C16 0.9534 -1.9737 4.0449 C.3 1 noname 0.0625 23 C17 3.3620 -1.2955 4.0298 C.3 1 noname -0.0469 24 C18 -0.1566 -2.0445 1.7795 C.3 1 noname 0.0599 25 C19 9.1759 -3.2084 -1.0468 C.2 1 noname 0.0766 26 C20 8.1084 -5.1623 -1.5371 C.2 1 noname 0.0217 27 O2 -0.0678 -1.4817 3.1286 O.3 1 noname -0.3783 28 O3 9.8035 -3.8003 -2.0865 O.3 1 noname -0.3494 29 C21 9.5972 -2.0062 -0.3334 C.3 1 noname 0.0908 30 C22 9.1815 -4.9678 -2.4005 C.2 1 noname 0.0480 31 O4 9.6598 -0.9152 -1.2401 O.3 1 noname -0.3894 32 H1 4.3297 4.2186 0.8327 H 1 noname 0.0582 33 H2 3.1549 4.4116 -0.6326 H 1 noname 0.0582 34 H3 4.1577 3.5478 -2.8450 H 1 noname 0.0580 35 H4 5.5635 2.3352 -2.5024 H 1 noname 0.0580 36 H5 2.0528 2.4404 0.2130 H 1 noname 0.0493 37 H6 2.6078 2.0250 -2.3021 H 1 noname 0.0459 38 H7 3.9905 0.7480 -2.4498 H 1 noname 0.0459 39 H8 3.4740 1.2575 2.1018 H 1 noname 0.0247 40 H9 4.3796 2.7899 2.0965 H 1 noname 0.0247 41 H10 2.6322 2.7899 2.4357 H 1 noname 0.0247 42 H11 4.2733 -4.2207 1.9723 H 1 noname 0.0632 43 H12 2.7186 -3.2820 3.5513 H 1 noname 0.0492 44 H13 1.2250 -2.5335 0.1986 H 1 noname 0.0459 45 H14 1.0084 -3.8426 1.5416 H 1 noname 0.0459 46 H15 6.4636 -5.2238 1.2006 H 1 noname 0.0645 47 H16 0.5581 -2.9272 4.3952 H 1 noname 0.0582 48 H17 1.0975 -1.1525 4.7470 H 1 noname 0.0582 49 H18 3.2955 -1.3594 5.1159 H 1 noname 0.0247 50 H19 4.3699 -1.5616 3.7112 H 1 noname 0.0247 51 H20 3.1371 -0.2777 3.7112 H 1 noname 0.0247 52 H21 -0.2858 -1.1720 1.1390 H 1 noname 0.0580 53 H22 -0.9512 -2.7866 1.8563 H 1 noname 0.0580 54 H23 7.4659 -6.0394 -1.4597 H 1 noname 0.0651 55 H24 8.8124 -1.7638 0.3832 H 1 noname 0.0636 56 H25 10.6170 -2.1759 0.0119 H 1 noname 0.0636 57 H26 9.4904 -5.6337 -3.2062 H 1 noname 0.0900 58 H27 9.7070 -0.0923 -0.7479 H 1 noname 0.2106 @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 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 2 34 28 30 1 35 29 31 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 7 40 1 45 7 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 26 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1