@MOLECULE 35599 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.6390 -3.0879 4.6274 O.2 1 noname -0.2932 2 C1 1.6554 -1.8875 4.2791 C.2 1 noname 0.0238 3 N1 1.8069 -1.5583 2.8444 N.3 1 noname -0.0664 4 C2 1.5227 -0.8388 5.3130 C.2 1 noname 0.0227 5 C3 2.4985 -2.6491 2.1163 C.3 1 noname 0.0079 6 C4 0.5005 -1.2035 2.1719 C.3 1 noname 0.0079 7 C5 1.4074 -1.1853 6.6750 C.2 1 noname 0.0379 8 C6 1.4723 0.5553 4.9865 C.2 1 noname 0.0006 9 C7 3.0101 -2.0922 0.7558 C.3 1 noname -0.0190 10 C8 0.5339 -1.0031 0.6258 C.3 1 noname -0.0190 11 N2 1.2241 -0.1774 7.6067 N.2 1 noname -0.2406 12 C9 1.2698 1.5938 5.9210 C.2 1 noname -0.0120 13 C10 1.9508 -1.2151 -0.0135 C.3 1 noname 0.0498 14 C11 1.1394 1.1587 7.2658 C.2 1 noname 0.0106 15 N3 2.5313 -0.0039 -0.5199 N.3 1 noname 0.0477 16 N4 2.5619 1.1860 0.0143 N.2 1 noname -0.2883 17 C12 3.1680 0.0479 -1.7006 C.2 1 noname 0.1132 18 C13 3.2155 2.0749 -0.7758 C.2 1 noname 0.0336 19 N5 3.4193 -0.9353 -2.5915 N.2 1 noname -0.2417 20 C14 3.6186 1.3436 -1.8860 C.2 1 noname -0.0156 21 C15 4.1442 -0.6918 -3.7256 C.2 1 noname 0.0747 22 C16 4.3699 1.6239 -3.0487 C.2 1 noname 0.0578 23 N6 4.5820 0.5902 -3.9077 N.2 1 noname -0.2573 24 C17 4.4664 -1.7279 -4.6540 C.2 1 noname -0.0098 25 N7 4.9710 2.8025 -3.3311 N.3 1 noname -0.0868 26 C18 5.2721 -1.3988 -5.8053 C.2 1 noname 0.0068 27 C19 4.0259 -3.0907 -4.4596 C.2 1 noname -0.0326 28 C20 4.2427 3.8465 -4.0290 C.3 1 noname 0.0281 29 C21 6.3960 2.8676 -3.0875 C.3 1 noname 0.0281 30 C22 5.6381 -2.3977 -6.7529 C.2 1 noname 0.0107 31 C23 4.3826 -4.1071 -5.3998 C.2 1 noname -0.0396 32 C24 5.1217 4.4782 -5.1596 C.3 1 noname 0.0599 33 C25 7.1192 3.1668 -4.4392 C.3 1 noname 0.0599 34 O2 6.3917 -2.0916 -7.8304 O.3 1 noname -0.2851 35 C26 5.1828 -3.7342 -6.5277 C.2 1 noname -0.0150 36 O3 6.2242 3.5933 -5.5198 O.3 1 noname -0.3786 37 H1 3.3694 -2.9099 2.7177 H 1 noname 0.0436 38 H2 1.7383 -3.4007 1.9036 H 1 noname 0.0436 39 H3 -0.1397 -2.0685 2.3452 H 1 noname 0.0436 40 H4 0.2320 -0.2339 2.5911 H 1 noname 0.0436 41 H5 1.4594 -2.2229 7.0047 H 1 noname 0.0847 42 H6 1.5979 0.8493 3.9445 H 1 noname 0.0631 43 H7 3.8331 -1.4222 1.0043 H 1 noname 0.0299 44 H8 3.1891 -2.9666 0.1300 H 1 noname 0.0299 45 H9 -0.1008 -1.7872 0.2130 H 1 noname 0.0299 46 H10 0.2841 0.0446 0.4588 H 1 noname 0.0299 47 H11 1.2184 2.6427 5.6290 H 1 noname 0.0639 48 H12 1.7252 -1.7673 -0.9258 H 1 noname 0.0528 49 H13 0.9677 1.8776 8.0669 H 1 noname 0.0839 50 H14 3.3789 3.1321 -0.5670 H 1 noname 0.0865 51 H15 5.6112 -0.3749 -5.9624 H 1 noname 0.0657 52 H16 3.4179 -3.3548 -3.5944 H 1 noname 0.0630 53 H17 3.4032 3.3388 -4.5039 H 1 noname 0.0459 54 H18 4.0606 4.6163 -3.2791 H 1 noname 0.0459 55 H19 6.5426 3.7214 -2.4259 H 1 noname 0.0459 56 H20 6.6843 1.8687 -2.7602 H 1 noname 0.0459 57 H21 4.0539 -5.1370 -5.2606 H 1 noname 0.0623 58 H22 4.5071 4.5483 -6.0571 H 1 noname 0.0580 59 H23 5.5944 5.3717 -4.7517 H 1 noname 0.0580 60 H24 7.7695 4.0248 -4.2686 H 1 noname 0.0580 61 H25 7.5407 2.2246 -4.7895 H 1 noname 0.0580 62 H26 6.6879 -2.9006 -8.2540 H 1 noname 0.2181 63 H27 5.4583 -4.5039 -7.2487 H 1 noname 0.0650 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 1 38 30 35 2 39 31 35 1 40 32 36 1 41 33 36 1 42 5 37 1 43 5 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 9 44 1 50 10 45 1 51 10 46 1 52 12 47 1 53 13 48 1 54 14 49 1 55 18 50 1 56 26 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 35 63 1 @SUBSTRUCTURE 1 noname 1