@MOLECULE 178222 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 6.9748 1.3224 -3.5067 O.2 1 noname -0.2883 2 C1 6.3761 2.3460 -3.9021 C.2 1 noname 0.0385 3 N1 6.8795 3.1868 -5.0123 N.3 1 noname -0.0603 4 C2 5.1185 2.8090 -3.3022 C.2 1 noname 0.0420 5 C3 6.1051 2.9421 -6.2487 C.3 1 noname 0.0354 6 C4 7.9512 4.0968 -4.9055 C.3 1 noname 0.0155 7 C5 3.9450 3.2319 -3.9971 C.2 1 noname 0.1075 8 C6 5.1187 2.7515 -1.9015 C.2 1 noname 0.0738 9 C7 4.7611 3.7105 -6.2274 C.3 1 noname 0.0843 10 C8 7.4153 5.4699 -4.4950 C.3 1 noname 0.0467 11 O2 3.7869 3.0690 -5.3668 O.3 1 noname -0.2253 12 N2 2.8866 3.7150 -3.2560 N.2 1 noname -0.2069 13 N3 4.0220 3.1950 -1.2600 N.2 1 noname -0.2357 14 C9 6.2116 2.2545 -1.2009 C.2 1 noname -0.0278 15 C10 4.2035 3.8023 -7.6492 C.3 1 noname -0.0342 16 C11 5.0450 5.0898 -5.6292 C.3 1 noname -0.0342 17 C12 8.5250 6.4122 -4.3843 C.2 1 noname 0.1354 18 C13 2.9151 3.7169 -1.8796 C.2 1 noname 0.1040 19 C14 6.1845 2.2091 0.1880 C.2 1 noname -0.0201 20 C15 7.3315 1.8029 -1.8894 C.2 1 noname -0.0201 21 O3 8.3070 7.5989 -4.0579 O.2 1 noname -0.2555 22 O4 9.7866 6.0018 -4.6345 O.3 1 noname -0.2186 23 N4 1.8848 4.2146 -1.1064 N.3 1 noname -0.0527 24 C16 7.2774 1.7121 0.8886 C.2 1 noname -0.0253 25 C17 8.4243 1.3059 -1.1889 C.2 1 noname -0.0253 26 C18 1.1198 5.3946 -1.5397 C.3 1 noname 0.0325 27 C19 1.6170 3.5107 0.1550 C.3 1 noname 0.0325 28 C20 8.3973 1.2605 0.2001 C.2 1 noname -0.0065 29 C21 0.4072 6.1037 -0.3259 C.3 1 noname 0.0713 30 C22 0.9031 4.4319 1.1952 C.3 1 noname 0.0713 31 N5 9.4508 0.7814 0.8755 N.3 1 noname -0.1350 32 O5 1.1720 5.8198 0.8728 O.3 1 noname -0.3721 33 C23 -0.9577 5.4740 0.0202 C.3 1 noname -0.0229 34 C24 -0.6218 4.3539 1.0289 C.3 1 noname -0.0229 35 C25 10.2280 -0.1607 0.3241 C.2 1 noname 0.0382 36 O6 11.2108 -0.6076 0.9540 O.2 1 noname -0.2747 37 N6 9.9517 -0.6237 -0.9027 N.3 1 noname -0.0587 38 C26 10.7695 -1.6150 -1.4829 C.3 1 noname 0.0011 39 C27 10.2387 -1.9635 -2.8749 C.3 1 noname -0.0521 40 H1 6.7040 3.3614 -7.0572 H 1 noname 0.0465 41 H2 5.8689 1.8781 -6.2406 H 1 noname 0.0465 42 H3 8.5718 3.7177 -4.0935 H 1 noname 0.0441 43 H4 8.3612 4.1792 -5.9120 H 1 noname 0.0441 44 H5 6.7908 5.8365 -5.3096 H 1 noname 0.0386 45 H6 7.0014 5.3751 -3.4911 H 1 noname 0.0386 46 H7 4.0486 2.7983 -8.0442 H 1 noname 0.0260 47 H8 3.2538 4.3370 -7.6332 H 1 noname 0.0260 48 H9 4.9109 4.3370 -8.2831 H 1 noname 0.0260 49 H10 5.0315 5.0238 -4.5413 H 1 noname 0.0260 50 H11 6.0247 5.4346 -5.9601 H 1 noname 0.0260 51 H12 4.2813 5.7936 -5.9601 H 1 noname 0.0260 52 H13 5.3063 2.5632 0.7279 H 1 noname 0.0630 53 H14 7.3527 1.8385 -2.9786 H 1 noname 0.0630 54 H15 10.2451 5.8526 -3.8044 H 1 noname 0.2213 55 H16 7.2562 1.6765 1.9778 H 1 noname 0.0639 56 H17 9.3025 0.9518 -1.7287 H 1 noname 0.0639 57 H18 1.8650 6.0862 -1.9328 H 1 noname 0.0462 58 H19 0.3414 5.0024 -2.1942 H 1 noname 0.0462 59 H20 0.9205 2.7140 -0.1062 H 1 noname 0.0462 60 H21 2.5996 3.2653 0.5579 H 1 noname 0.0462 61 H22 0.3333 7.1692 -0.5431 H 1 noname 0.0616 62 H23 1.2574 4.1779 2.1943 H 1 noname 0.0616 63 H24 9.6592 1.1304 1.8001 H 1 noname 0.1384 64 H25 -1.5494 6.2266 0.5414 H 1 noname 0.0294 65 H26 -1.3468 5.0044 -0.8833 H 1 noname 0.0294 66 H27 -0.8564 3.3985 0.5594 H 1 noname 0.0294 67 H28 -1.0742 4.6169 1.9850 H 1 noname 0.0294 68 H29 9.1488 -0.2360 -1.3771 H 1 noname 0.1323 69 H30 11.7483 -1.1497 -1.5991 H 1 noname 0.0430 70 H31 10.6552 -2.4923 -0.8462 H 1 noname 0.0430 71 H32 10.1961 -3.0469 -2.9867 H 1 noname 0.0243 72 H33 9.2394 -1.5460 -2.9977 H 1 noname 0.0243 73 H34 10.9025 -1.5460 -3.6319 H 1 noname 0.0243 @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 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 10 17 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 17 21 2 23 17 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 23 26 1 28 23 27 1 29 24 28 2 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 29 33 1 36 30 34 1 37 30 32 1 38 31 35 1 39 33 34 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 10 44 1 49 10 45 1 50 15 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 16 51 1 56 19 52 1 57 20 53 1 58 22 54 1 59 24 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1