@MOLECULE 76972681 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 6.1399 -0.1337 1.8428 O.3 1 noname -0.2753 2 O2 -2.2216 1.1451 -0.0656 O.3 1 noname -0.1792 3 O3 2.1973 -0.5473 -3.3270 O.2 1 noname -0.2753 4 N1 3.1247 0.1432 -1.2854 N.3 1 noname -0.1251 5 N2 -0.1616 0.1295 0.3926 N.2 1 noname -0.2121 6 C1 4.2881 0.3837 -0.3773 C.3 1 noname 0.0385 7 C2 5.7979 0.1069 -0.5813 C.2 1 noname -0.0186 8 C3 1.8229 0.5429 -0.9321 C.2 1 noname 0.0042 9 C4 6.6298 -0.2013 0.5559 C.2 1 noname 0.0080 10 C5 6.4824 0.1739 -1.8233 C.2 1 noname -0.0433 11 C6 3.1264 -0.5951 -2.4821 C.2 1 noname 0.1331 12 C7 1.0123 1.3600 -1.7702 C.2 1 noname -0.0041 13 C8 8.0192 -0.4563 0.4152 C.2 1 noname -0.0288 14 C9 1.1696 -0.0407 0.1816 C.2 1 noname 0.0318 15 C10 7.8137 -0.3125 -1.9790 C.2 1 noname -0.0705 16 C11 8.6006 -0.5981 -0.8396 C.2 1 noname -0.0516 17 C12 -0.3764 1.4674 -1.5690 C.2 1 noname 0.0181 18 C13 4.1325 -1.5784 -2.9078 C.3 1 noname 0.0101 19 C14 -0.9411 0.8640 -0.4337 C.2 1 noname 0.0605 20 C15 -2.3596 2.3593 0.5920 C.2 1 noname 0.0048 21 C16 5.8069 -1.4308 2.3645 C.3 1 noname 0.0423 22 C17 -3.6854 2.7663 0.8502 C.2 1 noname -0.0215 23 C18 -1.3064 3.2235 1.0174 C.2 1 noname -0.0215 24 C19 -3.9562 3.9898 1.4951 C.2 1 noname -0.0499 25 C20 -1.5746 4.4478 1.6484 C.2 1 noname -0.0499 26 C21 -2.9024 4.8336 1.8902 C.2 1 noname -0.0661 27 H1 4.0021 -0.1782 0.5210 H 1 noname 0.0491 28 H2 4.2455 1.4333 -0.0453 H 1 noname 0.0491 29 H3 5.9915 0.5442 -2.6477 H 1 noname 0.0626 30 H4 1.4206 1.8312 -2.5752 H 1 noname 0.0641 31 H5 8.6142 -0.5861 1.2416 H 1 noname 0.0650 32 H6 1.6626 -0.6397 0.8412 H 1 noname 0.0857 33 H7 8.2229 -0.4889 -2.9006 H 1 noname 0.0622 34 H8 9.5944 -0.8502 -0.9491 H 1 noname 0.0623 35 H9 -0.9571 2.0062 -2.2122 H 1 noname 0.0668 36 H10 4.8205 -1.8390 -2.0969 H 1 noname 0.0324 37 H11 3.6324 -2.4792 -3.2635 H 1 noname 0.0324 38 H12 4.6593 -1.1871 -3.7781 H 1 noname 0.0324 39 H13 5.4254 -1.3268 3.3803 H 1 noname 0.0535 40 H14 5.0448 -1.8907 1.7354 H 1 noname 0.0535 41 H15 6.6980 -2.0585 2.3736 H 1 noname 0.0535 42 H16 -4.4671 2.1697 0.5676 H 1 noname 0.0650 43 H17 -0.3249 2.9781 0.8706 H 1 noname 0.0650 44 H18 -4.9216 4.2651 1.6764 H 1 noname 0.0623 45 H19 -0.7991 5.0517 1.9285 H 1 noname 0.0623 46 H20 -3.0953 5.7229 2.3499 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 21 1 3 2 19 1 4 2 20 1 5 3 11 2 6 4 6 1 7 4 8 1 8 4 11 1 9 5 14 1 10 5 19 2 11 6 7 1 12 6 27 1 13 6 28 1 14 7 9 1 15 7 10 2 16 8 12 1 17 8 14 2 18 9 13 2 19 10 15 1 20 10 29 1 21 11 18 1 22 12 17 2 23 12 30 1 24 13 16 1 25 13 31 1 26 14 32 1 27 15 16 2 28 15 33 1 29 16 34 1 30 17 19 1 31 17 35 1 32 18 36 1 33 18 37 1 34 18 38 1 35 20 22 2 36 20 23 1 37 21 39 1 38 21 40 1 39 21 41 1 40 22 24 1 41 22 42 1 42 23 25 2 43 23 43 1 44 24 26 2 45 24 44 1 46 25 26 1 47 25 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1