@MOLECULE 76968585 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -5.6460 -0.7496 3.3459 O.2 1 noname -0.2931 2 O2 -3.3928 -1.3125 6.7628 O.3 1 noname -0.2671 3 N1 -3.2638 -5.5213 2.9563 N.3 1 noname -0.2954 4 N2 -3.9430 -2.0710 4.0014 N.3 1 noname -0.0744 5 N3 -3.9191 3.8796 5.0566 N.2 1 noname -0.2422 6 N4 -2.9564 3.5500 6.9866 N.2 1 noname -0.2605 7 N5 -3.3240 4.4105 6.0852 N.3 1 noname 0.0385 8 C1 -3.1677 -4.2824 3.7300 C.3 1 noname 0.0230 9 C2 -1.7123 -3.8630 3.3814 C.3 1 noname -0.0350 10 C3 -0.9111 -5.1528 3.5024 C.3 1 noname -0.0388 11 C4 -1.9532 -6.1941 3.1049 C.3 1 noname -0.0011 12 C5 -4.2411 -3.2425 3.2665 C.3 1 noname 0.0187 13 C6 -4.3691 -6.3663 3.4422 C.3 1 noname 0.0164 14 C7 -4.5613 -7.5503 2.6702 C.2 1 noname -0.0860 15 C8 -4.6438 -0.9042 4.0827 C.2 1 noname 0.0259 16 C9 -4.2005 0.1680 4.9488 C.2 1 noname 0.0403 17 C10 -5.4839 -8.4342 3.0168 C.2 1 noname -0.0934 18 C11 -3.5520 -0.0537 6.2260 C.2 1 noname 0.0580 19 C12 -4.4028 1.4982 4.5035 C.2 1 noname 0.0497 20 C13 -3.9312 2.5618 5.2771 C.2 1 noname 0.0486 21 C14 -3.1508 1.0564 7.0120 C.2 1 noname 0.0475 22 C15 -3.3152 2.3544 6.5082 C.2 1 noname 0.0580 23 C16 -2.0931 -1.8732 6.5822 C.3 1 noname 0.0423 24 H1 -3.2376 -4.4526 4.8360 H 1 noname 0.0480 25 H2 -1.6736 -3.5065 2.3521 H 1 noname 0.0283 26 H3 -1.3345 -3.0666 4.0227 H 1 noname 0.0283 27 H4 -0.6233 -5.3054 4.5426 H 1 noname 0.0280 28 H5 -0.0137 -5.1717 2.8841 H 1 noname 0.0280 29 H6 -2.0214 -6.9549 3.8824 H 1 noname 0.0430 30 H7 -1.7230 -6.6932 2.1637 H 1 noname 0.0430 31 H8 -5.2343 -3.5995 3.5389 H 1 noname 0.0449 32 H9 -4.2393 -3.0343 2.1965 H 1 noname 0.0449 33 H10 -5.2919 -5.7863 3.4537 H 1 noname 0.0474 34 H11 -4.2184 -6.6568 4.4819 H 1 noname 0.0474 35 H12 -3.1117 -2.0776 4.4961 H 1 noname 0.1313 36 H13 -3.9609 -7.7156 1.8958 H 1 noname 0.0583 37 H14 -5.5629 -9.2592 2.4828 H 1 noname 0.0535 38 H15 -6.0893 -8.2990 3.7988 H 1 noname 0.0535 39 H16 -4.8646 1.6958 3.6100 H 1 noname 0.0655 40 H17 -2.7221 0.9296 7.9429 H 1 noname 0.0674 41 H18 -3.1566 5.3592 6.1727 H 1 noname 0.1989 42 H19 -2.0586 -2.8638 7.0357 H 1 noname 0.0535 43 H20 -1.8768 -1.9535 5.5169 H 1 noname 0.0535 44 H21 -1.3511 -1.2307 7.0562 H 1 noname 0.0535 @BOND 1 1 15 2 2 2 18 1 3 2 23 1 4 3 8 1 5 3 11 1 6 3 13 1 7 4 12 1 8 4 15 1 9 4 35 1 10 5 7 1 11 5 20 2 12 6 7 1 13 6 22 2 14 7 41 1 15 8 9 1 16 8 12 1 17 8 24 1 18 9 10 1 19 9 25 1 20 9 26 1 21 10 11 1 22 10 27 1 23 10 28 1 24 11 29 1 25 11 30 1 26 12 31 1 27 12 32 1 28 13 14 1 29 13 33 1 30 13 34 1 31 14 17 2 32 14 36 1 33 15 16 1 34 16 18 1 35 16 19 2 36 17 37 1 37 17 38 1 38 18 21 2 39 19 20 1 40 19 39 1 41 20 22 1 42 21 22 1 43 21 40 1 44 23 42 1 45 23 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1