@MOLECULE DB07432 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7603 -4.4741 -0.6045 O.2 1 noname -0.2166 2 C1 -1.9902 -4.9361 0.5340 C.2 1 noname 0.1754 3 O2 -2.8353 -4.3725 1.4904 O.3 1 noname -0.0683 4 N1 -1.4426 -6.1120 1.0715 N.3 1 noname -0.1054 5 N2 -3.2379 -3.3964 0.7936 N.2 1 noname -0.1190 6 C2 -0.4009 -6.7723 0.5274 C.2 1 noname -0.0205 7 C3 -4.2016 -2.6458 1.1745 C.2 1 noname 0.0945 8 C4 0.6784 -6.1350 -0.1833 C.2 1 noname -0.0318 9 C5 -0.4853 -8.1906 0.6709 C.2 1 noname -0.0318 10 O3 -4.7912 -2.9446 2.3616 O.3 1 noname -0.2278 11 C6 -4.6436 -1.5380 0.3036 C.3 1 noname 0.1096 12 C7 1.6707 -6.9494 -0.8124 C.2 1 noname -0.0534 13 C8 0.5021 -9.0087 0.0412 C.2 1 noname -0.0534 14 C9 -4.9420 -1.7939 3.2317 C.3 1 noname 0.1172 15 N3 -5.1082 -2.0596 -0.9212 N.3 1 noname -0.0708 16 C10 -5.7778 -0.7059 0.9781 C.3 1 noname 0.1061 17 C11 1.5518 -8.3668 -0.6947 C.2 1 noname -0.0580 18 C12 -5.6575 -0.5868 2.5358 C.3 1 noname 0.1109 19 C13 -3.5666 -1.3506 3.7342 C.3 1 noname 0.0727 20 C14 -4.5184 -1.6999 -2.0694 C.2 1 noname 0.0410 21 O4 -5.8164 0.5930 0.4056 O.3 1 noname -0.3880 22 O5 -6.9497 -0.4141 3.0985 O.3 1 noname -0.3874 23 O6 -2.9612 -2.4134 4.4556 O.3 1 noname -0.3934 24 O7 -4.9302 -2.1623 -3.1552 O.2 1 noname -0.2960 25 C15 -3.3948 -0.7678 -2.0522 C.3 1 noname 0.0209 26 C16 -2.1625 -1.4432 -2.6574 C.3 1 noname -0.0479 27 C17 -0.9850 -0.4665 -2.6393 C.3 1 noname -0.0649 28 H1 -1.8278 -6.5138 1.9143 H 1 noname 0.1396 29 H2 0.7434 -5.0486 -0.2444 H 1 noname 0.0639 30 H3 -1.2902 -8.6413 1.2516 H 1 noname 0.0639 31 H4 -3.7687 -0.9348 0.0612 H 1 noname 0.0588 32 H5 2.4957 -6.5018 -1.3667 H 1 noname 0.0623 33 H6 0.4558 -10.0949 0.1201 H 1 noname 0.0623 34 H7 -5.5612 -2.1752 4.0437 H 1 noname 0.0662 35 H8 -5.8819 -2.7063 -0.9774 H 1 noname 0.1319 36 H9 -6.7347 -1.1670 0.7335 H 1 noname 0.0650 37 H10 2.2977 -8.9883 -1.1901 H 1 noname 0.0622 38 H11 -5.1070 0.3238 2.7718 H 1 noname 0.0657 39 H12 -2.9270 -1.1865 2.8669 H 1 noname 0.0592 40 H13 -3.7139 -0.5523 4.4615 H 1 noname 0.0592 41 H14 -5.8359 1.2505 1.1049 H 1 noname 0.2106 42 H15 -6.8853 -0.4227 4.0563 H 1 noname 0.2106 43 H16 -3.0523 -2.2533 5.3978 H 1 noname 0.2101 44 H17 -3.6767 0.0538 -2.7107 H 1 noname 0.0361 45 H18 -3.1814 -0.5749 -1.0008 H 1 noname 0.0361 46 H19 -1.8980 -2.2672 -1.9947 H 1 noname 0.0268 47 H20 -2.3933 -1.6386 -3.7046 H 1 noname 0.0268 48 H21 -0.7147 -0.2423 -1.6074 H 1 noname 0.0230 49 H22 -0.1325 -0.9156 -3.1488 H 1 noname 0.0230 50 H23 -1.2689 0.4543 -3.1488 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 1 15 11 16 1 16 12 17 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 16 18 1 23 18 22 1 24 19 23 1 25 20 24 2 26 20 25 1 27 25 26 1 28 26 27 1 29 4 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 21 41 1 43 22 42 1 44 23 43 1 45 25 44 1 46 25 45 1 47 26 46 1 48 26 47 1 49 27 48 1 50 27 49 1 51 27 50 1 @SUBSTRUCTURE 1 noname 1