@MOLECULE 92278565 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.6763 -0.3349 -1.2763 O.3 1 noname -0.2628 2 O2 2.8043 -0.8653 -3.9852 O.3 1 noname -0.2630 3 O3 5.0967 -0.1866 0.8368 O.3 1 noname -0.3902 4 O4 4.2262 2.0026 -5.7335 O.3 1 noname -0.3892 5 N1 1.5030 2.7913 -5.6225 N.3 1 noname -0.3118 6 C1 3.7598 -2.2007 0.6652 C.3 1 noname 0.0359 7 C2 3.7856 -0.6954 1.0160 C.3 1 noname 0.0821 8 C3 3.8415 -2.4817 -0.7991 C.2 1 noname -0.0173 9 C4 3.2910 -1.5167 -1.7057 C.2 1 noname 0.0220 10 C5 2.7870 0.0737 0.1155 C.3 1 noname 0.0798 11 C6 3.2210 1.0754 -5.3511 C.3 1 noname 0.0904 12 C7 2.0654 1.8229 -4.6827 C.3 1 noname 0.0239 13 C8 3.3236 -1.7596 -3.1173 C.2 1 noname 0.0242 14 C9 3.8096 0.0619 -4.3676 C.3 1 noname 0.0807 15 C10 0.3988 3.5056 -4.9838 C.3 1 noname 0.0012 16 C11 4.4258 -3.7029 -1.2566 C.2 1 noname -0.0652 17 C12 3.9183 -2.9693 -3.5831 C.2 1 noname -0.0291 18 C13 4.4524 -3.9300 -2.6627 C.2 1 noname -0.0643 19 C14 -0.1898 4.5191 -5.9674 C.3 1 noname -0.0500 20 C15 0.9148 4.2386 -3.7439 C.3 1 noname -0.0500 21 H1 2.8554 -2.6532 1.0721 H 1 noname 0.0344 22 H2 4.5462 -2.7430 1.1903 H 1 noname 0.0344 23 H3 3.5384 -0.5589 2.0746 H 1 noname 0.0628 24 H4 1.7994 0.0634 0.5768 H 1 noname 0.0599 25 H5 3.0543 1.1302 0.1384 H 1 noname 0.0599 26 H6 2.8534 0.5532 -6.2344 H 1 noname 0.0638 27 H7 1.2938 1.1111 -4.3892 H 1 noname 0.0455 28 H8 2.4330 2.3451 -3.7994 H 1 noname 0.0455 29 H9 4.6328 -0.4706 -4.8437 H 1 noname 0.0599 30 H10 4.1772 0.5841 -3.4842 H 1 noname 0.0599 31 H11 -0.3729 2.7938 -4.6903 H 1 noname 0.0459 32 H12 1.1583 2.3017 -6.4507 H 1 noname 0.1225 33 H13 4.8087 -4.3851 -0.6021 H 1 noname 0.0626 34 H14 3.9641 -3.1536 -4.5852 H 1 noname 0.0651 35 H15 4.8596 -4.7935 -3.0219 H 1 noname 0.0623 36 H16 0.0915 4.7711 -3.2678 H 1 noname 0.0246 37 H17 1.3341 3.5165 -3.0432 H 1 noname 0.0246 38 H18 -1.0131 5.0516 -5.4912 H 1 noname 0.0246 39 H19 -0.5574 3.9969 -6.8507 H 1 noname 0.0246 40 H20 0.5818 5.2308 -6.2609 H 1 noname 0.0246 41 H21 1.6864 4.9503 -4.0375 H 1 noname 0.0246 42 H22 5.7169 -0.6680 1.4234 H 1 noname 0.2105 43 H23 4.9664 1.5238 -6.1616 H 1 noname 0.2106 @BOND 1 1 9 1 2 1 10 1 3 2 13 1 4 2 14 1 5 7 3 1 6 3 42 1 7 11 4 1 8 4 43 1 9 5 12 1 10 5 15 1 11 5 32 1 12 6 7 1 13 6 8 1 14 6 21 1 15 6 22 1 16 7 10 1 17 7 23 1 18 8 9 2 19 8 16 1 20 9 13 1 21 10 24 1 22 10 25 1 23 11 12 1 24 11 14 1 25 11 26 1 26 12 27 1 27 12 28 1 28 13 17 2 29 14 29 1 30 14 30 1 31 15 19 1 32 15 20 1 33 15 31 1 34 16 18 2 35 16 33 1 36 17 18 1 37 17 34 1 38 18 35 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 36 1 43 20 37 1 44 20 41 1 @SUBSTRUCTURE 1 noname 1