@MOLECULE DB07237 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 2.4908 -4.9709 4.2895 S.3 1 noname -0.2275 2 C1 1.3704 -6.2015 3.6714 C.2 1 noname 0.0202 3 C2 1.6663 -3.4531 3.9415 C.2 1 noname 0.0128 4 C3 0.2774 -5.4282 3.1977 C.2 1 noname -0.0084 5 C4 0.5146 -4.0120 3.3500 C.2 1 noname -0.0148 6 C5 -0.9751 -5.9944 2.6688 C.2 1 noname -0.0215 7 C6 -2.1454 -5.1502 2.5195 C.2 1 noname -0.0320 8 C7 -1.1245 -7.3939 2.3036 C.2 1 noname -0.0320 9 C8 -3.3701 -5.6269 1.9782 C.2 1 noname -0.0143 10 C9 -2.3438 -7.9027 1.7510 C.2 1 noname -0.0143 11 C10 -3.4390 -6.9914 1.5517 C.2 1 noname -0.0140 12 C11 -4.6809 -7.4674 0.8652 C.2 1 noname 0.0575 13 O1 -5.2487 -8.4936 1.2979 O.2 1 noname -0.2978 14 C12 -5.2745 -6.7621 -0.3242 C.2 1 noname -0.0282 15 C13 -6.5070 -7.3093 -0.8076 C.2 1 noname -0.0081 16 C14 -4.7084 -5.5681 -0.8908 C.2 1 noname -0.0081 17 C15 -7.2448 -6.5934 -1.7923 C.2 1 noname -0.0166 18 C16 -5.4383 -4.8409 -1.8685 C.2 1 noname -0.0166 19 C17 -6.7257 -5.3388 -2.2572 C.2 1 noname 0.0180 20 O2 -7.4548 -4.5921 -3.1113 O.3 1 noname -0.2718 21 C18 -8.3799 -3.7207 -2.4258 C.3 1 noname 0.0687 22 C19 -9.0333 -2.8146 -3.4576 C.3 1 noname 0.0308 23 N1 -10.0063 -1.9318 -2.8135 N.3 1 noname -0.3116 24 C20 -9.8318 -3.6318 -4.4782 C.3 1 noname -0.0343 25 C21 -10.7634 -1.4213 -3.9673 C.3 1 noname -0.0044 26 C22 -10.8486 -2.5966 -4.9654 C.3 1 noname -0.0391 27 H1 1.3556 -7.2886 3.5931 H 1 noname 0.0745 28 H2 1.8349 -2.3835 4.0670 H 1 noname 0.0739 29 H3 -0.2360 -3.3085 2.9896 H 1 noname 0.0637 30 H4 -2.1025 -4.1061 2.8295 H 1 noname 0.0629 31 H5 -0.2944 -8.0852 2.4490 H 1 noname 0.0629 32 H6 -4.2319 -4.9650 1.8925 H 1 noname 0.0630 33 H7 -2.4359 -8.9567 1.4889 H 1 noname 0.0630 34 H8 -6.8799 -8.2613 -0.4299 H 1 noname 0.0631 35 H9 -3.7258 -5.2142 -0.5790 H 1 noname 0.0631 36 H10 -8.1812 -6.9948 -2.1795 H 1 noname 0.0650 37 H11 -5.0247 -3.9321 -2.3056 H 1 noname 0.0650 38 H12 -9.1530 -4.3663 -2.0092 H 1 noname 0.0588 39 H13 -7.7769 -3.0969 -1.7659 H 1 noname 0.0588 40 H14 -8.2444 -2.2215 -3.9201 H 1 noname 0.0488 41 H15 -10.1242 -1.7283 -1.8313 H 1 noname 0.1225 42 H16 -9.1731 -3.8857 -5.3087 H 1 noname 0.0284 43 H17 -10.3678 -4.4186 -3.9475 H 1 noname 0.0284 44 H18 -11.7696 -1.2007 -3.6111 H 1 noname 0.0428 45 H19 -10.1593 -0.6332 -4.4167 H 1 noname 0.0428 46 H20 -10.5060 -2.2338 -5.9344 H 1 noname 0.0280 47 H21 -11.8389 -3.0418 -4.8692 H 1 noname 0.0280 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 4 5 1 7 6 7 2 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 2 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 18 19 1 22 19 20 1 23 20 21 1 24 22 21 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 26 1 30 2 27 1 31 3 28 1 32 5 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1