@MOLECULE 112500519 133 133 1 SMALL USER_CHARGES @ATOM 1 O1 2.0842 -5.4397 0.8907 O.3 1 noname 0.0000 2 O2 0.7250 -5.7519 -1.4784 O.3 1 noname 0.0000 3 O3 -2.2676 -5.6411 -3.6330 O.3 1 noname 0.0000 4 O4 1.8737 -6.1593 3.1444 O.3 1 noname 0.0000 5 O5 3.9115 -8.2846 -0.7142 O.3 1 noname 0.0000 6 O6 4.4805 -8.3914 2.3528 O.3 1 noname 0.0000 7 O7 4.9943 -4.9339 1.7073 O.3 1 noname 0.0000 8 N1 -0.8086 -2.8962 -4.4811 N.3 1 noname 0.0000 9 C1 0.2382 -2.2228 -5.3470 C.3 1 noname 0.0000 10 C2 -0.1795 -4.1349 -3.8893 C.3 1 noname 0.0000 11 C3 -0.2830 -0.9538 -6.0441 C.3 1 noname 0.0000 12 C4 -1.1437 -4.9846 -2.9935 C.3 1 noname 0.0000 13 C5 -1.2806 -1.9645 -3.3641 C.3 1 noname 0.0000 14 C6 -1.9982 -3.2886 -5.3855 C.3 1 noname 0.0000 15 C7 2.5497 -6.3723 -0.1069 C.3 1 noname 0.0000 16 C8 3.3063 -7.6262 0.4024 C.3 1 noname 0.0000 17 C9 0.7393 -0.2674 -6.9253 C.3 1 noname 0.0000 18 C10 4.3927 -7.2878 1.4529 C.3 1 noname 0.0000 19 C11 4.1536 -5.9600 2.2371 C.3 1 noname 0.0000 20 C12 -0.3902 -6.1535 -2.3065 C.3 1 noname 0.0000 21 C13 2.6936 -5.4276 2.2009 C.3 1 noname 0.0000 22 C14 1.3468 -6.8821 -0.9034 C.3 1 noname 0.0000 23 C15 0.0006 0.9407 -7.5289 C.3 1 noname 0.0000 24 C16 0.9912 1.6731 -8.4272 C.3 1 noname 0.0000 25 C17 0.3023 2.8974 -9.0493 C.3 1 noname 0.0000 26 C18 1.2928 3.6466 -9.9527 C.3 1 noname 0.0000 27 C19 0.6544 4.8722 -10.5929 C.3 1 noname 0.0000 28 C20 0.5775 -5.5708 3.3453 C.3 1 noname 0.0000 29 C21 1.7000 5.5470 -11.4631 C.3 1 noname 0.0000 30 C22 -0.2475 -6.3411 4.3743 C.3 1 noname 0.0000 31 C23 1.0214 6.7620 -12.0808 C.3 1 noname 0.0000 32 C24 -1.6024 -5.6443 4.4642 C.3 1 noname 0.0000 33 C25 -2.4490 -6.3940 5.4850 C.3 1 noname 0.0000 34 C26 2.0369 7.4741 -12.9667 C.3 1 noname 0.0000 35 C27 -3.8163 -5.7229 5.5920 C.3 1 noname 0.0000 36 C28 1.3673 8.6955 -13.5923 C.3 1 noname 0.0000 37 C29 -4.6452 -6.4913 6.6202 C.3 1 noname 0.0000 38 C30 2.3843 9.4105 -14.4808 C.3 1 noname 0.0000 39 C31 -6.0187 -5.8330 6.7410 C.3 1 noname 0.0000 40 C32 1.7254 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127 47 127 1 128 48 128 1 129 48 129 1 130 48 130 1 131 49 131 1 132 49 132 1 133 49 133 1 @SUBSTRUCTURE 1 noname 1