@MOLECULE 72941783 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0568 3.3161 0.3398 S.3 1 noname -0.1536 2 O1 0.2748 0.3995 0.2454 O.3 1 noname -0.3565 3 N1 3.2414 -0.1163 0.2810 N.3 1 noname -0.3030 4 N2 -2.7220 6.7537 1.6510 N.3 1 noname -0.3296 5 C1 2.2349 -1.1252 -0.0455 C.3 1 noname 0.0449 6 C2 1.0091 -0.4652 -0.4854 C.2 1 noname 0.0508 7 C3 -0.7797 0.7964 -0.4954 C.2 1 noname 0.0495 8 C4 0.4061 -0.6222 -1.7228 C.2 1 noname 0.0091 9 C5 -0.7293 0.1759 -1.7344 C.2 1 noname 0.0083 10 C6 -1.8125 1.7324 -0.0610 C.3 1 noname 0.0406 11 C7 4.4688 -0.7772 0.7215 C.3 1 noname -0.0132 12 C8 3.5220 0.6933 -0.9036 C.3 1 noname -0.0132 13 C9 -2.3301 4.4702 0.8753 C.3 1 noname 0.0060 14 C10 -1.6877 5.8164 1.2160 C.3 1 noname 0.0015 15 H1 2.0256 -1.7287 0.8377 H 1 noname 0.0502 16 H2 2.6088 -1.7665 -0.8436 H 1 noname 0.0502 17 H3 0.7356 -1.2150 -2.4846 H 1 noname 0.0648 18 H4 -1.3935 0.2844 -2.5008 H 1 noname 0.0647 19 H5 -2.5393 1.8689 -0.8618 H 1 noname 0.0451 20 H6 -2.3145 1.3357 0.8215 H 1 noname 0.0451 21 H7 5.2192 -0.0250 0.9649 H 1 noname 0.0394 22 H8 4.2596 -1.3808 1.6047 H 1 noname 0.0394 23 H9 4.8427 -1.4185 -0.0766 H 1 noname 0.0394 24 H10 4.2724 1.4454 -0.6603 H 1 noname 0.0394 25 H11 2.6069 1.1860 -1.2321 H 1 noname 0.0394 26 H12 3.8959 0.0520 -1.7018 H 1 noname 0.0394 27 H13 -3.0569 4.6067 0.0745 H 1 noname 0.0393 28 H14 -2.8321 4.0735 1.7578 H 1 noname 0.0393 29 H15 -1.1857 6.2131 0.3335 H 1 noname 0.0434 30 H16 -0.9610 5.6799 2.0168 H 1 noname 0.0434 31 H17 -2.2929 7.6529 1.8785 H 1 noname 0.1184 32 H18 -3.4034 6.8817 0.9001 H 1 noname 0.1184 @BOND 1 1 10 1 2 1 13 1 3 2 6 1 4 2 7 1 5 3 5 1 6 3 11 1 7 3 12 1 8 4 14 1 9 4 31 1 10 4 32 1 11 5 6 1 12 5 15 1 13 5 16 1 14 6 8 2 15 7 9 2 16 7 10 1 17 8 9 1 18 8 17 1 19 9 18 1 20 10 19 1 21 10 20 1 22 11 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 12 26 1 28 13 14 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 @SUBSTRUCTURE 1 noname 1