@MOLECULE 101606304 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9621 3.9041 0.0205 O.3 1 noname -0.3802 2 O2 0.6684 -0.5184 0.1938 O.2 1 noname -0.2547 3 O3 -0.9960 -2.2007 0.4107 O.3 1 noname -0.2593 4 O4 -6.4186 -2.2923 -0.6542 O.3 1 noname -0.2188 5 O5 -4.9788 -3.1310 -2.1695 O.2 1 noname -0.2558 6 N1 -0.2166 1.5206 -0.1106 N.3 1 noname -0.0388 7 N2 -1.2702 -0.3693 -0.8628 N.2 1 noname -0.1346 8 C1 -1.9080 3.1006 0.5299 C.3 1 noname 0.0674 9 C2 -1.2634 2.3185 -0.6163 C.3 1 noname 0.0306 10 C3 -2.7451 -2.1583 -1.2059 C.3 1 noname 0.0214 11 C4 -4.0377 -1.8255 -0.4580 C.3 1 noname 0.0410 12 C5 -2.4670 2.1216 1.5642 C.3 1 noname -0.0374 13 C6 -0.2596 0.1890 -0.2545 C.2 1 noname 0.0794 14 C7 -1.6377 -1.5466 -0.5394 C.2 1 noname 0.0588 15 C8 -2.4433 4.8127 -0.9395 C.3 1 noname 0.0360 16 C9 -5.1684 -2.4501 -1.1385 C.2 1 noname 0.1350 17 H1 -1.1597 3.7383 1.0005 H 1 noname 0.0613 18 H2 -2.0116 1.6807 -1.0869 H 1 noname 0.0460 19 H3 -0.8651 3.0159 -1.3532 H 1 noname 0.0460 20 H4 0.5346 1.9355 0.3415 H 1 noname 0.1330 21 H5 -2.8085 -1.7809 -2.2265 H 1 noname 0.0359 22 H6 -2.6051 -3.2391 -1.2262 H 1 noname 0.0359 23 H7 -4.1778 -0.7447 -0.4377 H 1 noname 0.0377 24 H8 -3.9744 -2.2029 0.5627 H 1 noname 0.0377 25 H9 -1.6578 1.5047 1.9552 H 1 noname 0.0257 26 H10 -3.2153 1.4838 1.0936 H 1 noname 0.0257 27 H11 -3.2525 5.4295 -1.3305 H 1 noname 0.0529 28 H12 -1.9841 4.2555 -1.7561 H 1 noname 0.0529 29 H13 -1.6951 5.4505 -0.4689 H 1 noname 0.0529 30 H14 -7.0882 -2.9953 -0.7878 H 1 noname 0.2213 31 H15 -1.6155 -2.8103 0.8634 H 1 noname 0.2195 32 H16 -2.9263 2.6787 2.3808 H 1 noname 0.0257 @BOND 1 1 8 1 2 1 15 1 3 2 13 2 4 3 14 1 5 3 31 1 6 4 16 1 7 4 30 1 8 5 16 2 9 6 9 1 10 6 13 1 11 6 20 1 12 7 13 1 13 7 14 2 14 8 9 1 15 8 12 1 16 8 17 1 17 9 18 1 18 9 19 1 19 10 11 1 20 10 14 1 21 10 21 1 22 10 22 1 23 11 16 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 12 32 1 29 15 27 1 30 15 28 1 31 15 29 1 @SUBSTRUCTURE 1 noname 1