@MOLECULE 67725295 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.0603 -2.3955 1.2525 O.3 1 noname -0.3484 2 O2 1.3200 0.2283 -0.3511 O.3 1 noname -0.3857 3 O3 3.1019 -0.9746 -1.7186 O.3 1 noname -0.3873 4 O4 5.8063 -2.9630 1.5654 O.3 1 noname -0.3934 5 O5 -2.2716 -2.7990 5.1569 O.2 1 noname -0.2466 6 N1 0.8481 -1.7353 2.0700 N.3 1 noname 0.0168 7 N2 0.3008 -4.1420 2.3234 N.3 1 noname 0.0740 8 N3 -0.5877 -0.9755 3.6401 N.2 1 noname -0.2092 9 N4 -1.3565 -4.5254 3.9694 N.2 1 noname -0.1575 10 N5 -0.4465 -6.3380 2.7593 N.3 1 noname -0.1336 11 C1 2.3126 -0.3824 0.4603 C.3 1 noname 0.1257 12 C2 1.7951 -1.7510 0.9664 C.3 1 noname 0.1577 13 C3 3.5165 -0.7180 -0.3849 C.3 1 noname 0.1126 14 C4 4.0169 -2.0211 0.2552 C.3 1 noname 0.1117 15 C5 5.3742 -1.7757 0.9172 C.3 1 noname 0.0722 16 C6 0.2237 -2.8101 2.6051 C.2 1 noname 0.0101 17 C7 0.3400 -0.6525 2.7241 C.2 1 noname -0.0328 18 C8 -0.6589 -2.3060 3.5668 C.2 1 noname 0.0618 19 C9 -1.4750 -3.1980 4.2801 C.2 1 noname 0.1449 20 C10 -0.4995 -5.0232 3.0129 C.2 1 noname -0.0476 21 H1 2.6293 0.1878 1.3335 H 1 noname 0.0674 22 H2 1.2919 -2.3061 0.1467 H 1 noname 0.0852 23 H3 4.2532 0.0851 -0.3687 H 1 noname 0.0657 24 H4 4.1086 -2.7746 -0.5270 H 1 noname 0.0656 25 H5 5.2814 -0.9746 1.6505 H 1 noname 0.0591 26 H6 6.1025 -1.4907 0.1580 H 1 noname 0.0591 27 H7 1.6476 1.0946 -0.6715 H 1 noname 0.2107 28 H8 3.8839 -1.1926 -2.2675 H 1 noname 0.2106 29 H9 0.6346 0.3059 2.5368 H 1 noname 0.1016 30 H10 0.9134 -4.4647 1.6441 H 1 noname 0.0676 31 H11 6.6757 -2.8058 1.9894 H 1 noname 0.2101 32 H12 -1.0740 -6.8037 3.3340 H 1 noname 0.1257 33 H13 -0.6782 -6.4978 1.8311 H 1 noname 0.1257 @BOND 1 1 12 1 2 1 14 1 3 11 2 1 4 2 27 1 5 13 3 1 6 3 28 1 7 4 15 1 8 4 31 1 9 5 19 2 10 12 6 1 11 6 16 1 12 6 17 1 13 7 16 1 14 7 20 1 15 7 30 1 16 8 17 2 17 8 18 1 18 9 19 1 19 9 20 2 20 10 20 1 21 10 32 1 22 10 33 1 23 11 12 1 24 11 13 1 25 11 21 1 26 12 22 1 27 13 14 1 28 13 23 1 29 14 15 1 30 14 24 1 31 15 25 1 32 15 26 1 33 16 18 2 34 17 29 1 35 18 19 1 @SUBSTRUCTURE 1 noname 1