@MOLECULE 71316959 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 2.4501 -1.3815 -2.4755 O.2 1 noname -0.2942 2 O2 -2.9660 -1.3271 1.0617 O.2 1 noname -0.2636 3 O3 -1.2373 1.1607 4.1197 O.2 1 noname -0.2944 4 N1 -0.9211 -0.7590 0.0343 N.3 1 noname -0.1090 5 N2 -1.9579 -0.0135 2.2526 N.3 1 noname 0.0875 6 C1 1.3667 0.2832 -0.0569 C.2 1 noname -0.0183 7 C2 -0.0530 0.3582 -0.0174 C.2 1 noname -0.0099 8 C3 2.0859 -0.9740 -0.2273 C.3 1 noname 0.0376 9 C4 -0.7680 -1.8895 -0.8671 C.2 1 noname 0.0216 10 C5 0.4394 -2.2391 -1.6040 C.2 1 noname 0.0107 11 C6 1.6776 -1.5448 -1.4984 C.2 1 noname 0.1048 12 C7 2.1615 1.4613 0.0864 C.2 1 noname -0.0451 13 C8 -0.6186 1.6625 0.1481 C.2 1 noname -0.0264 14 C9 -1.8552 -2.7959 -1.0787 C.2 1 noname -0.0178 15 C10 0.4566 -3.3515 -2.4938 C.2 1 noname -0.0116 16 C11 -1.9076 -0.6785 1.0599 C.2 1 noname 0.0875 17 C12 1.5538 2.6947 0.3600 C.2 1 noname -0.0545 18 C13 0.1671 2.7725 0.4638 C.2 1 noname -0.0515 19 C14 -1.8049 -3.9306 -1.8958 C.2 1 noname -0.0337 20 C15 -0.6504 -4.1961 -2.6278 C.2 1 noname -0.0458 21 C16 -0.9401 0.6016 3.0419 C.2 1 noname 0.0789 22 H1 1.8203 -1.6568 0.5797 H 1 noname 0.0400 23 H2 3.1465 -0.7224 -0.2286 H 1 noname 0.0400 24 H3 3.1802 1.4303 0.0418 H 1 noname 0.0626 25 H4 -1.6293 1.7937 0.1339 H 1 noname 0.0639 26 H5 -2.7699 -2.6572 -0.6843 H 1 noname 0.0639 27 H6 1.2886 -3.5765 -3.0493 H 1 noname 0.0630 28 H7 2.1124 3.5378 0.4922 H 1 noname 0.0622 29 H8 -0.2816 3.6290 0.8175 H 1 noname 0.0623 30 H9 -2.6239 -4.5435 -1.9727 H 1 noname 0.0623 31 H10 -0.6198 -5.0039 -3.2507 H 1 noname 0.0622 32 H11 -2.8480 0.0526 2.6323 H 1 noname 0.1411 33 H12 0.0298 0.5851 2.7265 H 1 noname 0.1235 @BOND 1 1 11 2 2 2 16 2 3 3 21 2 4 4 7 1 5 4 9 1 6 4 16 1 7 5 16 1 8 5 21 1 9 5 32 1 10 6 7 1 11 6 8 1 12 6 12 2 13 7 13 2 14 8 11 1 15 8 22 1 16 8 23 1 17 9 10 1 18 9 14 2 19 10 11 1 20 10 15 2 21 12 17 1 22 12 24 1 23 13 18 1 24 13 25 1 25 14 19 1 26 14 26 1 27 15 20 1 28 15 27 1 29 17 18 2 30 17 28 1 31 18 29 1 32 19 20 2 33 19 30 1 34 20 31 1 35 21 33 1 @SUBSTRUCTURE 1 noname 1