@MOLECULE 71587213 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.9091 -3.3294 0.3855 O.3 1 noname -0.3900 2 O2 -0.5661 0.0973 0.9357 O.2 1 noname -0.2773 3 O3 -0.4858 4.5994 0.1119 O.2 1 noname -0.2631 4 O4 4.1416 -0.1411 5.4282 O.3 1 noname -0.3949 5 N1 1.2271 -0.2412 -1.4129 N.3 1 noname 0.0048 6 N2 3.1241 -1.4598 2.1400 N.3 1 noname -0.3014 7 N3 0.8074 3.2602 -1.2071 N.3 1 noname -0.0875 8 N4 -0.5345 2.3456 0.5104 N.3 1 noname 0.1021 9 N5 1.9650 1.5375 -2.5485 N.2 1 noname -0.1979 10 C1 2.1177 -1.9856 -0.0234 C.3 1 noname 0.0828 11 C2 1.0199 -1.5755 -1.0070 C.3 1 noname -0.0270 12 C3 2.0751 -1.0679 1.2001 C.3 1 noname 0.0257 13 C4 0.7443 0.8662 -0.8323 C.2 1 noname -0.0024 14 C5 1.1955 1.9867 -1.5354 C.2 1 noname 0.0879 15 C6 1.9541 0.1879 -2.4691 C.2 1 noname -0.0154 16 C7 -0.1498 1.0569 0.2513 C.2 1 noname 0.0746 17 C8 3.0834 -0.5828 3.3091 C.3 1 noname 0.0213 18 C9 -0.0868 3.4523 -0.1840 C.2 1 noname 0.0933 19 C10 4.4286 -1.3451 1.4900 C.3 1 noname -0.0131 20 C11 4.1812 -0.9929 4.2927 C.3 1 noname 0.0559 21 C12 1.3234 4.3646 -1.9156 C.3 1 noname 0.0022 22 C13 -1.4521 2.5573 1.5599 C.3 1 noname 0.0038 23 H1 3.0903 -1.9001 -0.5080 H 1 noname 0.0630 24 H2 0.0473 -1.6610 -0.5224 H 1 noname 0.0500 25 H3 1.0502 -2.2293 -1.8786 H 1 noname 0.0500 26 H4 1.1025 -1.1534 1.6847 H 1 noname 0.0457 27 H5 2.2352 -0.0364 0.8863 H 1 noname 0.0457 28 H6 2.4343 -0.4293 -3.1239 H 1 noname 0.1016 29 H7 2.1108 -0.6683 3.7937 H 1 noname 0.0454 30 H8 3.2435 0.4487 2.9953 H 1 noname 0.0454 31 H9 5.2107 -1.6372 2.1907 H 1 noname 0.0394 32 H10 4.5887 -0.3136 1.1762 H 1 noname 0.0394 33 H11 4.4589 -1.9989 0.6184 H 1 noname 0.0394 34 H12 1.9363 -3.9172 -0.3982 H 1 noname 0.2105 35 H13 4.0210 -2.0244 4.6066 H 1 noname 0.0576 36 H14 5.1537 -0.9074 3.8081 H 1 noname 0.0576 37 H15 1.0603 4.2752 -2.9696 H 1 noname 0.0404 38 H16 0.9006 5.2848 -1.5124 H 1 noname 0.0404 39 H17 2.4083 4.3876 -1.8127 H 1 noname 0.0404 40 H18 -2.3514 3.0310 1.1662 H 1 noname 0.0405 41 H19 -1.7137 1.6007 2.0123 H 1 noname 0.0405 42 H20 -1.0006 3.2037 2.3124 H 1 noname 0.0405 43 H21 4.8448 -0.4038 6.0583 H 1 noname 0.2100 @BOND 1 1 10 1 2 1 34 1 3 2 16 2 4 3 18 2 5 4 20 1 6 4 43 1 7 5 11 1 8 5 13 1 9 5 15 1 10 6 12 1 11 6 17 1 12 6 19 1 13 7 14 1 14 7 18 1 15 7 21 1 16 8 16 1 17 8 18 1 18 8 22 1 19 9 14 1 20 9 15 2 21 10 11 1 22 10 12 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 14 2 29 13 16 1 30 15 28 1 31 17 20 1 32 17 29 1 33 17 30 1 34 19 31 1 35 19 32 1 36 19 33 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1