@MOLECULE 85745672 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.3105 5.2449 2.9740 O.3 1 noname -0.2896 2 N1 3.2862 -0.6779 0.1601 N.2 1 noname -0.2470 3 N2 3.6447 0.6930 -1.7369 N.2 1 noname -0.2485 4 N3 5.0562 0.8932 0.1569 N.3 1 noname 0.0273 5 C1 1.4702 -2.3318 0.2387 C.3 1 noname 0.0493 6 C2 0.8849 -1.7607 1.5318 C.3 1 noname -0.0442 7 C3 -0.0105 -1.9526 0.3062 C.3 1 noname -0.0442 8 C4 2.2086 -1.2868 -0.4644 C.2 1 noname 0.0111 9 C5 1.8064 -0.9105 -1.7847 C.2 1 noname -0.0373 10 C6 2.5790 0.1188 -2.4048 C.2 1 noname 0.0089 11 C7 4.0170 0.3140 -0.4596 C.2 1 noname 0.0817 12 C8 2.2410 0.5673 -3.7525 C.3 1 noname 0.0344 13 C9 4.6286 1.9593 0.8470 C.2 1 noname -0.0413 14 C10 5.5328 2.7255 1.5732 C.2 1 noname -0.0443 15 C11 3.2807 2.2989 0.8367 C.2 1 noname -0.0443 16 C12 5.0892 3.8313 2.2891 C.2 1 noname -0.0321 17 C13 2.8371 3.4047 1.5526 C.2 1 noname -0.0321 18 C14 3.7414 4.1709 2.2788 C.2 1 noname -0.0220 19 H1 1.9091 -3.2927 0.5071 H 1 noname 0.0368 20 H2 0.7099 -2.5705 2.2401 H 1 noname 0.0273 21 H3 0.8155 -0.7033 1.7871 H 1 noname 0.0273 22 H4 -0.6109 -2.8536 0.4323 H 1 noname 0.0273 23 H5 -0.3789 -0.9737 -0.0005 H 1 noname 0.0273 24 H6 1.0156 -1.3506 -2.2550 H 1 noname 0.0660 25 H7 5.7076 1.1759 -0.5039 H 1 noname 0.1373 26 H8 1.9999 1.6301 -3.7320 H 1 noname 0.0295 27 H9 1.3804 0.0064 -4.1169 H 1 noname 0.0295 28 H10 3.0905 0.4001 -4.4148 H 1 noname 0.0295 29 H11 6.5219 2.4763 1.5808 H 1 noname 0.0640 30 H12 2.6172 1.7366 0.3038 H 1 noname 0.0640 31 H13 5.7527 4.3936 2.8220 H 1 noname 0.0650 32 H14 1.8481 3.6539 1.5450 H 1 noname 0.0650 33 H15 4.0706 5.6685 3.4249 H 1 noname 0.2181 @BOND 1 1 18 1 2 1 33 1 3 2 8 2 4 2 11 1 5 3 10 1 6 3 11 2 7 4 11 1 8 4 13 1 9 4 25 1 10 5 6 1 11 5 7 1 12 5 8 1 13 5 19 1 14 6 7 1 15 6 20 1 16 6 21 1 17 7 22 1 18 7 23 1 19 8 9 1 20 9 10 2 21 9 24 1 22 10 12 1 23 12 26 1 24 12 27 1 25 12 28 1 26 13 14 2 27 13 15 1 28 14 16 1 29 14 29 1 30 15 17 2 31 15 30 1 32 16 18 2 33 16 31 1 34 17 18 1 35 17 32 1 @SUBSTRUCTURE 1 noname 1