@MOLECULE 68294649 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 4.4769 0.9009 0.2133 O.3 1 noname -0.2139 2 O2 2.6103 0.8281 1.3825 O.2 1 noname -0.2494 3 N1 -0.5901 -0.4821 -0.9788 N.3 1 noname -0.0757 4 N2 4.6026 -1.9566 1.0447 N.3 1 noname -0.3081 5 C1 -0.0532 -0.4797 1.1838 C.2 1 noname -0.0276 6 C2 0.8816 -1.2549 0.4994 C.2 1 noname -0.0298 7 C3 2.0917 -1.9471 1.0103 C.3 1 noname -0.0009 8 C4 -0.9594 -0.0183 0.2280 C.2 1 noname -0.0870 9 C5 -0.1758 -0.0969 2.5435 C.2 1 noname -0.0313 10 C6 3.4003 -1.2899 0.4654 C.3 1 noname 0.0976 11 C7 0.5327 -1.2024 -0.8416 C.2 1 noname -0.1053 12 C8 0.7613 -0.5298 3.6011 C.3 1 noname -0.0088 13 C9 -2.0354 0.8096 0.5933 C.2 1 noname -0.0434 14 C10 -1.2677 0.7047 2.9147 C.2 1 noname -0.0479 15 C11 -2.1818 1.1656 1.9545 C.2 1 noname -0.0492 16 C12 3.4717 0.1775 0.7463 C.2 1 noname 0.1440 17 C13 0.4080 -1.8722 4.0982 C.2 1 noname -0.0809 18 C14 4.7312 -3.4109 0.7837 C.3 1 noname -0.0156 19 C15 1.1505 -2.5263 5.0078 C.2 1 noname -0.0805 20 C16 0.7231 -3.7961 5.5506 C.3 1 noname -0.0442 21 C17 2.4069 -2.0527 5.5615 C.3 1 noname -0.0442 22 H1 2.2050 -1.9978 2.0810 H 1 noname 0.0338 23 H2 1.9871 -2.9910 0.7144 H 1 noname 0.0338 24 H3 3.4150 -1.3915 -0.6366 H 1 noname 0.0577 25 H4 1.0694 -1.6298 -1.6086 H 1 noname 0.0792 26 H5 -1.0450 -0.3255 -1.8125 H 1 noname 0.1522 27 H6 0.7453 0.1610 4.4426 H 1 noname 0.0359 28 H7 1.7957 -0.4418 3.2805 H 1 noname 0.0359 29 H8 -2.6850 1.1492 -0.1035 H 1 noname 0.0642 30 H9 -1.3924 0.9502 3.9051 H 1 noname 0.0625 31 H10 -2.9441 1.7659 2.2499 H 1 noname 0.0623 32 H11 4.6340 -1.7872 2.0520 H 1 noname 0.1226 33 H12 -0.4527 -2.2901 3.7503 H 1 noname 0.0578 34 H13 5.6412 -3.7852 1.2527 H 1 noname 0.0391 35 H14 3.8681 -3.9321 1.1981 H 1 noname 0.0391 36 H15 4.7786 -3.5844 -0.2913 H 1 noname 0.0391 37 H16 -0.2367 -3.6722 6.0521 H 1 noname 0.0276 38 H17 2.2450 -1.1011 6.0679 H 1 noname 0.0276 39 H18 2.7880 -2.7835 6.2747 H 1 noname 0.0276 40 H19 3.1305 -1.9180 4.7576 H 1 noname 0.0276 41 H20 0.6201 -4.5204 4.7426 H 1 noname 0.0276 42 H21 1.4636 -4.1530 6.2663 H 1 noname 0.0276 43 H22 4.3720 1.8705 0.1368 H 1 noname 0.2213 @BOND 1 1 16 1 2 1 43 1 3 2 16 2 4 3 8 1 5 3 11 1 6 3 26 1 7 10 4 1 8 4 18 1 9 4 32 1 10 5 6 1 11 5 8 1 12 5 9 2 13 6 7 1 14 6 11 2 15 7 10 1 16 7 22 1 17 7 23 1 18 8 13 2 19 9 12 1 20 9 14 1 21 10 16 1 22 10 24 1 23 11 25 1 24 12 17 1 25 12 27 1 26 12 28 1 27 13 15 1 28 13 29 1 29 14 15 2 30 14 30 1 31 15 31 1 32 17 19 2 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 20 1 38 19 21 1 39 20 37 1 40 20 41 1 41 20 42 1 42 21 38 1 43 21 39 1 44 21 40 1 @SUBSTRUCTURE 1 noname 1