@MOLECULE DB01085 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4532 -2.8033 -3.3428 O.2 1 noname -0.2529 2 C1 -2.3373 -2.3239 -2.1943 C.2 1 noname 0.1418 3 O2 -3.3956 -1.9426 -1.2963 O.3 1 noname -0.2059 4 C2 -1.0581 -2.0213 -1.4532 C.3 1 noname 0.0502 5 C3 -2.8388 -1.8985 0.0248 C.3 1 noname 0.0604 6 C4 -1.4584 -2.5431 -0.0891 C.3 1 noname 0.0003 7 C5 -0.8568 -0.5063 -1.3808 C.3 1 noname -0.0435 8 C6 -0.4366 -2.1714 0.9908 C.3 1 noname -0.0071 9 C7 -0.7728 0.0653 -2.7975 C.3 1 noname -0.0646 10 C8 0.8364 -2.8259 0.6377 C.2 1 noname -0.0646 11 N1 1.0248 -4.1488 0.4752 N.3 1 noname -0.0424 12 C9 2.0161 -2.1588 0.3089 C.2 1 noname 0.0129 13 C10 2.2916 -4.3189 0.0837 C.2 1 noname -0.0483 14 C11 0.0671 -5.1632 0.6794 C.3 1 noname -0.0618 15 N2 2.8914 -3.1141 -0.0160 N.2 1 noname -0.2406 16 H1 -0.1497 -2.4457 -1.8806 H 1 noname 0.0412 17 H2 -2.7106 -0.8450 0.2734 H 1 noname 0.0576 18 H3 -3.4679 -2.5331 0.6490 H 1 noname 0.0576 19 H4 -1.4876 -3.6260 0.0308 H 1 noname 0.0338 20 H5 -1.7562 -0.0907 -0.9266 H 1 noname 0.0272 21 H6 0.1151 -0.3399 -0.9163 H 1 noname 0.0272 22 H7 -0.2615 -1.0973 0.9295 H 1 noname 0.0333 23 H8 -0.7655 -2.6172 1.9295 H 1 noname 0.0333 24 H9 -0.7302 -0.7523 -3.5172 H 1 noname 0.0231 25 H10 -1.6527 0.6776 -2.9950 H 1 noname 0.0231 26 H11 0.1242 0.6776 -2.8897 H 1 noname 0.0231 27 H12 2.2171 -1.0875 0.3064 H 1 noname 0.0856 28 H13 2.7590 -5.2821 -0.1208 H 1 noname 0.1015 29 H14 -0.0776 -5.3164 1.7488 H 1 noname 0.0436 30 H15 -0.8780 -4.8678 0.2236 H 1 noname 0.0436 31 H16 0.4163 -6.0897 0.2236 H 1 noname 0.0436 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 7 9 1 10 8 10 1 11 10 11 1 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 13 15 2 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 9 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 noname 1