@MOLECULE DB00935 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.0365 -0.8979 -1.6718 O.3 1 noname -0.2872 2 C1 0.0812 0.0015 -0.6660 C.2 1 noname -0.0211 3 C2 0.8446 -0.2563 0.5127 C.2 1 noname -0.0309 4 C3 -0.6334 1.2338 -0.7544 C.2 1 noname -0.0279 5 C4 0.9434 0.6584 1.6045 C.2 1 noname -0.0673 6 C5 1.5630 -1.5239 0.6067 C.3 1 noname 0.0263 7 C6 -0.5496 2.1563 0.3440 C.2 1 noname -0.0620 8 C7 -1.4320 1.5501 -1.9350 C.3 1 noname 0.0107 9 C8 0.2307 1.8923 1.5213 C.2 1 noname -0.0674 10 C9 0.6595 -2.5754 1.2540 C.3 1 noname -0.0560 11 C10 2.8192 -1.3361 1.4596 C.3 1 noname -0.0560 12 C11 1.9631 -1.9885 -0.7951 C.3 1 noname -0.0560 13 C12 -1.2247 3.4457 0.2273 C.3 1 noname 0.0255 14 C13 0.2932 2.8647 2.6085 C.3 1 noname -0.0026 15 C14 -0.4021 4.4529 -0.3765 C.2 1 noname -0.0723 16 N1 -0.8268 5.6299 -0.5558 N.2 1 noname -0.2674 17 N2 0.8314 4.3026 -0.8014 N.3 1 noname -0.1303 18 C15 0.1074 6.4333 -1.1430 C.3 1 noname 0.0534 19 C16 1.3167 5.5088 -1.3347 C.3 1 noname 0.0208 20 H1 0.0527 -1.7861 -1.3078 H 1 noname 0.2182 21 H2 1.5479 0.4207 2.4798 H 1 noname 0.0629 22 H3 -1.7555 0.6255 -2.4132 H 1 noname 0.0280 23 H4 -2.3055 2.1304 -1.6380 H 1 noname 0.0280 24 H5 -0.8312 2.1304 -2.6352 H 1 noname 0.0280 25 H6 0.7283 -2.4953 2.3389 H 1 noname 0.0239 26 H7 -0.3717 -2.4100 0.9421 H 1 noname 0.0239 27 H8 0.9783 -3.5700 0.9421 H 1 noname 0.0239 28 H9 2.5509 -1.3762 2.5153 H 1 noname 0.0239 29 H10 3.5324 -2.1293 1.2356 H 1 noname 0.0239 30 H11 3.2693 -0.3689 1.2356 H 1 noname 0.0239 31 H12 1.9724 -3.0779 -0.8279 H 1 noname 0.0239 32 H13 1.2451 -1.6092 -1.5223 H 1 noname 0.0239 33 H14 2.9567 -1.6092 -1.0338 H 1 noname 0.0239 34 H15 -2.0583 3.2953 -0.4587 H 1 noname 0.0392 35 H16 -1.4114 3.7883 1.2451 H 1 noname 0.0392 36 H17 0.3481 2.3402 3.5624 H 1 noname 0.0280 37 H18 1.1777 3.4900 2.4863 H 1 noname 0.0280 38 H19 -0.5994 3.4900 2.5885 H 1 noname 0.0280 39 H20 1.3180 3.4203 -0.7309 H 1 noname 0.1293 40 H21 -0.2997 6.7118 -2.1150 H 1 noname 0.0528 41 H22 0.3473 7.2047 -0.4113 H 1 noname 0.0528 42 H23 2.1355 5.8377 -0.6947 H 1 noname 0.0451 43 H24 1.4886 5.3447 -2.3985 H 1 noname 0.0451 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 9 1 14 9 14 1 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 18 19 1 21 1 20 1 22 5 21 1 23 8 22 1 24 8 23 1 25 8 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 @SUBSTRUCTURE 1 noname 1