@MOLECULE DB04662 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.2276 -2.8642 1.0438 O.3 1 noname -0.2840 2 C1 1.5580 -3.9538 0.6113 C.2 1 noname 0.0062 3 C2 0.2956 -3.8148 0.0463 C.2 1 noname -0.0206 4 C3 2.1309 -5.2145 0.7310 C.2 1 noname -0.0305 5 C4 -0.3938 -4.9366 -0.3990 C.2 1 noname -0.0440 6 C5 -0.3061 -2.4906 -0.0794 C.3 1 noname 0.0292 7 C6 1.4415 -6.3363 0.2856 C.2 1 noname -0.0521 8 C7 0.1791 -6.1974 -0.2794 C.2 1 noname -0.0713 9 N1 -1.5776 -2.6069 -0.6777 N.3 1 noname -0.0894 10 C8 -2.1299 -1.3915 -0.7931 C.2 1 noname 0.0683 11 N2 -2.3724 -0.6079 0.3027 N.2 1 noname -0.2726 12 C9 -2.4900 -0.8578 -2.0543 C.2 1 noname -0.0251 13 C10 -2.9201 0.6553 0.2443 C.2 1 noname 0.0802 14 N3 -2.3363 -1.3198 -3.3021 N.2 1 noname -0.2284 15 C11 -3.0792 0.4064 -2.1087 C.2 1 noname 0.1214 16 N4 -3.2855 1.1588 -0.9789 N.2 1 noname -0.2608 17 N5 -3.0926 1.3776 1.3598 N.3 1 noname -0.0660 18 C12 -2.8703 -0.3801 -4.1132 C.2 1 noname -0.0432 19 N6 -3.3514 0.6652 -3.4029 N.3 1 noname 0.0205 20 C13 -1.9386 2.1507 1.6022 C.3 1 noname 0.0371 21 C14 -4.0086 1.8025 -3.9155 C.3 1 noname -0.0371 22 C15 -0.7321 1.2258 1.7750 C.3 1 noname 0.0590 23 C16 -2.1355 2.9754 2.8758 C.3 1 noname -0.0379 24 C17 -5.5150 1.5402 -3.9689 C.3 1 noname -0.0463 25 C18 -3.7319 3.0035 -3.0089 C.3 1 noname -0.0463 26 O2 0.4300 2.0043 2.0191 O.3 1 noname -0.3946 27 C19 -3.3420 3.9003 2.7030 C.3 1 noname -0.0638 28 H1 2.2345 -2.8530 2.0038 H 1 noname 0.2182 29 H2 3.1208 -5.3235 1.1741 H 1 noname 0.0650 30 H3 -1.3837 -4.8277 -0.8421 H 1 noname 0.0626 31 H4 -0.4785 -2.1143 0.9290 H 1 noname 0.0483 32 H5 0.3065 -1.9195 -0.7769 H 1 noname 0.0483 33 H6 1.8908 -7.3250 0.3795 H 1 noname 0.0623 34 H7 -0.3615 -7.0771 -0.6286 H 1 noname 0.0622 35 H8 -2.0347 -3.4536 -0.9848 H 1 noname 0.1300 36 H9 -3.9358 1.3453 1.9147 H 1 noname 0.1316 37 H10 -2.9081 -0.4555 -5.1999 H 1 noname 0.1016 38 H11 -1.8333 2.7877 0.7240 H 1 noname 0.0493 39 H12 -3.5911 1.9473 -4.9119 H 1 noname 0.0504 40 H13 -0.8840 0.6382 2.6804 H 1 noname 0.0580 41 H14 -0.5519 0.7247 0.8239 H 1 noname 0.0580 42 H15 -2.3888 2.2727 3.6696 H 1 noname 0.0280 43 H16 -1.2593 3.6162 2.9743 H 1 noname 0.0280 44 H17 -5.9081 1.4717 -2.9546 H 1 noname 0.0249 45 H18 -6.0078 2.3577 -4.4951 H 1 noname 0.0249 46 H19 -5.7024 0.6041 -4.4951 H 1 noname 0.0249 47 H20 -3.8029 2.6952 -1.9658 H 1 noname 0.0249 48 H21 -2.7306 3.3855 -3.2075 H 1 noname 0.0249 49 H22 -4.4651 3.7852 -3.2075 H 1 noname 0.0249 50 H23 0.5626 2.0931 2.9658 H 1 noname 0.2100 51 H24 -3.7206 4.1905 3.6831 H 1 noname 0.0231 52 H25 -3.0409 4.7909 2.1515 H 1 noname 0.0231 53 H26 -4.1239 3.3783 2.1515 H 1 noname 0.0231 @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 5 8 2 8 6 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 2 19 15 19 1 20 15 16 1 21 20 17 1 22 18 19 1 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 1 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 17 36 1 39 18 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1