@MOLECULE 92043388 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1530 2.1437 -0.6744 O.3 1 noname -0.3736 2 O2 -1.9619 1.0797 -3.3442 O.2 1 noname -0.2811 3 O3 2.0715 4.3966 -4.4917 O.3 1 noname -0.2829 4 O4 -1.9798 4.0668 -2.3223 O.2 1 noname -0.2760 5 O5 -1.4875 -0.9853 -4.4806 O.3 1 noname -0.2743 6 O6 -1.6313 4.4717 -5.0507 O.2 1 noname -0.2896 7 O7 -1.0222 -3.1394 -5.5380 O.3 1 noname -0.2812 8 N1 3.0823 2.3262 -3.2480 N.3 1 noname -0.3219 9 C1 1.1686 2.2994 -1.5027 C.3 1 noname 0.0282 10 C2 -0.3793 2.2468 -1.8689 C.3 1 noname 0.1955 11 C3 1.7325 0.8752 -1.1997 C.3 1 noname -0.0184 12 C4 2.0837 3.1137 -2.5087 C.3 1 noname 0.0588 13 C5 1.3689 -0.1171 -2.2501 C.2 1 noname -0.0013 14 C6 -0.8451 1.0765 -2.7827 C.2 1 noname 0.1231 15 C7 0.1131 -0.0423 -2.9482 C.2 1 noname 0.0182 16 C8 -0.8843 3.5245 -2.5838 C.2 1 noname 0.1544 17 C9 1.3555 3.8507 -3.5264 C.2 1 noname 0.0308 18 C10 0.0310 4.0313 -3.5827 C.2 1 noname 0.1228 19 C11 2.2666 -1.1851 -2.4660 C.2 1 noname -0.0396 20 C12 -0.3025 -1.0556 -3.8377 C.2 1 noname 0.0519 21 C13 1.8557 -2.2064 -3.3556 C.2 1 noname -0.0242 22 C14 0.5746 -2.1471 -4.0268 C.2 1 noname 0.0049 23 C15 3.5646 -1.2341 -1.7995 C.3 1 noname 0.0022 24 C16 -0.4811 4.7270 -4.6331 C.2 1 noname 0.1390 25 C17 0.1726 -3.1875 -4.9113 C.2 1 noname 0.0132 26 C18 2.7367 -3.3053 -3.5675 C.2 1 noname -0.0572 27 C19 1.0644 -4.2836 -5.1195 C.2 1 noname -0.0241 28 C20 2.3302 -4.3460 -4.4587 C.2 1 noname -0.0532 29 C21 0.3126 5.7721 -5.2730 C.3 1 noname -0.0007 30 C22 0.6755 -5.3611 -6.0247 C.3 1 noname 0.0097 31 H1 1.2459 2.8236 -0.5407 H 1 noname 0.0365 32 H2 1.3597 0.5348 -0.2337 H 1 noname 0.0321 33 H3 2.8120 0.8899 -1.0498 H 1 noname 0.0321 34 H4 2.6708 3.8432 -1.9410 H 1 noname 0.0539 35 H5 -0.9049 1.3263 -0.1941 H 1 noname 0.2121 36 H6 2.6086 1.6134 -3.8065 H 1 noname 0.1190 37 H7 3.6149 2.9436 -3.8642 H 1 noname 0.1190 38 H8 3.4657 -1.7594 -0.8496 H 1 noname 0.0280 39 H9 3.9185 -0.2192 -1.6182 H 1 noname 0.0280 40 H10 4.2787 -1.7602 -2.4330 H 1 noname 0.0280 41 H11 2.7073 5.0348 -4.1058 H 1 noname 0.2178 42 H12 3.6387 -3.3486 -3.0932 H 1 noname 0.0629 43 H13 -1.3345 -0.9845 -5.4486 H 1 noname 0.2182 44 H14 2.9487 -5.1400 -4.6246 H 1 noname 0.0626 45 H15 -0.2123 6.7244 -5.1977 H 1 noname 0.0313 46 H16 0.4632 5.5223 -6.3233 H 1 noname 0.0313 47 H17 1.2795 5.8498 -4.7758 H 1 noname 0.0313 48 H18 0.6478 -6.3033 -5.4774 H 1 noname 0.0280 49 H19 -0.3115 -5.1510 -6.4367 H 1 noname 0.0280 50 H20 1.4000 -5.4333 -6.8360 H 1 noname 0.0280 51 H21 -1.5561 -3.9210 -5.2839 H 1 noname 0.2182 @BOND 1 10 1 1 2 1 35 1 3 2 14 2 4 3 17 1 5 3 41 1 6 4 16 2 7 5 20 1 8 5 43 1 9 6 24 2 10 7 25 1 11 7 51 1 12 12 8 1 13 8 36 1 14 8 37 1 15 9 10 1 16 9 11 1 17 9 12 1 18 9 31 1 19 10 14 1 20 10 16 1 21 11 13 1 22 11 32 1 23 11 33 1 24 12 17 1 25 12 34 1 26 13 15 2 27 13 19 1 28 14 15 1 29 15 20 1 30 16 18 1 31 17 18 2 32 18 24 1 33 19 21 2 34 19 23 1 35 20 22 2 36 21 22 1 37 21 26 1 38 22 25 1 39 23 38 1 40 23 39 1 41 23 40 1 42 24 29 1 43 25 27 2 44 26 28 2 45 26 42 1 46 27 28 1 47 27 30 1 48 28 44 1 49 29 45 1 50 29 46 1 51 29 47 1 52 30 48 1 53 30 49 1 54 30 50 1 @SUBSTRUCTURE 1 noname 1