@MOLECULE DB06691 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.2333 -1.6444 -1.3715 O.3 1 noname -0.2774 2 C1 0.9424 -0.5050 -1.2244 C.2 1 noname 0.0000 3 C2 -1.1546 -1.3466 -1.3321 C.3 1 noname 0.0423 4 C3 1.3029 -0.0885 0.0982 C.2 1 noname -0.0285 5 C4 1.3014 0.2347 -2.3976 C.2 1 noname -0.0285 6 C5 2.0431 1.1239 0.2480 C.2 1 noname -0.0434 7 C6 2.0416 1.4454 -2.2345 C.2 1 noname -0.0434 8 C7 2.3909 1.8808 -0.9163 C.2 1 noname -0.0598 9 C8 3.2625 3.0361 -0.7672 C.3 1 noname 0.0296 10 N1 2.6987 4.3353 -0.5986 N.3 1 noname -0.0957 11 C9 3.4107 5.4984 -0.4484 C.2 1 noname 0.0242 12 C10 1.6750 4.5303 -1.5484 C.3 1 noname 0.0176 13 N2 2.6632 6.6558 -0.2980 N.2 1 noname -0.2665 14 C11 4.8428 5.6152 -0.4341 C.2 1 noname -0.0349 15 C12 2.2566 4.4058 -2.9580 C.3 1 noname 0.0109 16 C13 3.1639 7.9300 -0.1333 C.2 1 noname -0.0082 17 C14 5.3921 6.9194 -0.2655 C.2 1 noname -0.0459 18 N3 1.1952 4.6079 -3.9428 N.3 1 noname -0.3080 19 C15 4.5736 8.0810 -0.1146 C.2 1 noname -0.0601 20 C16 1.7510 4.4889 -5.2898 C.3 1 noname -0.0136 21 C17 0.6173 5.9397 -3.7700 C.3 1 noname -0.0136 22 H1 -1.4818 -1.2763 -0.2948 H 1 noname 0.0535 23 H2 -1.3369 -0.3972 -1.8357 H 1 noname 0.0535 24 H3 -1.7103 -2.1375 -1.8357 H 1 noname 0.0535 25 H4 1.0209 -0.6798 0.9693 H 1 noname 0.0650 26 H5 1.0183 -0.1152 -3.3903 H 1 noname 0.0650 27 H6 2.3390 1.4675 1.2392 H 1 noname 0.0626 28 H7 2.3364 2.0302 -3.1058 H 1 noname 0.0626 29 H8 3.8052 2.8605 0.1616 H 1 noname 0.0485 30 H9 3.8041 3.1030 -1.7107 H 1 noname 0.0485 31 H10 0.9779 3.7066 -1.3944 H 1 noname 0.0448 32 H11 1.3428 5.5589 -1.4075 H 1 noname 0.0448 33 H12 5.4896 4.7452 -0.5472 H 1 noname 0.0656 34 H13 2.9572 5.2289 -3.0985 H 1 noname 0.0443 35 H14 2.5923 3.3766 -3.0854 H 1 noname 0.0443 36 H15 2.4816 8.7730 -0.0238 H 1 noname 0.0839 37 H16 6.4761 7.0323 -0.2516 H 1 noname 0.0624 38 H17 5.0181 9.0680 0.0129 H 1 noname 0.0638 39 H18 1.8572 3.4351 -5.5472 H 1 noname 0.0394 40 H19 1.0824 4.9715 -6.0027 H 1 noname 0.0394 41 H20 2.7278 4.9715 -5.3237 H 1 noname 0.0394 42 H21 0.5220 6.1592 -2.7066 H 1 noname 0.0394 43 H22 1.2659 6.6807 -4.2373 H 1 noname 0.0394 44 H23 -0.3670 5.9721 -4.2373 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 3 22 1 24 3 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 9 29 1 31 9 30 1 32 12 31 1 33 12 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 21 44 1 @SUBSTRUCTURE 1 noname 1