@MOLECULE 66863257 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8418 1.6962 -2.5097 O.3 1 noname -0.3693 2 O2 -2.1678 -0.0057 2.8913 O.3 1 noname -0.2085 3 O3 -2.1888 -1.4550 1.1675 O.2 1 noname -0.2591 4 O4 0.6981 4.7851 -3.5046 O.2 1 noname -0.2975 5 N1 0.4911 3.3526 -1.7905 N.3 1 noname -0.0761 6 N2 0.7786 3.6911 1.1015 N.3 1 noname -0.3259 7 C1 -0.3420 2.6876 -0.8675 C.3 1 noname 0.0593 8 C2 0.4564 2.4179 0.4592 C.3 1 noname 0.0271 9 C3 -0.8858 1.3738 -1.5105 C.3 1 noname 0.0940 10 C4 -0.3270 1.5118 1.4626 C.3 1 noname -0.0052 11 C5 -1.5013 0.5047 -0.5099 C.2 1 noname -0.0029 12 C6 -1.2380 0.5656 0.8135 C.2 1 noname 0.0660 13 C7 -2.3366 0.5007 -3.0947 C.3 1 noname 0.0554 14 C8 -3.3667 0.8482 -4.1714 C.3 1 noname -0.0298 15 C9 -1.8748 -0.3306 1.6141 C.2 1 noname 0.0992 16 C10 -0.0404 4.1955 -2.6864 C.2 1 noname 0.0377 17 C11 -1.1792 -0.2745 -3.7275 C.3 1 noname -0.0387 18 C12 -4.5241 1.6234 -3.5386 C.3 1 noname -0.0629 19 C13 -1.4821 4.4252 -2.7069 C.3 1 noname 0.0095 20 C14 -3.3074 -0.5694 3.5237 C.3 1 noname 0.0539 21 C15 -3.4098 -0.0405 4.9557 C.3 1 noname -0.0409 22 H1 -1.1879 3.3347 -0.6361 H 1 noname 0.0516 23 H2 1.3538 1.8673 0.1768 H 1 noname 0.0483 24 H3 -0.0738 0.8094 -1.9690 H 1 noname 0.0666 25 H4 -0.8877 2.1383 2.1564 H 1 noname 0.0334 26 H5 0.3511 0.9773 2.1279 H 1 noname 0.0334 27 H6 -2.1530 -0.1720 -0.8219 H 1 noname 0.0608 28 H7 1.4489 3.2000 -1.7768 H 1 noname 0.1314 29 H8 -2.8072 -0.1122 -2.3260 H 1 noname 0.0600 30 H9 1.2977 3.5158 1.9642 H 1 noname 0.1187 31 H10 -0.0858 4.1909 1.3196 H 1 noname 0.1187 32 H11 -3.7465 -0.0695 -4.6204 H 1 noname 0.0290 33 H12 -2.8961 1.4612 -4.9401 H 1 noname 0.0290 34 H13 -1.5591 -1.1921 -4.1766 H 1 noname 0.0257 35 H14 -0.7086 0.3385 -4.4962 H 1 noname 0.0257 36 H15 -0.4454 -0.5220 -2.9605 H 1 noname 0.0257 37 H16 -5.2579 1.8709 -4.3056 H 1 noname 0.0231 38 H17 -4.9947 1.0104 -2.7699 H 1 noname 0.0231 39 H18 -4.1443 2.5411 -3.0895 H 1 noname 0.0231 40 H19 -1.8822 4.1362 -3.6787 H 1 noname 0.0324 41 H20 -1.9560 3.8293 -1.9269 H 1 noname 0.0324 42 H21 -1.6842 5.4817 -2.5303 H 1 noname 0.0324 43 H22 -4.2044 -0.2932 2.9694 H 1 noname 0.0570 44 H23 -3.2123 -1.6551 3.5433 H 1 noname 0.0570 45 H24 -4.2846 -0.4731 5.4412 H 1 noname 0.0254 46 H25 -3.5050 1.0452 4.9361 H 1 noname 0.0254 47 H26 -2.5129 -0.3166 5.5101 H 1 noname 0.0254 @BOND 1 9 1 1 2 1 13 1 3 2 15 1 4 2 20 1 5 3 15 2 6 4 16 2 7 7 5 1 8 5 16 1 9 5 28 1 10 8 6 1 11 6 30 1 12 6 31 1 13 7 8 1 14 7 9 1 15 7 22 1 16 8 10 1 17 8 23 1 18 9 11 1 19 9 24 1 20 10 12 1 21 10 25 1 22 10 26 1 23 11 12 2 24 11 27 1 25 12 15 1 26 13 14 1 27 13 17 1 28 13 29 1 29 14 18 1 30 14 32 1 31 14 33 1 32 16 19 1 33 17 34 1 34 17 35 1 35 17 36 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @SUBSTRUCTURE 1 noname 1