@MOLECULE 76972783 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.5228 0.5860 0.0860 O.3 1 noname -0.3844 2 O2 -0.4795 -3.4200 0.5062 O.3 1 noname -0.2866 3 N1 0.3757 2.4126 -3.1235 N.3 1 noname -0.2982 4 C1 1.2206 2.4119 -0.7559 C.3 1 noname 0.0137 5 C2 1.5077 0.8765 -0.8757 C.3 1 noname 0.0979 6 C3 0.0148 2.7080 -1.7004 C.3 1 noname 0.0219 7 C4 1.9814 0.5444 -2.3305 C.3 1 noname -0.0064 8 C5 -1.2574 1.9403 -1.2270 C.3 1 noname 0.0165 9 C6 1.1462 1.1792 -3.4861 C.3 1 noname 0.0017 10 C7 0.3049 0.0355 -0.5522 C.2 1 noname -0.0329 11 C8 0.8336 2.7475 0.6858 C.3 1 noname -0.0553 12 C9 2.4743 3.1892 -1.1621 C.3 1 noname -0.0553 13 C10 -1.0322 0.5488 -0.7180 C.2 1 noname -0.0543 14 C11 1.0225 3.5827 -3.7151 C.3 1 noname 0.0095 15 C12 0.4950 -1.3356 -0.1292 C.2 1 noname -0.0198 16 C13 -2.1766 -0.2510 -0.4257 C.2 1 noname -0.0497 17 C14 0.0631 4.7737 -3.6689 C.3 1 noname 0.0214 18 C15 -0.6398 -2.1344 0.1268 C.2 1 noname -0.0048 19 C16 -1.9570 -1.5971 -0.0114 C.2 1 noname -0.0323 20 C17 0.6656 5.8637 -4.2200 C.1 1 noname -0.1103 21 C18 1.1938 6.8193 -4.7032 C.1 1 noname -0.1149 22 H1 -0.2363 3.7731 -1.6629 H 1 noname 0.0477 23 H2 2.0204 -0.5370 -2.4620 H 1 noname 0.0313 24 H3 2.9760 0.9816 -2.4180 H 1 noname 0.0313 25 H4 -1.9896 1.9179 -2.0341 H 1 noname 0.0332 26 H5 -1.7399 2.4784 -0.4111 H 1 noname 0.0332 27 H6 0.4654 0.4326 -3.8949 H 1 noname 0.0431 28 H7 1.8373 1.4191 -4.2941 H 1 noname 0.0431 29 H8 0.6338 3.8158 0.7691 H 1 noname 0.0238 30 H9 -0.0603 2.1881 0.9616 H 1 noname 0.0238 31 H10 1.6516 2.4776 1.3537 H 1 noname 0.0238 32 H11 2.2809 4.2588 -1.0809 H 1 noname 0.0238 33 H12 2.7360 2.9444 -2.1915 H 1 noname 0.0238 34 H13 3.2993 2.9181 -0.5033 H 1 noname 0.0238 35 H14 1.2852 3.3678 -4.7509 H 1 noname 0.0440 36 H15 1.9255 3.8216 -3.1533 H 1 noname 0.0440 37 H16 2.7411 -0.3688 0.0523 H 1 noname 0.2113 38 H17 1.4340 -1.7182 -0.0179 H 1 noname 0.0654 39 H18 -3.1200 0.1275 -0.5102 H 1 noname 0.0626 40 H19 -0.8399 4.5348 -4.2307 H 1 noname 0.0415 41 H20 -0.1996 4.9886 -2.6331 H 1 noname 0.0415 42 H21 -2.7603 -2.1919 0.1917 H 1 noname 0.0650 43 H22 -1.3580 -3.8321 0.6430 H 1 noname 0.2181 44 H23 1.6017 7.5573 -5.0763 H 1 noname 0.1237 @BOND 1 5 1 1 2 1 37 1 3 2 18 1 4 2 43 1 5 3 6 1 6 3 9 1 7 3 14 1 8 4 5 1 9 4 6 1 10 4 11 1 11 4 12 1 12 5 7 1 13 5 10 1 14 6 8 1 15 6 22 1 16 7 9 1 17 7 23 1 18 7 24 1 19 8 13 1 20 8 25 1 21 8 26 1 22 9 27 1 23 9 28 1 24 10 13 2 25 10 15 1 26 11 29 1 27 11 30 1 28 11 31 1 29 12 32 1 30 12 33 1 31 12 34 1 32 13 16 1 33 14 17 1 34 14 35 1 35 14 36 1 36 15 18 2 37 15 38 1 38 16 19 2 39 16 39 1 40 17 20 1 41 17 40 1 42 17 41 1 43 18 19 1 44 19 42 1 45 20 21 3 46 21 44 1 @SUBSTRUCTURE 1 noname 1