@MOLECULE 91743259 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1974 4.1830 -0.7034 O.2 1 noname -0.2947 2 N1 1.4211 0.0186 -0.2117 N.3 1 noname -0.0316 3 C1 2.2486 -1.1213 -0.2748 C.3 1 noname -0.0544 4 C2 0.0865 0.0073 -0.0855 C.2 1 noname -0.0741 5 C3 -0.3630 1.3436 -0.0875 C.2 1 noname -0.0142 6 C4 0.7494 2.1635 -0.1962 C.2 1 noname 0.0023 7 C5 1.8429 1.2987 -0.2684 C.2 1 noname -0.0601 8 C6 2.6835 -1.5146 1.1384 C.3 1 noname -0.0373 9 C7 0.7714 3.5530 -0.2269 C.2 1 noname 0.0706 10 C8 3.5814 -2.7515 1.0699 C.3 1 noname -0.0546 11 C9 1.8707 4.2419 0.2722 C.2 1 noname -0.0142 12 C10 -0.8024 -1.0848 0.1240 C.2 1 noname -0.0416 13 C11 -1.7356 1.6754 0.0766 C.2 1 noname -0.0344 14 C12 1.8927 5.6313 0.2415 C.2 1 noname -0.0093 15 C13 2.9920 6.3202 0.7406 C.2 1 noname -0.0350 16 C14 -2.1852 -0.7686 0.3488 C.2 1 noname -0.0508 17 C15 4.0693 5.6196 1.2704 C.2 1 noname -0.0260 18 C16 -2.6467 0.5915 0.3099 C.2 1 noname -0.0532 19 C17 2.9480 3.5413 0.8020 C.2 1 noname -0.0159 20 C18 4.0163 -3.1449 2.4831 C.3 1 noname -0.0653 21 C19 4.0472 4.2301 1.3011 C.2 1 noname -0.0486 22 C20 0.8154 6.3319 -0.2884 C.2 1 noname -0.0379 23 C21 3.0140 7.7097 0.7099 C.2 1 noname -0.0466 24 C22 5.2239 6.3432 1.7947 C.3 1 noname 0.0044 25 C23 0.8374 7.7214 -0.3191 C.2 1 noname -0.0556 26 C24 1.9367 8.4103 0.1800 C.2 1 noname -0.0566 27 H1 1.6978 -1.9455 -0.7281 H 1 noname 0.0472 28 H2 3.1292 -0.8980 -0.8770 H 1 noname 0.0472 29 H3 2.8165 1.5913 -0.3516 H 1 noname 0.0799 30 H4 1.8028 -1.7379 1.7406 H 1 noname 0.0282 31 H5 3.2342 -0.6905 1.5917 H 1 noname 0.0282 32 H6 3.0307 -3.5757 0.6166 H 1 noname 0.0264 33 H7 4.4621 -2.5283 0.4677 H 1 noname 0.0264 34 H8 -0.4717 -2.0496 0.1149 H 1 noname 0.0642 35 H9 -2.0587 2.6417 0.0305 H 1 noname 0.0629 36 H10 -2.8487 -1.5198 0.5385 H 1 noname 0.0623 37 H11 -3.6373 0.7897 0.4504 H 1 noname 0.0622 38 H12 2.9318 2.5216 0.8245 H 1 noname 0.0630 39 H13 4.6561 -4.0261 2.4343 H 1 noname 0.0230 40 H14 3.1357 -3.3681 3.0853 H 1 noname 0.0230 41 H15 4.5671 -2.3207 2.9364 H 1 noname 0.0230 42 H16 4.8378 3.7160 1.6899 H 1 noname 0.0625 43 H17 0.0087 5.8264 -0.6546 H 1 noname 0.0629 44 H18 3.8206 8.2152 1.0761 H 1 noname 0.0629 45 H19 5.3563 6.1010 2.8491 H 1 noname 0.0280 46 H20 5.0608 7.4154 1.6859 H 1 noname 0.0280 47 H21 6.1166 6.0534 1.2404 H 1 noname 0.0280 48 H22 0.0469 8.2355 -0.7079 H 1 noname 0.0622 49 H23 1.9528 9.4299 0.1575 H 1 noname 0.0622 @BOND 1 1 9 2 2 2 3 1 3 2 4 1 4 2 7 1 5 3 8 1 6 3 27 1 7 3 28 1 8 4 5 1 9 4 12 2 10 5 6 1 11 5 13 2 12 6 7 2 13 6 9 1 14 7 29 1 15 8 10 1 16 8 30 1 17 8 31 1 18 9 11 1 19 10 20 1 20 10 32 1 21 10 33 1 22 11 14 1 23 11 19 2 24 12 16 1 25 12 34 1 26 13 18 1 27 13 35 1 28 14 15 1 29 14 22 2 30 15 17 1 31 15 23 2 32 16 18 2 33 16 36 1 34 17 21 2 35 17 24 1 36 18 37 1 37 19 21 1 38 19 38 1 39 20 39 1 40 20 40 1 41 20 41 1 42 21 42 1 43 22 25 1 44 22 43 1 45 23 26 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 26 2 51 25 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1