@MOLECULE 71586916 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2639 3.8321 0.3255 O.3 1 noname -0.2782 2 N1 1.2903 -1.4750 -1.0659 N.3 1 noname -0.3026 3 C1 0.1931 0.2890 1.0439 C.3 1 noname 0.0261 4 C2 0.1174 -1.3003 1.1323 C.3 1 noname -0.0156 5 C3 0.0384 -1.8365 -0.3391 C.3 1 noname 0.0170 6 C4 1.4513 0.7413 0.1972 C.3 1 noname -0.0303 7 C5 0.3124 0.8538 2.5256 C.3 1 noname -0.0431 8 C6 1.2943 -1.9172 1.9717 C.3 1 noname -0.0481 9 C7 -1.0488 0.8333 0.3454 C.2 1 noname -0.0451 10 C8 -1.2546 -1.3339 -1.0748 C.3 1 noname 0.0139 11 C9 1.6459 -0.0299 -1.1390 C.3 1 noname -0.0009 12 C10 1.4507 0.2848 3.3965 C.3 1 noname -0.0524 13 C11 1.3976 -1.2601 3.3807 C.3 1 noname -0.0529 14 C12 -1.7168 0.0359 -0.6847 C.2 1 noname -0.0665 15 C13 -1.5837 2.1501 0.6472 C.2 1 noname -0.0312 16 C14 1.2495 -2.0357 -2.4155 C.3 1 noname -0.0130 17 C15 -2.8768 0.5371 -1.3624 C.2 1 noname -0.0529 18 C16 -2.7488 2.6262 0.0045 C.2 1 noname -0.0069 19 C17 -3.3671 1.8207 -0.9799 C.2 1 noname -0.0371 20 C18 -4.2001 3.6808 1.3824 C.3 1 noname 0.0423 21 H1 -0.7980 -1.6156 1.6515 H 1 noname 0.0328 22 H2 -0.0366 -2.9234 -0.3364 H 1 noname 0.0473 23 H3 1.3871 1.8103 -0.0062 H 1 noname 0.0289 24 H4 2.3232 0.5068 0.8079 H 1 noname 0.0289 25 H5 -0.6391 0.7245 3.0415 H 1 noname 0.0276 26 H6 0.4232 1.9370 2.4754 H 1 noname 0.0276 27 H7 1.1385 -2.9903 2.0818 H 1 noname 0.0270 28 H8 2.2192 -1.6868 1.4428 H 1 noname 0.0270 29 H9 -2.0627 -2.0484 -0.9180 H 1 noname 0.0332 30 H10 -1.1256 -1.3772 -2.1562 H 1 noname 0.0332 31 H11 1.0602 0.4492 -1.9236 H 1 noname 0.0430 32 H12 2.6639 0.0802 -1.5128 H 1 noname 0.0430 33 H13 1.3381 0.6418 4.4202 H 1 noname 0.0267 34 H14 2.3955 0.5880 2.9453 H 1 noname 0.0267 35 H15 0.5699 -1.6015 4.0024 H 1 noname 0.0267 36 H16 2.2787 -1.6503 3.8901 H 1 noname 0.0267 37 H17 -1.1115 2.7394 1.3328 H 1 noname 0.0653 38 H18 2.1641 -1.7716 -2.9465 H 1 noname 0.0394 39 H19 0.3895 -1.6328 -2.9505 H 1 noname 0.0394 40 H20 1.1645 -3.1207 -2.3557 H 1 noname 0.0394 41 H21 -3.3359 -0.0062 -2.0935 H 1 noname 0.0626 42 H22 -4.2058 2.1755 -1.4394 H 1 noname 0.0650 43 H23 -4.6160 4.6544 1.6415 H 1 noname 0.0535 44 H24 -5.0029 3.0158 1.0642 H 1 noname 0.0535 45 H25 -3.6999 3.2561 2.2527 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 20 1 3 2 5 1 4 2 11 1 5 2 16 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 4 21 1 13 5 10 1 14 5 22 1 15 6 11 1 16 6 23 1 17 6 24 1 18 7 12 1 19 7 25 1 20 7 26 1 21 8 13 1 22 8 27 1 23 8 28 1 24 9 14 2 25 9 15 1 26 10 14 1 27 10 29 1 28 10 30 1 29 11 31 1 30 11 32 1 31 12 13 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 17 1 37 15 18 2 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 19 2 43 17 41 1 44 18 19 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 @SUBSTRUCTURE 1 noname 1