@MOLECULE 76969625 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9381 -1.9562 0.7166 O.3 1 noname -0.3720 2 N1 -2.8734 0.0850 0.5061 N.3 1 noname -0.3003 3 C1 -3.4870 1.3267 0.9463 C.3 1 noname -0.0016 4 C2 -3.7082 -0.2555 -0.6607 C.3 1 noname -0.0016 5 C3 -4.9602 0.8909 1.0064 C.3 1 noname -0.0392 6 C4 -5.1404 -0.1022 -0.1560 C.3 1 noname -0.0392 7 C5 -1.4763 0.3535 0.1605 C.3 1 noname 0.0288 8 C6 -0.7349 -0.9317 -0.2624 C.3 1 noname 0.0952 9 C7 0.6950 -0.6238 -0.5232 C.2 1 noname -0.0418 10 C8 -0.2522 -3.1341 0.3184 C.3 1 noname 0.0478 11 C9 -0.4693 -4.2290 1.3648 C.3 1 noname -0.0272 12 C10 0.2697 -5.4982 0.9357 C.3 1 noname -0.0449 13 C11 1.6580 -0.7679 0.5392 C.2 1 noname -0.0486 14 C12 1.1009 -0.1875 -1.8345 C.2 1 noname -0.0486 15 C13 0.0526 -6.5931 1.9821 C.3 1 noname -0.0627 16 C14 1.7653 -5.2003 0.8120 C.3 1 noname -0.0627 17 C15 3.0317 -0.4942 0.2987 C.2 1 noname -0.0583 18 C16 2.4726 0.0978 -2.0982 C.2 1 noname -0.0583 19 C17 3.4089 -0.0669 -1.0213 C.2 1 noname -0.0610 20 H1 -3.3640 2.0864 0.1744 H 1 noname 0.0430 21 H2 -3.0684 1.7278 1.8694 H 1 noname 0.0430 22 H3 -3.5317 -1.2934 -0.9432 H 1 noname 0.0430 23 H4 -3.4975 0.4449 -1.4688 H 1 noname 0.0430 24 H5 -5.6022 1.7572 0.8470 H 1 noname 0.0280 25 H6 -5.1391 0.3719 1.9481 H 1 noname 0.0280 26 H7 -5.7524 0.3554 -0.9333 H 1 noname 0.0280 27 H8 -5.5078 -1.0565 0.2213 H 1 noname 0.0280 28 H9 -1.4359 1.0800 -0.6511 H 1 noname 0.0461 29 H10 -0.9935 0.7585 1.0499 H 1 noname 0.0461 30 H11 -1.2039 -1.3057 -1.1782 H 1 noname 0.0668 31 H12 -0.6366 -3.4704 -0.6445 H 1 noname 0.0566 32 H13 0.8133 -2.9219 0.2303 H 1 noname 0.0566 33 H14 -1.5348 -4.4412 1.4529 H 1 noname 0.0292 34 H15 -0.0850 -3.8927 2.3277 H 1 noname 0.0292 35 H16 -0.1147 -5.8345 -0.0272 H 1 noname 0.0298 36 H17 1.3531 -1.0669 1.4655 H 1 noname 0.0626 37 H18 0.4069 -0.0826 -2.5746 H 1 noname 0.0626 38 H19 0.5790 -7.4973 1.6764 H 1 noname 0.0233 39 H20 -1.0130 -6.8053 2.0702 H 1 noname 0.0233 40 H21 0.4369 -6.2568 2.9450 H 1 noname 0.0233 41 H22 2.2918 -6.1045 0.5064 H 1 noname 0.0233 42 H23 1.9200 -4.4203 0.0666 H 1 noname 0.0233 43 H24 2.1497 -4.8640 1.7750 H 1 noname 0.0233 44 H25 3.7268 -0.5975 1.0379 H 1 noname 0.0622 45 H26 2.7788 0.4084 -3.0203 H 1 noname 0.0622 46 H27 4.3932 0.1297 -1.2026 H 1 noname 0.0622 @BOND 1 8 1 1 2 1 10 1 3 2 3 1 4 2 4 1 5 2 7 1 6 3 5 1 7 3 20 1 8 3 21 1 9 4 6 1 10 4 22 1 11 4 23 1 12 5 6 1 13 5 24 1 14 5 25 1 15 6 26 1 16 6 27 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 30 1 22 9 13 2 23 9 14 1 24 10 11 1 25 10 31 1 26 10 32 1 27 11 12 1 28 11 33 1 29 11 34 1 30 12 15 1 31 12 16 1 32 12 35 1 33 13 17 1 34 13 36 1 35 14 18 2 36 14 37 1 37 15 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 16 43 1 43 17 19 2 44 17 44 1 45 18 19 1 46 18 45 1 47 19 46 1 @SUBSTRUCTURE 1 noname 1