@MOLECULE 76969626 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9225 -2.1513 0.3961 O.3 1 noname -0.3720 2 N1 -2.8261 -0.0733 0.5098 N.3 1 noname -0.3003 3 C1 -3.9029 0.7184 -0.0619 C.3 1 noname -0.0016 4 C2 -2.6541 0.5733 1.8242 C.3 1 noname -0.0016 5 C3 -4.9176 0.6642 1.0928 C.3 1 noname -0.0392 6 C4 -4.0722 0.6777 2.3803 C.3 1 noname -0.0392 7 C5 -1.6501 0.0489 -0.3537 C.3 1 noname 0.0288 8 C6 -0.4760 -0.8130 0.1545 C.3 1 noname 0.0952 9 C7 0.6623 -0.7211 -0.7959 C.2 1 noname -0.0418 10 C8 0.1649 -2.9360 0.8632 C.3 1 noname 0.0478 11 C9 -0.3123 -4.3665 1.1214 C.3 1 noname -0.0272 12 C10 0.8594 -5.2120 1.6247 C.3 1 noname -0.0449 13 C11 1.6274 0.3377 -0.6498 C.2 1 noname -0.0486 14 C12 0.7878 -1.6945 -1.8512 C.2 1 noname -0.0486 15 C13 0.3821 -6.6425 1.8829 C.3 1 noname -0.0627 16 C14 1.9677 -5.2267 0.5701 C.3 1 noname -0.0627 17 C15 2.7304 0.4270 -1.5485 C.2 1 noname -0.0583 18 C16 1.8811 -1.6292 -2.7559 C.2 1 noname -0.0583 19 C17 2.8329 -0.5653 -2.5821 C.2 1 noname -0.0610 20 H1 -4.3123 0.2019 -0.9300 H 1 noname 0.0430 21 H2 -3.5582 1.7320 -0.2668 H 1 noname 0.0430 22 H3 -2.2434 1.5735 1.6861 H 1 noname 0.0430 23 H4 -1.9485 0.0484 2.4682 H 1 noname 0.0430 24 H5 -5.5491 1.5522 1.0635 H 1 noname 0.0280 25 H6 -5.4678 -0.2752 1.0387 H 1 noname 0.0280 26 H7 -4.2968 -0.2099 2.9718 H 1 noname 0.0280 27 H8 -4.1715 1.5937 2.9627 H 1 noname 0.0280 28 H9 -1.9108 -0.2538 -1.3678 H 1 noname 0.0461 29 H10 -1.3247 1.0879 -0.4069 H 1 noname 0.0461 30 H11 -0.1716 -0.4256 1.1320 H 1 noname 0.0668 31 H12 0.5500 -2.5087 1.7890 H 1 noname 0.0566 32 H13 0.9546 -2.9464 0.1118 H 1 noname 0.0566 33 H14 -1.1019 -4.3560 1.8727 H 1 noname 0.0292 34 H15 -0.6974 -4.7938 0.1955 H 1 noname 0.0292 35 H16 1.2445 -4.7847 2.5506 H 1 noname 0.0298 36 H17 1.5218 1.0242 0.0971 H 1 noname 0.0626 37 H18 0.0900 -2.4320 -1.9487 H 1 noname 0.0626 38 H19 1.2168 -7.2449 2.2415 H 1 noname 0.0233 39 H20 -0.4075 -6.6320 2.6343 H 1 noname 0.0233 40 H21 -0.0030 -7.0698 0.9571 H 1 noname 0.0233 41 H22 2.8024 -5.8290 0.9286 H 1 noname 0.0233 42 H23 1.5826 -5.6540 -0.3558 H 1 noname 0.0233 43 H24 2.3077 -4.2075 0.3861 H 1 noname 0.0233 44 H25 3.4233 1.1703 -1.4605 H 1 noname 0.0622 45 H26 1.9874 -2.3143 -3.5041 H 1 noname 0.0622 46 H27 3.6220 -0.5126 -3.2263 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