@MOLECULE DB00942 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4015 -2.1397 0.3492 O.3 1 noname -0.3847 2 C1 -0.7624 -0.9511 -0.3942 C.3 1 noname 0.0938 3 C2 0.4361 -0.0758 -0.7534 C.2 1 noname -0.0410 4 C3 -1.8001 -0.1303 0.4631 C.3 1 noname -0.0081 5 C4 -1.4973 -1.5836 -1.5942 C.3 1 noname -0.0068 6 C5 1.6058 -0.1609 0.0997 C.2 1 noname -0.0481 7 C6 0.4506 0.8877 -1.8450 C.2 1 noname -0.0481 8 C7 -1.2440 0.3007 1.8312 C.3 1 noname -0.0474 9 C8 -3.1145 -0.8201 0.8983 C.3 1 noname -0.0474 10 C9 -0.6715 -2.4252 -2.5845 C.3 1 noname 0.0013 11 C10 2.7297 0.6846 -0.0859 C.2 1 noname -0.0581 12 C11 1.5812 1.7379 -2.0630 C.2 1 noname -0.0581 13 C12 -2.4569 0.8540 2.5582 C.3 1 noname -0.0529 14 C13 -3.6402 0.0139 2.0670 C.3 1 noname -0.0529 15 N1 -1.4054 -2.7190 -3.8415 N.3 1 noname -0.3031 16 C14 2.6898 1.6230 -1.1677 C.2 1 noname -0.0610 17 C15 -0.6544 -3.8387 -4.5157 C.3 1 noname -0.0018 18 C16 -1.7693 -1.4872 -4.6492 C.3 1 noname -0.0018 19 C17 -0.5753 -3.7728 -6.0709 C.3 1 noname -0.0403 20 C18 -0.7498 -1.1486 -5.7673 C.3 1 noname -0.0403 21 C19 -0.4511 -2.3533 -6.6945 C.3 1 noname -0.0509 22 H1 -0.4567 -1.9576 1.2902 H 1 noname 0.2113 23 H2 -2.0085 0.6743 -0.2420 H 1 noname 0.0335 24 H3 -2.2054 -2.2851 -1.1529 H 1 noname 0.0312 25 H4 -1.8602 -0.7386 -2.1794 H 1 noname 0.0312 26 H5 1.6416 -0.8878 0.9112 H 1 noname 0.0626 27 H6 -0.4049 0.9747 -2.5148 H 1 noname 0.0626 28 H7 -0.9173 -0.5934 2.3621 H 1 noname 0.0270 29 H8 -0.5481 1.1242 1.6708 H 1 noname 0.0270 30 H9 -3.8287 -0.7242 0.0805 H 1 noname 0.0270 31 H10 -2.8611 -1.8062 1.2877 H 1 noname 0.0270 32 H11 0.1796 -1.8131 -2.8829 H 1 noname 0.0431 33 H12 -0.5073 -3.3938 -2.1124 H 1 noname 0.0431 34 H13 3.5917 0.6157 0.5777 H 1 noname 0.0622 35 H14 1.5973 2.4518 -2.8866 H 1 noname 0.0622 36 H15 -2.3230 0.6518 3.6209 H 1 noname 0.0267 37 H16 -2.6082 1.8767 2.2128 H 1 noname 0.0267 38 H17 -4.3869 0.7006 1.6685 H 1 noname 0.0267 39 H18 -3.9067 -0.6765 2.8673 H 1 noname 0.0267 40 H19 3.5452 2.2820 -1.3168 H 1 noname 0.0622 41 H20 0.3703 -3.7380 -4.1580 H 1 noname 0.0430 42 H21 -1.2277 -4.7356 -4.2816 H 1 noname 0.0430 43 H22 -2.7033 -1.7361 -5.1530 H 1 noname 0.0430 44 H23 -1.7352 -0.6571 -3.9435 H 1 noname 0.0430 45 H24 0.3506 -4.2840 -6.3345 H 1 noname 0.0279 46 H25 -1.5310 -4.1592 -6.4250 H 1 noname 0.0279 47 H26 -1.2290 -0.3972 -6.3949 H 1 noname 0.0279 48 H27 0.1877 -0.9185 -5.2611 H 1 noname 0.0279 49 H28 0.6001 -2.2499 -6.9634 H 1 noname 0.0267 50 H29 -1.2181 -2.3125 -7.4679 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 12 16 1 17 13 14 1 18 15 17 1 19 15 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 21 1 24 1 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 21 50 1 @SUBSTRUCTURE 1 noname 1