@MOLECULE 119026192 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3776 -3.3667 0.3481 O.2 1 noname -0.2976 2 N1 3.8026 0.2199 -0.5522 N.3 1 noname -0.2981 3 N2 0.0951 2.4573 0.4212 N.3 1 noname -0.0672 4 C1 2.9275 -0.8649 0.0472 C.3 1 noname 0.0029 5 C2 4.3973 -0.1861 -1.9087 C.3 1 noname 0.0042 6 C3 4.7180 0.8625 0.5148 C.3 1 noname 0.0042 7 C4 2.1492 -0.3698 1.2904 C.3 1 noname 0.0242 8 C5 1.0731 0.5146 0.8850 C.2 1 noname -0.0265 9 C6 -0.2070 0.1838 0.4362 C.2 1 noname -0.0073 10 C7 5.2831 2.2613 0.2251 C.3 1 noname -0.0498 11 C8 5.8349 -0.0231 1.1040 C.3 1 noname -0.0498 12 C9 3.4855 -0.7379 -3.0374 C.3 1 noname -0.0498 13 C10 5.0833 0.9288 -2.7128 C.3 1 noname -0.0498 14 C11 -0.7890 1.4557 0.1943 C.2 1 noname -0.0786 15 C12 1.2310 1.9017 0.8488 C.2 1 noname -0.1135 16 C13 -0.9073 -1.0563 0.2348 C.2 1 noname -0.0021 17 C14 -2.1259 1.5876 -0.2042 C.2 1 noname -0.0343 18 C15 -2.2657 -0.8532 -0.1574 C.2 1 noname -0.0218 19 C16 -2.8706 0.4039 -0.3665 C.2 1 noname -0.0414 20 C17 -0.5080 -2.4656 0.3852 C.2 1 noname 0.0981 21 C18 0.7753 -3.1611 0.5951 C.3 1 noname -0.0009 22 H1 2.2208 -1.2262 -0.6932 H 1 noname 0.0434 23 H2 3.5445 -1.7121 0.3178 H 1 noname 0.0434 24 H3 5.1344 -0.9571 -1.7060 H 1 noname 0.0461 25 H4 4.1438 1.1359 1.3970 H 1 noname 0.0461 26 H5 1.8531 -1.1103 2.0299 H 1 noname 0.0329 27 H6 2.9023 0.2531 1.7730 H 1 noname 0.0329 28 H7 6.4020 0.5483 1.8389 H 1 noname 0.0246 29 H8 5.3916 -0.8949 1.5851 H 1 noname 0.0246 30 H9 4.0911 -0.9667 -3.9144 H 1 noname 0.0246 31 H10 2.7368 0.0102 -3.2980 H 1 noname 0.0246 32 H11 2.9886 -1.6446 -2.6924 H 1 noname 0.0246 33 H12 5.4625 0.5205 -3.6496 H 1 noname 0.0246 34 H13 4.3632 1.7189 -2.9259 H 1 noname 0.0246 35 H14 5.9109 1.3382 -2.1335 H 1 noname 0.0246 36 H15 5.9055 2.5820 1.0605 H 1 noname 0.0246 37 H16 4.4612 2.9651 0.0933 H 1 noname 0.0246 38 H17 5.8835 2.2295 -0.6841 H 1 noname 0.0246 39 H18 6.5005 -0.3484 0.3045 H 1 noname 0.0246 40 H19 2.0777 2.4320 1.0984 H 1 noname 0.0792 41 H20 -0.0515 3.4255 0.3158 H 1 noname 0.1522 42 H21 -2.5655 2.5111 -0.3609 H 1 noname 0.0642 43 H22 -2.8836 -1.6491 -0.3076 H 1 noname 0.0630 44 H23 -3.8615 0.4632 -0.6452 H 1 noname 0.0623 45 H24 0.9535 -3.8513 -0.2295 H 1 noname 0.0313 46 H25 0.7386 -3.7163 1.5323 H 1 noname 0.0313 47 H26 1.5822 -2.4296 0.6375 H 1 noname 0.0313 @BOND 1 1 20 2 2 2 4 1 3 2 5 1 4 2 6 1 5 3 14 1 6 3 15 1 7 3 41 1 8 4 7 1 9 4 22 1 10 4 23 1 11 5 12 1 12 5 13 1 13 5 24 1 14 6 10 1 15 6 11 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 9 1 21 8 15 2 22 9 14 1 23 9 16 2 24 10 36 1 25 10 37 1 26 10 38 1 27 11 28 1 28 11 29 1 29 11 39 1 30 12 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 14 17 2 37 15 40 1 38 16 18 1 39 16 20 1 40 17 19 1 41 17 42 1 42 18 19 2 43 18 43 1 44 19 44 1 45 20 21 1 46 21 45 1 47 21 46 1 48 21 47 1 @SUBSTRUCTURE 1 noname 1