@MOLECULE 94775270 44 46 1 SMALL USER_CHARGES @ATOM 1 C1 -1.9889 -1.6204 1.1855 C.3 1 noname -0.0380 2 C2 -3.0104 -2.8330 1.2041 C.3 1 noname -0.0385 3 C3 -2.5423 -0.3674 0.4773 C.3 1 noname -0.0432 4 C4 -0.5922 -1.9611 0.5435 C.3 1 noname -0.0501 5 C5 -2.6123 -0.4634 -1.0881 C.3 1 noname 0.0130 6 C6 -4.4933 -2.4637 1.6863 C.3 1 noname -0.0502 7 C7 -2.3810 -4.0849 1.9236 C.3 1 noname -0.0502 8 C8 -0.4325 -1.9451 -1.0090 C.3 1 noname -0.0524 9 C9 -1.7817 -1.6402 -1.7187 C.3 1 noname -0.0463 10 C10 -5.2088 -3.4975 2.6168 C.3 1 noname -0.0530 11 C11 -2.7111 -4.1259 3.4381 C.3 1 noname -0.0530 12 C12 -4.2564 -4.1290 3.6937 C.3 1 noname -0.0533 13 C13 -2.2511 0.8176 -1.7815 C.2 1 noname -0.0562 14 C14 -1.1437 1.6394 -1.3394 C.2 1 noname -0.0633 15 C15 -2.9887 1.1994 -2.9717 C.2 1 noname -0.0633 16 C16 -0.7666 2.8068 -2.0624 C.2 1 noname -0.0629 17 C17 -2.6168 2.3475 -3.7085 C.2 1 noname -0.0629 18 C18 -1.5049 3.1318 -3.2392 C.2 1 noname -0.0685 19 H1 -1.8025 -1.3428 2.2113 H 1 noname 0.0306 20 H2 -3.1190 -3.1276 0.1603 H 1 noname 0.0305 21 H3 -3.5313 -0.1341 0.8716 H 1 noname 0.0275 22 H4 -1.8345 0.4328 0.6940 H 1 noname 0.0275 23 H5 -0.2345 -2.9131 0.9358 H 1 noname 0.0269 24 H6 0.1128 -1.2064 0.8923 H 1 noname 0.0269 25 H7 -3.6581 -0.7389 -1.2941 H 1 noname 0.0352 26 H8 -5.1190 -2.2640 0.8164 H 1 noname 0.0269 27 H9 -4.3802 -1.5650 2.2926 H 1 noname 0.0269 28 H10 -2.7421 -4.9969 1.4482 H 1 noname 0.0269 29 H11 -1.3012 -4.0715 1.7754 H 1 noname 0.0269 30 H12 -0.0551 -2.9108 -1.3454 H 1 noname 0.0267 31 H13 0.3042 -1.1777 -1.2467 H 1 noname 0.0267 32 H14 -2.3916 -2.5432 -1.7429 H 1 noname 0.0273 33 H15 -1.5936 -1.4241 -2.7703 H 1 noname 0.0273 34 H16 -6.0512 -3.0166 3.1141 H 1 noname 0.0266 35 H17 -5.5341 -4.3162 1.9751 H 1 noname 0.0266 36 H18 -2.2675 -5.0168 3.8827 H 1 noname 0.0266 37 H19 -2.3054 -3.2145 3.8773 H 1 noname 0.0266 38 H20 -4.5853 -5.1434 3.9195 H 1 noname 0.0266 39 H21 -4.3808 -3.5566 4.6130 H 1 noname 0.0266 40 H22 -0.6272 1.3787 -0.4994 H 1 noname 0.0625 41 H23 -3.7812 0.6355 -3.2788 H 1 noname 0.0625 42 H24 0.0074 3.3924 -1.7487 H 1 noname 0.0622 43 H25 -3.1242 2.6135 -4.5523 H 1 noname 0.0622 44 H26 -1.2323 3.9576 -3.7722 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 19 1 5 2 6 1 6 2 7 1 7 2 20 1 8 3 5 1 9 3 21 1 10 3 22 1 11 4 8 1 12 4 23 1 13 4 24 1 14 5 9 1 15 5 13 1 16 5 25 1 17 6 10 1 18 6 26 1 19 6 27 1 20 7 11 1 21 7 28 1 22 7 29 1 23 8 9 1 24 8 30 1 25 8 31 1 26 9 32 1 27 9 33 1 28 10 12 1 29 10 34 1 30 10 35 1 31 11 12 1 32 11 36 1 33 11 37 1 34 12 38 1 35 12 39 1 36 13 14 2 37 13 15 1 38 14 16 1 39 14 40 1 40 15 17 2 41 15 41 1 42 16 18 2 43 16 42 1 44 17 18 1 45 17 43 1 46 18 44 1 @SUBSTRUCTURE 1 noname 1