@MOLECULE 85867281 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.4857 -1.8282 1.6727 O.2 1 noname -0.2983 2 C1 -4.2374 -1.7345 -0.1825 C.3 1 noname 0.0172 3 C2 -1.1154 0.3644 -3.6764 C.3 1 noname 0.0172 4 C3 -2.9423 -1.3506 -0.7925 C.2 1 noname -0.0556 5 C4 -1.4591 -0.3490 -2.4343 C.2 1 noname -0.0556 6 C5 -1.8173 -1.7331 -0.0347 C.2 1 noname -0.0238 7 C6 -0.3420 -0.7526 -1.6756 C.2 1 noname -0.0238 8 C7 -3.7541 -2.7367 0.9159 C.3 1 noname -0.0399 9 C8 0.4539 0.3845 -3.6635 C.3 1 noname -0.0399 10 C9 -2.2655 -2.4262 1.1807 C.3 1 noname 0.0142 11 C10 0.8858 -0.3147 -2.3514 C.3 1 noname 0.0142 12 C11 -0.4708 -1.4283 -0.4274 C.2 1 noname -0.0313 13 C12 -2.7684 -0.6370 -1.9866 C.2 1 noname -0.0444 14 C13 -4.9034 -0.4794 0.4556 C.3 1 noname -0.0558 15 C14 -5.2113 -2.3703 -1.2218 C.3 1 noname -0.0558 16 C15 -1.6384 1.8280 -3.6269 C.3 1 noname -0.0558 17 C16 -1.6980 -0.4248 -4.8977 C.3 1 noname -0.0558 18 C17 0.6218 -1.7763 0.4242 C.2 1 noname 0.0921 19 C18 1.9741 -2.1441 0.0016 C.3 1 noname -0.0009 20 H1 -4.3192 -2.6535 1.8409 H 1 noname 0.0279 21 H2 -3.8429 -3.7723 0.5778 H 1 noname 0.0279 22 H3 0.8932 1.3930 -3.6745 H 1 noname 0.0279 23 H4 0.8448 -0.1471 -4.5460 H 1 noname 0.0279 24 H5 -2.1417 -1.7576 2.0451 H 1 noname 0.0316 25 H6 -1.7031 -3.3528 1.3229 H 1 noname 0.0316 26 H7 1.4257 0.3698 -1.7037 H 1 noname 0.0316 27 H8 1.5166 -1.1517 -2.6050 H 1 noname 0.0316 28 H9 -3.5795 -0.3235 -2.5320 H 1 noname 0.0629 29 H10 -5.8415 -0.7807 0.9225 H 1 noname 0.0239 30 H11 -5.1197 0.2803 -0.3023 H 1 noname 0.0239 31 H12 -4.2632 -0.0370 1.2242 H 1 noname 0.0239 32 H13 -6.1265 -2.6780 -0.7197 H 1 noname 0.0239 33 H14 -5.4883 -1.6462 -1.9916 H 1 noname 0.0239 34 H15 -4.7680 -3.2380 -1.7156 H 1 noname 0.0239 35 H16 -1.4047 0.0689 -5.8197 H 1 noname 0.0239 36 H17 -2.7875 -0.4556 -4.8598 H 1 noname 0.0239 37 H18 -1.3276 -1.4534 -4.9158 H 1 noname 0.0239 38 H19 -1.3368 2.3293 -4.5457 H 1 noname 0.0239 39 H20 -2.7255 1.8583 -3.5396 H 1 noname 0.0239 40 H21 -1.2005 2.3587 -2.7750 H 1 noname 0.0239 41 H22 2.0211 -2.4789 -1.0409 H 1 noname 0.0313 42 H23 2.3573 -2.9295 0.6530 H 1 noname 0.0313 43 H24 2.6337 -1.2947 0.1787 H 1 noname 0.0313 @BOND 1 1 18 2 2 2 4 1 3 2 8 1 4 2 14 1 5 2 15 1 6 3 5 1 7 3 9 1 8 3 16 1 9 3 17 1 10 4 6 2 11 4 13 1 12 5 7 1 13 5 13 2 14 6 10 1 15 6 12 1 16 7 11 1 17 7 12 2 18 8 10 1 19 8 20 1 20 8 21 1 21 9 11 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 18 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 38 1 37 16 39 1 38 16 40 1 39 17 35 1 40 17 36 1 41 17 37 1 42 18 19 1 43 19 41 1 44 19 42 1 45 19 43 1 @SUBSTRUCTURE 1 noname 1