@MOLECULE 86278333 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0107 -1.0347 2.8896 O.3 1 noname -0.2023 2 O2 -7.5594 -2.5086 2.2856 O.2 1 noname -0.2527 3 O3 -2.5659 -0.0762 2.2084 O.3 1 noname -0.3739 4 C1 -5.5320 -3.5680 2.4649 C.3 1 noname 0.0449 5 C2 -4.0023 -3.6462 2.5477 C.3 1 noname -0.0411 6 C3 -3.5361 -5.0265 2.0802 C.3 1 noname -0.0528 7 C4 -6.1469 -4.6446 3.3614 C.3 1 noname -0.0439 8 C5 -6.3512 -2.3256 2.5471 C.2 1 noname 0.1431 9 C6 -2.0104 -5.1045 2.1627 C.3 1 noname -0.0561 10 C7 -5.7022 -4.4190 4.8079 C.3 1 noname -0.0646 11 C8 -4.7403 -0.4837 3.2453 C.3 1 noname 0.0878 12 C9 -1.5442 -6.4847 1.6953 C.3 1 noname -0.0654 13 C10 -3.9590 -0.1963 1.9603 C.3 1 noname 0.0738 14 C11 -4.8015 0.7474 4.1647 C.3 1 noname -0.0358 15 C12 -1.9179 0.2493 0.9842 C.3 1 noname 0.0719 16 C13 -0.5152 0.5447 1.3079 C.2 1 noname -0.0437 17 C14 0.3000 -0.4376 1.9214 C.2 1 noname -0.0498 18 C15 0.0190 1.8268 1.0303 C.2 1 noname -0.0498 19 C16 1.6394 -0.1457 2.2414 C.2 1 noname -0.0586 20 C17 1.3607 2.1117 1.3492 C.2 1 noname -0.0586 21 C18 2.1732 1.1271 1.9524 C.2 1 noname -0.0611 22 H1 -5.7911 -3.9685 1.4848 H 1 noname 0.0408 23 H2 -3.6855 -3.4854 3.5781 H 1 noname 0.0275 24 H3 -3.5642 -2.8792 1.9090 H 1 noname 0.0275 25 H4 -3.9742 -5.7935 2.7189 H 1 noname 0.0267 26 H5 -3.8530 -5.1872 1.0497 H 1 noname 0.0267 27 H6 -7.2339 -4.5891 3.3026 H 1 noname 0.0272 28 H7 -5.8149 -5.6279 3.0284 H 1 noname 0.0272 29 H8 -1.6935 -4.9437 3.1932 H 1 noname 0.0264 30 H9 -1.5723 -4.3375 1.5241 H 1 noname 0.0264 31 H10 -6.1403 -5.1860 5.4465 H 1 noname 0.0231 32 H11 -6.0343 -3.4356 5.1409 H 1 noname 0.0231 33 H12 -4.6152 -4.4745 4.8666 H 1 noname 0.0231 34 H13 -4.2446 -1.2287 3.8205 H 1 noname 0.0631 35 H14 -0.4572 -6.5403 1.7541 H 1 noname 0.0230 36 H15 -1.9823 -7.2517 2.3340 H 1 noname 0.0230 37 H16 -1.8611 -6.6455 0.6648 H 1 noname 0.0230 38 H17 -4.3284 0.7245 1.5088 H 1 noname 0.0593 39 H18 -4.0869 -1.0116 1.2483 H 1 noname 0.0593 40 H19 -3.7897 1.0923 4.3780 H 1 noname 0.0258 41 H20 -5.3598 1.5425 3.6706 H 1 noname 0.0258 42 H21 -5.2983 0.4800 5.0973 H 1 noname 0.0258 43 H22 -2.3846 1.1335 0.5500 H 1 noname 0.0617 44 H23 -2.0174 -0.6244 0.3401 H 1 noname 0.0617 45 H24 -0.0639 -1.3687 2.1501 H 1 noname 0.0626 46 H25 -0.5499 2.5611 0.5984 H 1 noname 0.0626 47 H26 2.2254 -0.8565 2.6810 H 1 noname 0.0622 48 H27 1.7495 3.0312 1.1400 H 1 noname 0.0622 49 H28 3.1457 1.3358 2.1786 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 11 1 3 2 8 2 4 3 13 1 5 3 15 1 6 4 5 1 7 4 7 1 8 4 8 1 9 4 22 1 10 5 6 1 11 5 23 1 12 5 24 1 13 6 9 1 14 6 25 1 15 6 26 1 16 7 10 1 17 7 27 1 18 7 28 1 19 9 12 1 20 9 29 1 21 9 30 1 22 10 31 1 23 10 32 1 24 10 33 1 25 11 13 1 26 11 14 1 27 11 34 1 28 12 35 1 29 12 36 1 30 12 37 1 31 13 38 1 32 13 39 1 33 14 40 1 34 14 41 1 35 14 42 1 36 15 16 1 37 15 43 1 38 15 44 1 39 16 17 2 40 16 18 1 41 17 19 1 42 17 45 1 43 18 20 2 44 18 46 1 45 19 21 2 46 19 47 1 47 20 21 1 48 20 48 1 49 21 49 1 @SUBSTRUCTURE 1 noname 1