@MOLECULE 101306690 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.8388 6.4036 0.4749 O.3 1 noname -0.3381 2 O2 2.9329 5.5663 -0.3058 O.3 1 noname -0.3617 3 O3 -2.2179 6.1600 -2.5621 O.3 1 noname -0.3918 4 C1 1.0437 3.9674 0.2892 C.3 1 noname 0.0322 5 C2 -0.5557 3.9266 0.2011 C.3 1 noname -0.0052 6 C3 1.5233 5.3686 -0.2819 C.3 1 noname 0.1922 7 C4 -0.7305 1.4749 -0.2301 C.3 1 noname 0.0075 8 C5 1.5782 2.7439 -0.5516 C.3 1 noname -0.0407 9 C6 -1.1138 2.6276 0.5930 C.2 1 noname -0.0513 10 C7 -1.3083 5.2622 0.5018 C.3 1 noname -0.0152 11 C8 0.8322 1.3676 -0.3383 C.3 1 noname -0.0398 12 C9 -0.4810 6.4688 -0.1041 C.3 1 noname 0.0854 13 C10 1.6168 3.8151 1.7453 C.3 1 noname -0.0536 14 C11 -1.8339 2.2663 1.6625 C.2 1 noname -0.0532 15 C12 1.0174 5.6947 -1.5920 C.2 1 noname -0.0189 16 C13 -0.1535 6.3288 -1.5016 C.2 1 noname -0.0171 17 C14 -1.3257 0.4439 0.5664 C.2 1 noname -0.0689 18 C15 -1.3970 1.4158 -1.6306 C.3 1 noname -0.0523 19 C16 -1.9650 0.9379 1.6292 C.2 1 noname -0.0609 20 C17 -2.3656 3.1433 2.6590 C.3 1 noname -0.0219 21 C18 -0.9455 6.7893 -2.5995 C.3 1 noname 0.0669 22 C19 -1.3429 3.3171 3.7836 C.3 1 noname -0.0587 23 C20 -3.6538 2.5464 3.2289 C.3 1 noname -0.0587 24 H1 -0.8192 3.9046 -0.8601 H 1 noname 0.0358 25 H2 1.5717 3.0005 -1.6109 H 1 noname 0.0275 26 H3 2.6370 2.6053 -0.3325 H 1 noname 0.0275 27 H4 -2.2969 5.2333 0.0438 H 1 noname 0.0303 28 H5 -1.4059 5.4302 1.5743 H 1 noname 0.0303 29 H6 1.0944 0.6834 -1.1453 H 1 noname 0.0279 30 H7 1.1730 0.9894 0.6254 H 1 noname 0.0279 31 H8 -1.0102 7.3954 0.1180 H 1 noname 0.0653 32 H9 2.7057 3.8536 1.7131 H 1 noname 0.0238 33 H10 1.2429 4.6265 2.3697 H 1 noname 0.0238 34 H11 1.2993 2.8595 2.1627 H 1 noname 0.0238 35 H12 1.4758 5.4779 -2.4423 H 1 noname 0.0633 36 H13 -1.2695 -0.5214 0.3539 H 1 noname 0.0585 37 H14 -1.0501 0.5290 -2.1609 H 1 noname 0.0242 38 H15 -2.4800 1.3702 -1.5159 H 1 noname 0.0242 39 H16 -1.1290 2.3068 -2.1984 H 1 noname 0.0242 40 H17 -2.4628 0.3991 2.2941 H 1 noname 0.0622 41 H18 -2.5816 4.1134 2.2113 H 1 noname 0.0346 42 H19 3.3546 4.8495 -0.8242 H 1 noname 0.2139 43 H20 -1.0723 7.8696 -2.5282 H 1 noname 0.0612 44 H21 -0.4459 6.5432 -3.5365 H 1 noname 0.0612 45 H22 -1.7481 3.9856 4.5432 H 1 noname 0.0236 46 H23 -4.0591 3.2149 3.9885 H 1 noname 0.0236 47 H24 -4.3824 2.4226 2.4277 H 1 noname 0.0236 48 H25 -3.4378 1.5763 3.6766 H 1 noname 0.0236 49 H26 -1.1268 2.3471 4.2313 H 1 noname 0.0236 50 H27 -0.4251 3.7424 3.3776 H 1 noname 0.0236 51 H28 -2.7607 6.4756 -3.3146 H 1 noname 0.2104 @BOND 1 1 6 1 2 1 12 1 3 6 2 1 4 2 42 1 5 3 21 1 6 3 51 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 13 1 11 5 9 1 12 5 10 1 13 5 24 1 14 6 15 1 15 7 9 1 16 7 11 1 17 7 17 1 18 7 18 1 19 8 11 1 20 8 25 1 21 8 26 1 22 9 14 2 23 10 12 1 24 10 27 1 25 10 28 1 26 11 29 1 27 11 30 1 28 12 16 1 29 12 31 1 30 13 32 1 31 13 33 1 32 13 34 1 33 14 19 1 34 14 20 1 35 15 16 2 36 15 35 1 37 16 21 1 38 17 19 2 39 17 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 20 22 1 45 20 23 1 46 20 41 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 49 1 51 22 50 1 52 23 46 1 53 23 47 1 54 23 48 1 @SUBSTRUCTURE 1 noname 1