@MOLECULE 71587986 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 5.5136 4.5859 -2.3765 O.3 1 noname -0.3703 2 O2 4.0799 6.6433 -0.8348 O.2 1 noname -0.2829 3 O3 -1.2350 -2.9810 1.9922 O.3 1 noname -0.2870 4 C1 3.5563 3.1142 -1.8358 C.3 1 noname 0.0187 5 C2 2.3917 3.4604 -0.8149 C.3 1 noname -0.0213 6 C3 1.2509 2.3739 -0.7504 C.3 1 noname -0.0302 7 C4 2.0030 1.0315 -0.3530 C.3 1 noname 0.0128 8 C5 4.1082 1.6585 -1.7130 C.3 1 noname -0.0428 9 C6 4.5765 4.2447 -1.3644 C.3 1 noname 0.1891 10 C7 3.0046 0.6030 -1.4782 C.3 1 noname -0.0454 11 C8 2.1991 4.9917 -0.9441 C.3 1 noname 0.0140 12 C9 0.1389 2.8176 0.2568 C.3 1 noname -0.0455 13 C10 3.6799 5.4735 -1.0193 C.2 1 noname 0.1651 14 C11 3.1426 3.1988 -3.3657 C.3 1 noname -0.0552 15 C12 1.0953 -0.0513 0.1464 C.2 1 noname -0.0709 16 C13 -0.4483 1.7388 1.1966 C.3 1 noname 0.0081 17 C14 -0.0453 0.3297 0.9372 C.2 1 noname -0.0488 18 C15 5.4684 3.9607 -0.1006 C.1 1 noname -0.0815 19 C16 1.4273 -1.4398 -0.0210 C.2 1 noname -0.0542 20 C17 -0.8448 -0.6625 1.5677 C.2 1 noname -0.0371 21 C18 0.6317 -2.4216 0.6026 C.2 1 noname -0.0413 22 C19 -0.4895 -2.0283 1.3928 C.2 1 noname -0.0099 23 C20 6.1455 3.7451 0.8589 C.1 1 noname -0.0979 24 H1 2.7568 3.3826 0.2209 H 1 noname 0.0317 25 H2 0.7651 2.2530 -1.7254 H 1 noname 0.0312 26 H3 2.5919 1.2276 0.5613 H 1 noname 0.0355 27 H4 4.6678 1.4049 -2.6134 H 1 noname 0.0274 28 H5 4.7428 1.6432 -0.8269 H 1 noname 0.0274 29 H6 2.4584 0.4358 -2.4065 H 1 noname 0.0273 30 H7 3.4947 -0.3325 -1.2084 H 1 noname 0.0273 31 H8 1.6956 5.2165 -1.8843 H 1 noname 0.0351 32 H9 1.6213 5.4649 -0.1501 H 1 noname 0.0351 33 H10 -0.6702 3.3052 -0.2869 H 1 noname 0.0273 34 H11 0.5676 3.5672 0.9219 H 1 noname 0.0273 35 H12 4.0007 2.9463 -3.9886 H 1 noname 0.0238 36 H13 2.3320 2.4970 -3.5622 H 1 noname 0.0238 37 H14 2.8110 4.2110 -3.5970 H 1 noname 0.0238 38 H15 -1.5359 1.8112 1.1981 H 1 noname 0.0316 39 H16 -0.2192 1.9820 2.2341 H 1 noname 0.0316 40 H17 6.0338 3.7921 -2.6210 H 1 noname 0.2126 41 H18 2.2315 -1.7120 -0.5863 H 1 noname 0.0626 42 H19 -1.6535 -0.4010 2.1316 H 1 noname 0.0653 43 H20 0.8566 -3.4101 0.4896 H 1 noname 0.0650 44 H21 6.6683 3.5786 1.5999 H 1 noname 0.1238 45 H22 -1.9626 -2.5584 2.4947 H 1 noname 0.2181 @BOND 1 9 1 1 2 1 40 1 3 2 13 2 4 3 22 1 5 3 45 1 6 4 5 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 6 1 11 5 11 1 12 5 24 1 13 6 7 1 14 6 12 1 15 6 25 1 16 7 10 1 17 7 15 1 18 7 26 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 13 1 23 9 18 1 24 10 29 1 25 10 30 1 26 11 13 1 27 11 31 1 28 11 32 1 29 12 16 1 30 12 33 1 31 12 34 1 32 14 35 1 33 14 36 1 34 14 37 1 35 15 17 2 36 15 19 1 37 16 17 1 38 16 38 1 39 16 39 1 40 17 20 1 41 18 23 3 42 19 21 2 43 19 41 1 44 20 22 2 45 20 42 1 46 21 22 1 47 21 43 1 48 23 44 1 @SUBSTRUCTURE 1 noname 1