@MOLECULE 90478975 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.8901 -0.0597 -0.5804 O.3 1 noname -0.3678 2 C1 0.5665 -0.0563 0.0159 C.3 1 noname 0.0773 3 C2 -0.0975 1.4196 -0.0031 C.3 1 noname -0.0031 4 C3 0.2401 -0.4971 -2.2507 C.3 1 noname -0.0098 5 C4 -0.2190 -1.0430 -0.8973 C.3 1 noname -0.0175 6 C5 0.6715 -0.7617 1.4208 C.3 1 noname -0.0144 7 C6 1.7380 -0.4403 -1.9659 C.3 1 noname 0.0665 8 C7 -0.5305 1.9248 -1.4260 C.3 1 noname -0.0447 9 C8 -0.3575 0.9035 -2.5982 C.3 1 noname -0.0470 10 C9 -1.3145 1.5379 0.9892 C.3 1 noname -0.0451 11 C10 0.1535 0.0303 2.6512 C.3 1 noname -0.0479 12 C11 -1.1577 0.8179 2.3843 C.3 1 noname -0.0523 13 C12 0.8755 2.5552 0.4105 C.3 1 noname -0.0569 14 C13 -0.0240 -2.1233 1.3611 C.3 1 noname -0.0597 15 C14 2.3516 -1.8247 -2.1848 C.3 1 noname -0.0358 16 C15 2.4671 0.5185 -2.9093 C.3 1 noname -0.0358 17 H1 0.0393 -1.1930 -3.0550 H 1 noname 0.0333 18 H2 -1.2892 -0.8723 -0.7807 H 1 noname 0.0300 19 H3 0.1244 -2.0672 -0.7522 H 1 noname 0.0300 20 H4 1.6969 -1.1008 1.5678 H 1 noname 0.0329 21 H5 -1.5651 2.2661 -1.3912 H 1 noname 0.0273 22 H6 -0.0370 2.8738 -1.6360 H 1 noname 0.0273 23 H7 -1.3105 0.7747 -3.1115 H 1 noname 0.0270 24 H8 0.2707 1.3629 -3.3614 H 1 noname 0.0270 25 H9 -2.2203 1.1835 0.4972 H 1 noname 0.0273 26 H10 -1.5205 2.5940 1.1634 H 1 noname 0.0273 27 H11 0.0030 -0.6537 3.4864 H 1 noname 0.0270 28 H12 0.9162 0.7755 2.8770 H 1 noname 0.0270 29 H13 -2.0143 0.1658 2.5550 H 1 noname 0.0267 30 H14 -1.2664 1.5689 3.1668 H 1 noname 0.0267 31 H15 0.3546 3.5119 0.3720 H 1 noname 0.0237 32 H16 1.2325 2.3764 1.4247 H 1 noname 0.0237 33 H17 1.7229 2.5751 -0.2748 H 1 noname 0.0237 34 H18 0.0487 -2.6113 2.3331 H 1 noname 0.0234 35 H19 -1.0735 -1.9841 1.1020 H 1 noname 0.0234 36 H20 0.4575 -2.7444 0.6058 H 1 noname 0.0234 37 H21 2.3248 0.1927 -3.9397 H 1 noname 0.0259 38 H22 2.0648 1.5242 -2.7874 H 1 noname 0.0259 39 H23 3.5312 0.5217 -2.6730 H 1 noname 0.0259 40 H24 2.2369 -2.1118 -3.2300 H 1 noname 0.0259 41 H25 1.8441 -2.5515 -1.5505 H 1 noname 0.0259 42 H26 3.4110 -1.7970 -1.9298 H 1 noname 0.0259 @BOND 1 2 1 1 2 1 7 1 3 2 3 1 4 2 5 1 5 2 6 1 6 3 8 1 7 3 10 1 8 3 13 1 9 4 5 1 10 4 7 1 11 4 9 1 12 4 17 1 13 5 18 1 14 5 19 1 15 6 11 1 16 6 14 1 17 6 20 1 18 7 15 1 19 7 16 1 20 8 9 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 12 1 26 10 25 1 27 10 26 1 28 11 12 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 14 36 1 39 15 40 1 40 15 41 1 41 15 42 1 42 16 37 1 43 16 38 1 44 16 39 1 @SUBSTRUCTURE 1 noname 1