@MOLECULE 76963657 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0665 -1.3328 -0.0945 O.3 1 noname -0.3764 2 O2 0.5661 2.5866 -1.3794 O.3 1 noname -0.3764 3 O3 2.8688 0.3541 -2.5341 O.3 1 noname -0.3764 4 O4 2.3839 0.3128 1.6104 O.3 1 noname -0.2937 5 C1 1.4381 0.4802 -0.5994 C.3 1 noname 0.0643 6 C2 1.5753 2.0037 -0.5681 C.3 1 noname 0.0594 7 C3 0.0609 0.0811 -0.0655 C.3 1 noname 0.0594 8 C4 1.5906 -0.0162 -2.0386 C.3 1 noname 0.0594 9 C5 2.5255 -0.1479 0.2746 C.3 1 noname 0.0648 10 C6 3.0103 -0.1066 -3.8698 C.3 1 noname 0.0646 11 C7 -1.3447 -1.7032 0.4010 C.3 1 noname 0.0646 12 C8 0.6935 4.0006 -1.3503 C.3 1 noname 0.0646 13 C9 3.3221 -0.2291 2.3644 C.2 1 noname -0.0564 14 C10 4.2975 0.2664 -4.3688 C.2 1 noname -0.0782 15 C11 -1.4730 -3.1271 0.3718 C.2 1 noname -0.0782 16 C12 -0.3228 4.5876 -2.1673 C.2 1 noname -0.0782 17 C13 3.3835 0.0615 3.6609 C.2 1 noname -0.0476 18 C14 0.0148 5.3464 -3.2061 C.2 1 noname -0.0888 19 C15 -2.4375 -3.6933 -0.3481 C.2 1 noname -0.0888 20 C16 4.3943 1.0476 -5.4408 C.2 1 noname -0.0888 21 H1 0.8159 0.4312 -2.6613 H 1 noname 0.0574 22 H2 1.4928 -1.1016 -2.0608 H 1 noname 0.0574 23 H3 -0.7138 0.5286 -0.6882 H 1 noname 0.0574 24 H4 -0.0478 0.4348 0.9598 H 1 noname 0.0574 25 H5 1.4667 2.3573 0.4571 H 1 noname 0.0574 26 H6 2.5565 2.2880 -0.9485 H 1 noname 0.0574 27 H7 2.4277 -1.2333 0.2524 H 1 noname 0.0580 28 H8 3.5066 0.1364 -0.1057 H 1 noname 0.0580 29 H9 0.5849 4.3542 -0.3250 H 1 noname 0.0611 30 H10 1.6747 4.2849 -1.7307 H 1 noname 0.0611 31 H11 -2.1194 -1.2557 -0.2217 H 1 noname 0.0611 32 H12 -1.4533 -1.3496 1.4263 H 1 noname 0.0611 33 H13 2.2356 0.3409 -4.4925 H 1 noname 0.0611 34 H14 2.9125 -1.1919 -3.8921 H 1 noname 0.0611 35 H15 3.9800 -0.8517 1.9650 H 1 noname 0.0888 36 H16 5.1165 -0.0569 -3.9162 H 1 noname 0.0593 37 H17 -0.8439 -3.6915 0.8873 H 1 noname 0.0593 38 H18 -1.2777 4.4292 -1.9596 H 1 noname 0.0593 39 H19 2.7256 0.6841 4.0603 H 1 noname 0.0558 40 H20 4.0872 -0.3449 4.2264 H 1 noname 0.0558 41 H21 -0.6888 5.7528 -3.7717 H 1 noname 0.0535 42 H22 0.9697 5.5048 -3.4138 H 1 noname 0.0535 43 H23 -2.5263 -4.6791 -0.3683 H 1 noname 0.0535 44 H24 -3.0666 -3.1289 -0.8636 H 1 noname 0.0535 45 H25 5.2854 1.3058 -5.7863 H 1 noname 0.0535 46 H26 3.5753 1.3708 -5.8934 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 11 1 3 2 6 1 4 2 12 1 5 3 8 1 6 3 10 1 7 4 9 1 8 4 13 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 9 1 13 6 25 1 14 6 26 1 15 7 23 1 16 7 24 1 17 8 21 1 18 8 22 1 19 9 27 1 20 9 28 1 21 10 14 1 22 10 33 1 23 10 34 1 24 11 15 1 25 11 31 1 26 11 32 1 27 12 16 1 28 12 29 1 29 12 30 1 30 13 17 2 31 13 35 1 32 14 20 2 33 14 36 1 34 15 19 2 35 15 37 1 36 16 18 2 37 16 38 1 38 17 39 1 39 17 40 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 20 45 1 45 20 46 1 @SUBSTRUCTURE 1 noname 1