@MOLECULE 76969209 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 -8.2985 -0.1723 3.9328 O.3 1 noname -0.2695 2 O2 -12.6268 -8.8667 3.6411 O.3 1 noname -0.2695 3 O3 -7.0505 -2.4968 2.7938 O.2 1 noname -0.2839 4 O4 -10.3247 -8.4080 2.7169 O.2 1 noname -0.2839 5 N1 -8.9684 -3.7056 3.3245 N.3 1 noname 0.0144 6 N2 -10.2990 -6.1963 3.2707 N.3 1 noname 0.0144 7 C1 -13.8655 -9.0395 4.1533 C.2 1 noname -0.0169 8 C2 -9.1377 0.7447 4.5340 C.2 1 noname -0.0169 9 C3 -14.9778 -8.8560 3.2835 C.2 1 noname -0.0313 10 C4 -8.4996 2.0234 4.5810 C.2 1 noname -0.0313 11 C5 -14.0316 -9.4289 5.5096 C.2 1 noname -0.0313 12 C6 -10.4756 0.5609 5.0723 C.2 1 noname -0.0313 13 C7 -16.2762 -9.0343 3.8114 C.2 1 noname -0.0688 14 C8 -9.1862 3.1244 5.1623 C.2 1 noname -0.0688 15 C9 -15.3426 -9.5932 5.9970 C.2 1 noname -0.0688 16 C10 -11.0966 1.7023 5.6352 C.2 1 noname -0.0688 17 C11 -10.4833 2.9662 5.6894 C.2 1 noname -0.0766 18 C12 -16.4525 -9.3987 5.1577 C.2 1 noname -0.0766 19 C13 -14.8268 -8.4702 1.8458 C.3 1 noname 0.0092 20 C14 -7.1080 2.2881 4.0397 C.3 1 noname 0.0092 21 C15 -12.8804 -9.6587 6.4179 C.3 1 noname 0.0092 22 C16 -11.3695 -0.6830 5.1461 C.3 1 noname 0.0092 23 C17 -8.8490 -1.4646 3.8440 C.3 1 noname 0.1271 24 C18 -12.2153 -7.5083 3.7925 C.3 1 noname 0.1271 25 C19 -10.8880 -7.4042 3.2235 C.2 1 noname 0.0728 26 C20 -8.2069 -2.5784 3.2789 C.2 1 noname 0.0728 27 C21 -9.0858 -5.9814 2.7945 C.2 1 noname -0.0883 28 C22 -8.4858 -4.8044 2.8328 C.2 1 noname -0.0883 29 H1 -17.1057 -8.8984 3.2191 H 1 noname 0.0626 30 H2 -8.7506 4.0593 5.2102 H 1 noname 0.0626 31 H3 -15.5180 -9.8575 6.9719 H 1 noname 0.0626 32 H4 -12.0525 1.6574 6.0420 H 1 noname 0.0626 33 H5 -17.3990 -9.5224 5.5298 H 1 noname 0.0622 34 H6 -10.9736 3.7818 6.1120 H 1 noname 0.0622 35 H7 -15.3183 -7.5090 1.6720 H 1 noname 0.0280 36 H8 -15.2782 -9.2326 1.2068 H 1 noname 0.0280 37 H9 -7.1717 3.0370 3.2486 H 1 noname 0.0280 38 H10 -6.5888 1.4407 3.5964 H 1 noname 0.0280 39 H11 -6.4683 2.6268 4.8564 H 1 noname 0.0280 40 H12 -13.7928 -8.3611 1.5113 H 1 noname 0.0280 41 H13 -12.3015 -0.4597 4.6052 H 1 noname 0.0280 42 H14 -11.6012 -0.8680 6.2058 H 1 noname 0.0280 43 H15 -11.0756 -1.6590 4.7685 H 1 noname 0.0280 44 H16 -12.9438 -8.9754 7.2648 H 1 noname 0.0280 45 H17 -12.9017 -10.6871 6.7785 H 1 noname 0.0280 46 H18 -11.9504 -9.4823 5.8775 H 1 noname 0.0280 47 H19 -9.8678 -1.4000 3.4620 H 1 noname 0.0670 48 H20 -9.0847 -1.7644 4.8651 H 1 noname 0.0670 49 H21 -12.8976 -6.8588 3.2442 H 1 noname 0.0670 50 H22 -12.2526 -7.1479 4.8205 H 1 noname 0.0670 51 H23 -9.8619 -3.7216 3.7113 H 1 noname 0.1366 52 H24 -10.7836 -5.4494 3.6739 H 1 noname 0.1366 53 H25 -8.5640 -6.7469 2.3715 H 1 noname 0.0764 54 H26 -7.5723 -4.8300 2.4269 H 1 noname 0.0764 @BOND 1 1 8 1 2 1 23 1 3 2 7 1 4 2 24 1 5 3 26 2 6 4 25 2 7 5 26 1 8 5 28 1 9 5 51 1 10 6 25 1 11 6 27 1 12 6 52 1 13 7 9 2 14 7 11 1 15 8 10 2 16 8 12 1 17 9 13 1 18 9 19 1 19 10 14 1 20 10 20 1 21 11 15 2 22 11 21 1 23 12 16 2 24 12 22 1 25 13 18 2 26 13 29 1 27 14 17 2 28 14 30 1 29 15 18 1 30 15 31 1 31 16 17 1 32 16 32 1 33 17 34 1 34 18 33 1 35 19 35 1 36 19 36 1 37 19 40 1 38 20 37 1 39 20 38 1 40 20 39 1 41 21 44 1 42 21 45 1 43 21 46 1 44 22 41 1 45 22 42 1 46 22 43 1 47 23 26 1 48 23 47 1 49 23 48 1 50 24 25 1 51 24 49 1 52 24 50 1 53 27 28 2 54 27 53 1 55 28 54 1 @SUBSTRUCTURE 1 noname 1