@MOLECULE 101306802 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8034 5.0006 3.4921 O.3 1 noname -0.3381 2 O2 0.3164 5.5162 1.4855 O.3 1 noname -0.3617 3 O3 -4.9185 6.1971 3.5523 O.3 1 noname -0.3918 4 C1 -1.3228 3.6228 1.5289 C.3 1 noname 0.0321 5 C2 -2.7064 3.2413 2.1820 C.3 1 noname -0.0058 6 C3 -3.4208 1.7632 0.2811 C.3 1 noname -0.0107 7 C4 -3.0699 1.9056 1.6927 C.2 1 noname -0.0631 8 C5 -1.4214 3.5568 -0.0348 C.3 1 noname -0.0410 9 C6 -0.9066 5.0732 2.0468 C.3 1 noname 0.1922 10 C7 -2.4647 2.5651 -0.6763 C.3 1 noname -0.0433 11 C8 -2.8461 3.6390 3.6935 C.3 1 noname -0.0152 12 C9 -3.2439 0.2492 0.0730 C.3 1 noname -0.0403 13 C10 -2.1682 5.0324 3.9426 C.3 1 noname 0.0854 14 C11 -2.9154 0.7437 2.3382 C.2 1 noname -0.0651 15 C12 -3.1229 -0.3805 1.4797 C.3 1 noname -0.0306 16 C13 -0.1689 2.6324 1.9111 C.3 1 noname -0.0536 17 C14 -4.9063 2.1401 0.0195 C.3 1 noname -0.0558 18 C15 -1.9119 6.1073 1.9612 C.2 1 noname -0.0189 19 C16 -2.6437 6.0805 3.0761 C.2 1 noname -0.0171 20 C17 -2.5817 0.6387 3.7247 C.3 1 noname -0.0257 21 C18 -3.7342 6.9585 3.3670 C.3 1 noname 0.0669 22 C19 -3.8651 0.6024 4.5568 C.3 1 noname -0.0590 23 C20 -1.7838 -0.6451 3.9615 C.3 1 noname -0.0590 24 H1 -3.4446 3.8937 1.7087 H 1 noname 0.0358 25 H2 -0.4333 3.3655 -0.4534 H 1 noname 0.0275 26 H3 -1.7229 4.5427 -0.3888 H 1 noname 0.0275 27 H4 -1.9467 1.8705 -1.3376 H 1 noname 0.0275 28 H5 -3.0853 3.1343 -1.3684 H 1 noname 0.0275 29 H6 -2.3634 2.8840 4.3140 H 1 noname 0.0303 30 H7 -3.8940 3.6530 3.9933 H 1 noname 0.0303 31 H8 -2.3278 0.0641 -0.4879 H 1 noname 0.0278 32 H9 -4.0605 -0.1853 -0.5037 H 1 noname 0.0278 33 H10 -2.2701 5.2814 4.9988 H 1 noname 0.0653 34 H11 -2.2479 -1.0296 1.5132 H 1 noname 0.0313 35 H12 -4.0027 -0.9297 1.8151 H 1 noname 0.0313 36 H13 0.7564 2.9497 1.4303 H 1 noname 0.0238 37 H14 -0.0345 2.6313 2.9928 H 1 noname 0.0238 38 H15 -0.4265 1.6277 1.5760 H 1 noname 0.0238 39 H16 -5.1299 2.0218 -1.0407 H 1 noname 0.0239 40 H17 -5.0755 3.1761 0.3131 H 1 noname 0.0239 41 H18 -5.5551 1.4866 0.6028 H 1 noname 0.0239 42 H19 -2.0367 6.7310 1.2025 H 1 noname 0.0633 43 H20 -1.9814 1.4993 4.0201 H 1 noname 0.0343 44 H21 0.5329 6.4058 1.8350 H 1 noname 0.2139 45 H22 -3.8740 7.6515 2.5374 H 1 noname 0.0612 46 H23 -3.5168 7.5191 4.2761 H 1 noname 0.0612 47 H24 -1.5295 -0.7251 5.0184 H 1 noname 0.0236 48 H25 -3.6107 0.5224 5.6137 H 1 noname 0.0236 49 H26 -4.4654 -0.2581 4.2615 H 1 noname 0.0236 50 H27 -4.4335 1.5170 4.3882 H 1 noname 0.0236 51 H28 -2.3841 -1.5056 3.6661 H 1 noname 0.0236 52 H29 -0.8695 -0.6192 3.3687 H 1 noname 0.0236 53 H30 -5.6658 6.7988 3.7516 H 1 noname 0.2104 @BOND 1 1 9 1 2 1 13 1 3 9 2 1 4 2 44 1 5 3 21 1 6 3 53 1 7 4 5 1 8 4 8 1 9 4 9 1 10 4 16 1 11 5 7 1 12 5 11 1 13 5 24 1 14 6 7 1 15 6 10 1 16 6 12 1 17 6 17 1 18 7 14 2 19 8 10 1 20 8 25 1 21 8 26 1 22 9 18 1 23 10 27 1 24 10 28 1 25 11 13 1 26 11 29 1 27 11 30 1 28 12 15 1 29 12 31 1 30 12 32 1 31 13 19 1 32 13 33 1 33 14 15 1 34 14 20 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 17 41 1 43 18 19 2 44 18 42 1 45 19 21 1 46 20 22 1 47 20 23 1 48 20 43 1 49 21 45 1 50 21 46 1 51 22 48 1 52 22 49 1 53 22 50 1 54 23 47 1 55 23 51 1 56 23 52 1 @SUBSTRUCTURE 1 noname 1