@MOLECULE 91511538 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -7.4564 -5.8492 -2.3566 O.3 1 noname -0.3900 2 O2 -4.2602 -0.9792 -0.7083 O.2 1 noname -0.2950 3 O3 -1.7566 0.4848 2.6545 O.3 1 noname -0.2138 4 O4 0.2088 -0.3464 1.9342 O.2 1 noname -0.2493 5 N1 -2.6630 -1.5939 0.9842 N.3 1 noname -0.0701 6 C1 -5.8675 -5.1918 -0.6687 C.3 1 noname -0.0129 7 C2 -6.8449 -4.0966 -0.1413 C.3 1 noname -0.0470 8 C3 -4.3379 -5.0518 -0.4133 C.3 1 noname -0.0470 9 C4 -4.8056 -2.7928 0.8740 C.3 1 noname 0.0327 10 C5 -6.1890 -2.7294 0.1383 C.3 1 noname -0.0418 11 C6 -4.0072 -4.1522 0.8009 C.3 1 noname -0.0418 12 C7 -6.1164 -5.4219 -2.1607 C.3 1 noname 0.0621 13 C8 -5.8804 -4.1172 -2.9243 C.3 1 noname -0.0361 14 C9 -5.1577 -6.4961 -2.6780 C.3 1 noname -0.0361 15 C10 -3.9336 -1.6923 0.2649 C.2 1 noname 0.0424 16 C11 -1.6711 -0.6885 0.4327 C.3 1 noname 0.1039 17 C12 -0.7106 -1.4518 -0.5261 C.3 1 noname -0.0024 18 C13 -1.0120 -0.1656 1.7353 C.2 1 noname 0.1442 19 C14 0.2770 -0.5681 -1.1566 C.2 1 noname -0.0540 20 C15 1.5412 -0.4187 -0.4873 C.2 1 noname -0.0566 21 C16 -0.0593 0.1917 -2.3329 C.2 1 noname -0.0566 22 C17 2.4618 0.5636 -0.9674 C.2 1 noname -0.0604 23 C18 0.8715 1.1703 -2.8061 C.2 1 noname -0.0604 24 C19 2.1042 1.3487 -2.1043 C.2 1 noname -0.0616 25 H1 -6.1922 -6.1023 -0.1652 H 1 noname 0.0332 26 H2 -7.6636 -3.9687 -0.8495 H 1 noname 0.0270 27 H3 -7.2074 -4.4572 0.8213 H 1 noname 0.0270 28 H4 -3.9027 -6.0398 -0.2627 H 1 noname 0.0270 29 H5 -3.9210 -4.5557 -1.2898 H 1 noname 0.0270 30 H6 -4.9675 -2.5075 1.9115 H 1 noname 0.0397 31 H7 -6.8766 -2.1067 0.7106 H 1 noname 0.0274 32 H8 -5.9852 -2.2927 -0.8394 H 1 noname 0.0274 33 H9 -4.1614 -4.7141 1.7221 H 1 noname 0.0274 34 H10 -2.9384 -3.9383 0.8051 H 1 noname 0.0274 35 H11 -4.8519 -3.7892 -2.7739 H 1 noname 0.0259 36 H12 -6.5634 -3.3518 -2.5557 H 1 noname 0.0259 37 H13 -6.0578 -4.2811 -3.9872 H 1 noname 0.0259 38 H14 -4.1292 -6.1681 -2.5276 H 1 noname 0.0259 39 H15 -5.3258 -7.4256 -2.1341 H 1 noname 0.0259 40 H16 -5.3351 -6.6600 -3.7409 H 1 noname 0.0259 41 H17 -7.6158 -5.9966 -3.3123 H 1 noname 0.2108 42 H18 -2.4921 -2.1077 1.7890 H 1 noname 0.1318 43 H19 -2.1195 0.1652 -0.0797 H 1 noname 0.0581 44 H20 -1.2924 -1.9556 -1.2979 H 1 noname 0.0337 45 H21 -0.2073 -2.1841 0.1052 H 1 noname 0.0337 46 H22 1.7764 -1.0029 0.3150 H 1 noname 0.0625 47 H23 -0.9426 0.0355 -2.8186 H 1 noname 0.0625 48 H24 -1.3462 1.1714 3.2207 H 1 noname 0.2213 49 H25 3.3604 0.7013 -0.5047 H 1 noname 0.0622 50 H26 0.6589 1.7315 -3.6309 H 1 noname 0.0622 51 H27 2.7535 2.0652 -2.4289 H 1 noname 0.0622 @BOND 1 1 12 1 2 1 41 1 3 2 15 2 4 3 18 1 5 3 48 1 6 4 18 2 7 5 15 1 8 16 5 1 9 5 42 1 10 6 7 1 11 6 8 1 12 6 12 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 8 11 1 18 8 28 1 19 8 29 1 20 9 10 1 21 9 11 1 22 9 15 1 23 9 30 1 24 10 31 1 25 10 32 1 26 11 33 1 27 11 34 1 28 12 13 1 29 12 14 1 30 13 35 1 31 13 36 1 32 13 37 1 33 14 38 1 34 14 39 1 35 14 40 1 36 16 17 1 37 16 18 1 38 16 43 1 39 17 19 1 40 17 44 1 41 17 45 1 42 19 20 2 43 19 21 1 44 20 22 1 45 20 46 1 46 21 23 2 47 21 47 1 48 22 24 2 49 22 49 1 50 23 24 1 51 23 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1