@MOLECULE 66799442 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1199 -1.8524 -1.3933 O.3 1 noname -0.2566 2 O2 -3.4449 -3.8869 -0.2433 O.3 1 noname -0.2006 3 O3 -1.6374 -0.7726 -4.0381 O.3 1 noname -0.1425 4 O4 -5.5600 -3.9266 -0.9964 O.2 1 noname -0.2546 5 O5 -3.6525 -0.2450 -4.8676 O.2 1 noname -0.2507 6 N1 1.8988 -0.5613 1.7385 N.3 1 noname -0.3023 7 C1 -0.5491 -1.4634 0.4644 C.3 1 noname 0.0369 8 C2 0.2523 -2.4892 1.3345 C.3 1 noname 0.0052 9 C3 1.7451 -1.9949 1.2717 C.3 1 noname 0.0206 10 C4 -1.9734 -1.9287 0.0263 C.3 1 noname 0.1052 11 C5 -0.5303 -0.0145 1.0852 C.3 1 noname -0.0273 12 C6 0.0501 -1.4574 -0.8724 C.2 1 noname -0.0101 13 C7 2.3428 -2.0270 -0.1770 C.3 1 noname 0.0179 14 C8 0.6824 0.2718 2.0109 C.3 1 noname -0.0008 15 C9 1.4109 -1.5275 -1.2102 C.2 1 noname -0.0421 16 C10 -2.3284 -3.3740 0.5110 C.3 1 noname 0.1129 17 C11 0.0261 -3.8717 0.8914 C.2 1 noname -0.0718 18 C12 -0.9242 -1.4656 -1.8534 C.2 1 noname 0.0443 19 C13 -1.1981 -4.2748 0.4713 C.2 1 noname -0.0646 20 C14 2.8834 -0.4360 2.8270 C.3 1 noname -0.0130 21 C15 1.7655 -1.2525 -2.5541 C.2 1 noname -0.0595 22 C16 -0.6226 -1.0926 -3.1725 C.2 1 noname 0.0270 23 C17 0.7539 -1.0011 -3.5211 C.2 1 noname -0.0106 24 C18 -4.7095 -3.3694 -0.2514 C.2 1 noname 0.1411 25 C19 -5.1118 -2.2056 0.5665 C.3 1 noname 0.0221 26 C20 -2.8897 -0.2054 -3.8919 C.2 1 noname 0.1579 27 C21 -3.3546 0.5228 -2.7132 C.3 1 noname 0.0224 28 H1 -0.0951 -2.4415 2.3814 H 1 noname 0.0372 29 H2 2.3259 -2.7064 1.8725 H 1 noname 0.0476 30 H3 -2.6633 -1.1903 0.3900 H 1 noname 0.0649 31 H4 -1.4136 0.1555 1.7078 H 1 noname 0.0290 32 H5 -0.5717 0.7535 0.3002 H 1 noname 0.0290 33 H6 2.5695 -3.0658 -0.4402 H 1 noname 0.0332 34 H7 3.2590 -1.4393 -0.2254 H 1 noname 0.0332 35 H8 0.3511 0.1057 3.0448 H 1 noname 0.0430 36 H9 0.9360 1.3331 1.8983 H 1 noname 0.0430 37 H10 -2.6214 -3.3672 1.5667 H 1 noname 0.0683 38 H11 0.7627 -4.5328 0.8813 H 1 noname 0.0577 39 H12 -1.3328 -5.2174 0.1720 H 1 noname 0.0601 40 H13 3.0273 0.6047 3.1217 H 1 noname 0.0394 41 H14 2.5198 -1.0075 3.6826 H 1 noname 0.0394 42 H15 3.8418 -0.8350 2.4989 H 1 noname 0.0394 43 H16 2.7486 -1.2491 -2.8254 H 1 noname 0.0626 44 H17 1.0233 -0.7465 -4.4692 H 1 noname 0.0651 45 H18 -5.9974 -2.4241 1.1347 H 1 noname 0.0336 46 H19 -5.2422 -1.3511 -0.0889 H 1 noname 0.0336 47 H20 -4.3491 -1.9090 1.2925 H 1 noname 0.0336 48 H21 -4.2282 0.0209 -2.2972 H 1 noname 0.0336 49 H22 -3.6213 1.5409 -2.9969 H 1 noname 0.0336 50 H23 -2.5612 0.5498 -1.9664 H 1 noname 0.0336 @BOND 1 1 10 1 2 1 18 1 3 16 2 1 4 2 24 1 5 3 22 1 6 3 26 1 7 4 24 2 8 5 26 2 9 6 9 1 10 6 14 1 11 6 20 1 12 7 8 1 13 7 10 1 14 7 11 1 15 7 12 1 16 8 9 1 17 8 17 1 18 8 28 1 19 9 13 1 20 9 29 1 21 10 16 1 22 10 30 1 23 11 14 1 24 11 31 1 25 11 32 1 26 12 15 2 27 12 18 1 28 13 15 1 29 13 33 1 30 13 34 1 31 14 35 1 32 14 36 1 33 15 21 1 34 16 19 1 35 16 37 1 36 17 19 2 37 17 38 1 38 18 22 2 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 21 23 2 44 21 43 1 45 22 23 1 46 23 44 1 47 24 25 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 27 1 52 27 48 1 53 27 49 1 54 27 50 1 @SUBSTRUCTURE 1 noname 1