@MOLECULE 58974096 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3698 0.2315 -0.4063 O.3 1 noname -0.2458 2 O2 -2.0420 2.0523 1.1138 O.3 1 noname -0.3874 3 O3 -1.2666 2.7383 3.7896 O.3 1 noname -0.3878 4 O4 0.7039 4.7425 2.9813 O.3 1 noname -0.3934 5 O5 4.3233 1.6874 -0.8368 O.2 1 noname -0.2975 6 O6 -2.6406 -1.1486 -0.9532 O.3 1 noname -0.2093 7 O7 -1.4316 -3.0179 -0.7243 O.2 1 noname -0.2460 8 N1 2.5936 0.6702 0.1890 N.3 1 noname -0.0756 9 N2 2.4635 -1.5588 1.7698 N.2 1 noname -0.2579 10 N3 4.3951 -2.2046 2.6511 N.3 1 noname -0.1337 11 N4 3.0711 -0.8863 3.8824 N.3 1 noname -0.1337 12 C1 0.1796 1.1507 0.5622 C.3 1 noname 0.1111 13 C2 1.5200 0.5644 1.1286 C.3 1 noname 0.0696 14 C3 -0.8513 1.5111 1.6958 C.3 1 noname 0.1105 15 C4 1.2604 -0.8636 1.6659 C.3 1 noname 0.0923 16 C5 -0.3140 2.5371 2.7563 C.3 1 noname 0.1056 17 C6 0.2825 -1.6111 0.9333 C.2 1 noname 0.0376 18 C7 -0.4911 -1.0530 -0.0280 C.2 1 noname 0.0648 19 C8 -0.0002 3.9036 2.0979 C.3 1 noname 0.0718 20 C9 3.4661 1.7260 0.0625 C.2 1 noname 0.0379 21 C10 -1.5002 -1.7770 -0.5996 C.2 1 noname 0.1193 22 C11 3.2807 -1.5407 2.7614 C.2 1 noname -0.1418 23 C12 3.4716 2.9553 0.8491 C.3 1 noname 0.0095 24 H1 0.3931 2.0204 -0.0615 H 1 noname 0.0654 25 H2 1.8792 1.0558 2.0186 H 1 noname 0.0523 26 H3 -1.1461 0.5764 2.2023 H 1 noname 0.0656 27 H4 0.7846 -0.7618 2.6510 H 1 noname 0.0615 28 H5 0.5436 2.1325 3.3067 H 1 noname 0.0652 29 H6 2.6938 -0.0856 -0.4123 H 1 noname 0.1315 30 H7 0.1304 -2.5405 1.2346 H 1 noname 0.0628 31 H8 -0.9125 4.3456 1.7184 H 1 noname 0.0591 32 H9 0.6400 3.8026 1.2529 H 1 noname 0.0591 33 H10 -2.3508 1.3990 0.4550 H 1 noname 0.2106 34 H11 -1.3829 1.8372 4.1730 H 1 noname 0.2106 35 H12 2.5475 3.4311 0.5984 H 1 noname 0.0324 36 H13 3.4764 2.7074 1.9105 H 1 noname 0.0324 37 H14 4.2882 3.6128 0.5512 H 1 noname 0.0324 38 H15 0.8894 5.5982 2.5411 H 1 noname 0.2101 39 H16 4.9125 -2.1053 3.4656 H 1 noname 0.1267 40 H17 4.1991 -3.1433 2.5050 H 1 noname 0.1267 41 H18 3.8230 -1.0203 4.4804 H 1 noname 0.1267 42 H19 2.2612 -1.2157 4.3025 H 1 noname 0.1267 43 H20 -3.4281 -1.6862 -1.1612 H 1 noname 0.2217 @BOND 1 1 12 1 2 1 18 1 3 14 2 1 4 2 33 1 5 16 3 1 6 3 34 1 7 4 19 1 8 4 38 1 9 5 20 2 10 6 21 1 11 6 43 1 12 7 21 2 13 13 8 1 14 8 20 1 15 8 29 1 16 15 9 1 17 9 22 2 18 10 22 1 19 10 39 1 20 10 40 1 21 11 22 1 22 11 41 1 23 11 42 1 24 12 13 1 25 12 14 1 26 12 24 1 27 13 15 1 28 13 25 1 29 14 16 1 30 14 26 1 31 15 17 1 32 15 27 1 33 16 19 1 34 16 28 1 35 17 18 2 36 17 30 1 37 18 21 1 38 19 31 1 39 19 32 1 40 20 23 1 41 23 35 1 42 23 36 1 43 23 37 1 @SUBSTRUCTURE 1 noname 1