@MOLECULE 56842683 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1772 2.4278 -0.0907 O.3 1 noname -0.1451 2 O2 6.3879 2.4240 1.5648 O.3 1 noname -0.3932 3 O3 1.6636 -1.1830 -0.2870 O.3 1 noname -0.2814 4 O4 1.6183 3.5625 -0.7491 O.2 1 noname -0.2513 5 C1 3.4589 1.2955 -0.7332 C.3 1 noname 0.0200 6 C2 4.3030 1.8129 0.4794 C.3 1 noname -0.0160 7 C3 1.9480 1.2541 -0.4085 C.2 1 noname 0.1102 8 C4 5.8452 1.9381 0.3459 C.3 1 noname 0.0522 9 C5 4.0624 0.0408 -1.3241 C.2 1 noname -0.0515 10 C6 1.1900 0.0712 -0.0906 C.2 1 noname 0.0187 11 C7 1.1563 2.4500 -0.4217 C.2 1 noname 0.1307 12 C8 -0.1539 0.0838 0.3624 C.2 1 noname 0.0123 13 C9 6.4431 0.5649 0.0330 C.3 1 noname -0.0389 14 C10 4.4284 -0.0263 -2.7046 C.2 1 noname -0.0550 15 C11 4.2570 -1.1439 -0.5365 C.2 1 noname -0.0550 16 C12 -0.8681 1.3194 0.2983 C.2 1 noname 0.0294 17 C13 4.7114 -1.2725 -3.3201 C.2 1 noname -0.0600 18 C14 4.5388 -2.3857 -1.1502 C.2 1 noname -0.0600 19 C15 -0.8274 -1.1058 0.8224 C.2 1 noname -0.0245 20 C16 -2.2692 1.3774 0.5912 C.2 1 noname -0.0111 21 C17 4.7508 -2.4564 -2.5491 C.2 1 noname -0.0615 22 C18 -2.2108 -1.0381 1.1309 C.2 1 noname -0.0562 23 C19 -2.9311 0.1853 0.9957 C.2 1 noname -0.0436 24 H1 3.5670 2.0839 -1.4822 H 1 noname 0.0406 25 H2 3.8909 2.7584 0.8319 H 1 noname 0.0302 26 H3 4.1641 1.0875 1.2810 H 1 noname 0.0302 27 H4 6.0850 2.6311 -0.4605 H 1 noname 0.0597 28 H5 6.0265 0.1919 -0.9027 H 1 noname 0.0256 29 H6 6.2033 -0.1281 0.8393 H 1 noname 0.0256 30 H7 7.5255 0.6528 -0.0607 H 1 noname 0.0256 31 H8 4.4600 0.8114 -3.2865 H 1 noname 0.0625 32 H9 4.1003 -1.1226 0.4794 H 1 noname 0.0625 33 H10 6.0050 3.3035 1.7652 H 1 noname 0.2104 34 H11 4.8874 -1.3145 -4.3239 H 1 noname 0.0622 35 H12 4.5895 -3.2329 -0.5844 H 1 noname 0.0622 36 H13 -0.3168 -1.9829 0.9244 H 1 noname 0.0630 37 H14 -2.7816 2.2557 0.5112 H 1 noname 0.0650 38 H15 4.9306 -3.3552 -2.9966 H 1 noname 0.0622 39 H16 1.0748 -1.6610 -0.9078 H 1 noname 0.2182 40 H17 -2.6962 -1.8752 1.4534 H 1 noname 0.0622 41 H18 -3.9320 0.2056 1.1913 H 1 noname 0.0623 @BOND 1 1 11 1 2 1 16 1 3 8 2 1 4 2 33 1 5 3 10 1 6 3 39 1 7 4 11 2 8 5 6 1 9 5 7 1 10 5 9 1 11 5 24 1 12 6 8 1 13 6 25 1 14 6 26 1 15 7 10 2 16 7 11 1 17 8 13 1 18 8 27 1 19 9 14 2 20 9 15 1 21 10 12 1 22 12 16 1 23 12 19 2 24 13 28 1 25 13 29 1 26 13 30 1 27 14 17 1 28 14 31 1 29 15 18 2 30 15 32 1 31 16 20 2 32 17 21 2 33 17 34 1 34 18 21 1 35 18 35 1 36 19 22 1 37 19 36 1 38 20 23 1 39 20 37 1 40 21 38 1 41 22 23 2 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1