@MOLECULE DB07225 57 57 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7202 -0.3370 -0.3844 O.2 1 noname -0.2423 2 C1 -1.6596 0.3221 -0.3270 C.2 1 noname 0.1567 3 O2 -1.3223 1.1476 -1.3405 O.3 1 noname -0.1981 4 C2 -0.7858 0.1992 0.8362 C.3 1 noname 0.1786 5 C3 -1.7335 0.8489 -2.6664 C.3 1 noname 0.0537 6 O3 0.4896 -0.2686 0.4227 O.3 1 noname -0.3485 7 C4 0.4186 1.1279 0.6696 C.3 1 noname 0.1675 8 C5 -1.2238 1.9354 -3.6155 C.3 1 noname -0.0409 9 C6 0.9926 1.4203 1.9798 C.2 1 noname 0.0567 10 O4 1.9917 2.1658 2.0722 O.2 1 noname -0.2849 11 N1 0.4484 0.8895 3.0833 N.3 1 noname -0.0614 12 C7 1.0027 1.1718 4.3486 C.3 1 noname 0.0903 13 C8 2.4558 0.6945 4.3868 C.2 1 noname 0.0498 14 C9 0.2360 0.4805 5.3810 C.3 1 noname -0.0201 15 O5 3.3768 1.5119 4.6018 O.2 1 noname -0.2898 16 N2 2.7413 -0.5999 4.1899 N.3 1 noname -0.0653 17 C10 -1.2171 0.9579 5.3428 C.3 1 noname -0.0516 18 C11 0.8375 0.7869 6.7541 C.3 1 noname -0.0605 19 C12 4.0804 -1.0398 4.2251 C.3 1 noname 0.1025 20 C13 -2.0205 0.2334 6.4247 C.3 1 noname -0.0650 21 C14 4.8838 -0.3153 3.1432 C.2 1 noname 0.1441 22 C15 4.1264 -2.4790 3.9838 C.3 1 noname -0.0190 23 O6 5.8644 0.3918 3.4610 O.2 1 noname -0.2493 24 O7 4.5337 -0.4397 1.8453 O.3 1 noname -0.2138 25 C16 3.3230 -3.2034 5.0657 C.3 1 noname -0.0515 26 C17 5.5795 -2.9563 4.0220 C.3 1 noname -0.0605 27 C18 3.3712 -4.7116 4.8128 C.3 1 noname -0.0650 28 H1 -1.5029 -0.0615 1.6145 H 1 noname 0.0747 29 H2 -1.2333 -0.0850 -2.9226 H 1 noname 0.0570 30 H3 -2.8223 0.8977 -2.6511 H 1 noname 0.0570 31 H4 0.6685 2.0357 0.1204 H 1 noname 0.0735 32 H5 -0.8319 2.7704 -3.0348 H 1 noname 0.0254 33 H6 -0.4324 1.5268 -4.2439 H 1 noname 0.0254 34 H7 -2.0438 2.2828 -4.2439 H 1 noname 0.0254 35 H8 -0.3578 0.2927 2.9645 H 1 noname 0.1319 36 H9 0.9047 2.2478 4.4930 H 1 noname 0.0569 37 H10 0.2974 -0.5856 5.1625 H 1 noname 0.0321 38 H11 1.9680 -1.2269 4.0195 H 1 noname 0.1319 39 H12 -1.2085 2.0142 5.6116 H 1 noname 0.0267 40 H13 -1.6266 0.6430 4.3830 H 1 noname 0.0267 41 H14 1.0630 -0.1472 7.2686 H 1 noname 0.0234 42 H15 1.7543 1.3631 6.6288 H 1 noname 0.0234 43 H16 0.1239 1.3631 7.3430 H 1 noname 0.0234 44 H17 4.4436 -0.8360 5.2324 H 1 noname 0.0581 45 H18 -1.9212 -0.8438 6.2910 H 1 noname 0.0230 46 H19 -1.6418 0.5139 7.4076 H 1 noname 0.0230 47 H20 -3.0709 0.5139 6.3464 H 1 noname 0.0230 48 H21 3.6901 -2.6505 2.9998 H 1 noname 0.0321 49 H22 4.4725 -1.3705 1.6182 H 1 noname 0.2213 50 H23 3.8366 -3.0262 6.0107 H 1 noname 0.0267 51 H24 2.2840 -2.8971 4.9443 H 1 noname 0.0267 52 H25 5.9002 -3.0617 5.0584 H 1 noname 0.0234 53 H26 5.6591 -3.9192 3.5174 H 1 noname 0.0234 54 H27 6.2146 -2.2281 3.5174 H 1 noname 0.0234 55 H28 3.3881 -5.2395 5.7663 H 1 noname 0.0230 56 H29 2.4904 -5.0133 4.2460 H 1 noname 0.0230 57 H30 4.2695 -4.9565 4.2460 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 9 10 2 11 9 11 1 12 12 11 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 19 16 1 20 17 20 1 21 19 21 1 22 19 22 1 23 21 23 2 24 21 24 1 25 22 25 1 26 22 26 1 27 25 27 1 28 4 28 1 29 5 29 1 30 5 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 8 34 1 35 11 35 1 36 12 36 1 37 14 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 18 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 22 48 1 49 24 49 1 50 25 50 1 51 25 51 1 52 26 52 1 53 26 53 1 54 26 54 1 55 27 55 1 56 27 56 1 57 27 57 1 @SUBSTRUCTURE 1 noname 1