@MOLECULE DB04376 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 2.4746 -0.9122 -0.8256 O.2 1 noname -0.2889 2 C1 1.6536 0.0287 -0.8819 C.2 1 noname 0.1106 3 C2 1.9429 1.4246 -0.9997 C.2 1 noname 0.0343 4 C3 0.1294 -0.0699 -0.8393 C.3 1 noname 0.1398 5 C4 0.8656 2.1712 -0.8433 C.2 1 noname -0.0337 6 C5 3.2477 1.9503 -1.2571 C.3 1 noname -0.0365 7 O2 -0.2370 -0.8935 0.2521 O.3 1 noname -0.3805 8 C6 -0.3098 1.3913 -0.5597 C.3 1 noname 0.0440 9 C7 -0.2337 -0.7751 -2.1650 C.3 1 noname 0.0076 10 C8 -1.6481 1.9543 -1.1467 C.3 1 noname 0.0861 11 C9 -1.6009 -0.8721 -2.6036 C.2 1 noname -0.0562 12 O3 -1.4445 2.4308 -2.4822 O.3 1 noname -0.3880 13 C10 -2.7665 0.8498 -1.2060 C.3 1 noname 0.0134 14 C11 -2.1249 3.2189 -0.3315 C.3 1 noname 0.0150 15 C12 -2.6880 -0.2167 -2.1809 C.2 1 noname -0.0655 16 C13 -1.8335 -1.8149 -3.6534 C.3 1 noname 0.0644 17 C14 -3.6238 0.5974 0.0726 C.3 1 noname 0.0087 18 C15 -3.6294 3.3069 0.1059 C.3 1 noname 0.0899 19 C16 -1.7393 4.4901 -1.0906 C.3 1 noname -0.0571 20 O4 -1.6869 -1.1698 -4.9099 O.3 1 noname -0.3919 21 C17 -4.2419 1.9457 0.5771 C.3 1 noname 0.1136 22 C18 -3.0505 1.3212 1.2511 C.3 1 noname 0.0037 23 O5 -3.7662 4.2706 1.1398 O.3 1 noname -0.3895 24 O6 -5.5098 1.8354 1.2069 O.3 1 noname -0.2006 25 C19 -3.4981 0.6306 2.5409 C.3 1 noname -0.0566 26 C20 -1.6105 1.7523 0.9656 C.3 1 noname -0.0566 27 C21 -6.6387 1.9286 0.4725 C.2 1 noname 0.1411 28 O7 -7.7548 1.8315 1.0269 O.2 1 noname -0.2546 29 C22 -6.5560 2.1427 -0.9694 C.3 1 noname 0.0221 30 H1 0.9353 3.2552 -0.9335 H 1 noname 0.0585 31 H2 3.7508 2.1529 -0.3117 H 1 noname 0.0281 32 H3 3.8260 1.2238 -1.8280 H 1 noname 0.0281 33 H4 3.1608 2.8748 -1.8280 H 1 noname 0.0281 34 H5 -0.1523 -1.8158 -0.0003 H 1 noname 0.2115 35 H6 -0.5633 1.4998 0.4949 H 1 noname 0.0411 36 H7 0.2277 -0.1810 -2.9539 H 1 noname 0.0348 37 H8 0.0488 -1.8196 -2.0334 H 1 noname 0.0348 38 H9 -1.3536 1.6837 -3.0782 H 1 noname 0.2109 39 H10 -3.4505 1.2816 -1.9367 H 1 noname 0.0380 40 H11 -1.5902 3.1403 0.6151 H 1 noname 0.0357 41 H12 -3.5883 -0.5837 -2.6739 H 1 noname 0.0580 42 H13 -1.0411 -2.5608 -3.5907 H 1 noname 0.0611 43 H14 -2.8770 -2.1208 -3.5791 H 1 noname 0.0611 44 H15 -3.9787 -0.4180 -0.1041 H 1 noname 0.0347 45 H16 -4.2195 3.6862 -0.7284 H 1 noname 0.0635 46 H17 -1.4997 5.2800 -0.3787 H 1 noname 0.0235 47 H18 -0.8701 4.2897 -1.7170 H 1 noname 0.0235 48 H19 -2.5734 4.8064 -1.7170 H 1 noname 0.0235 49 H20 -1.6062 -1.8308 -5.6014 H 1 noname 0.2104 50 H21 -3.8776 3.8231 1.9817 H 1 noname 0.2105 51 H22 -3.4523 -0.4504 2.4089 H 1 noname 0.0237 52 H23 -2.8397 0.9251 3.3581 H 1 noname 0.0237 53 H24 -4.5212 0.9251 2.7745 H 1 noname 0.0237 54 H25 -1.0848 1.9096 1.9074 H 1 noname 0.0237 55 H26 -1.1052 0.9745 0.3930 H 1 noname 0.0237 56 H27 -1.6156 2.6797 0.3930 H 1 noname 0.0237 57 H28 -6.5268 1.1794 -1.4787 H 1 noname 0.0336 58 H29 -7.4283 2.7043 -1.3039 H 1 noname 0.0336 59 H30 -5.6513 2.7043 -1.2020 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 8 5 1 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 10 14 1 15 11 15 2 16 11 16 1 17 13 17 1 18 13 15 1 19 14 18 1 20 14 19 1 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 18 21 1 26 21 24 1 27 21 22 1 28 22 25 1 29 22 26 1 30 24 27 1 31 27 28 2 32 27 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 26 56 1 60 29 57 1 61 29 58 1 62 29 59 1 @SUBSTRUCTURE 1 noname 1