@MOLECULE DB03785 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 0.3229 5.4821 -2.4318 O.2 1 noname -0.2529 2 C1 0.4242 4.2793 -2.1071 C.2 1 noname 0.1425 3 O2 -0.2776 3.8020 -1.0573 O.3 1 noname -0.2034 4 C2 1.3016 3.3905 -2.8633 C.3 1 noname 0.0420 5 C3 -0.1622 2.4310 -0.6873 C.3 1 noname 0.0750 6 C4 2.7379 3.9136 -2.7964 C.3 1 noname -0.0442 7 C5 0.8439 3.3423 -4.3225 C.3 1 noname -0.0531 8 C6 -1.5095 1.6320 -0.7409 C.3 1 noname 0.0139 9 C7 0.4084 2.3388 0.7567 C.3 1 noname -0.0194 10 C8 3.1956 3.9619 -1.3373 C.3 1 noname -0.0646 11 C9 -2.4396 1.8487 0.4178 C.2 1 noname -0.0614 12 C10 -2.2139 1.5495 -2.1259 C.3 1 noname -0.0259 13 C11 -0.6038 2.7279 1.8869 C.3 1 noname -0.0231 14 C12 -3.7493 1.4567 0.3082 C.2 1 noname -0.0648 15 C13 -1.9918 2.3576 1.5845 C.2 1 noname -0.0677 16 C14 -3.4630 0.6008 -1.9949 C.3 1 noname -0.0223 17 C15 -1.2426 0.9742 -3.1586 C.3 1 noname -0.0467 18 C16 -0.5219 4.2122 2.2624 C.3 1 noname -0.0589 19 C17 -4.2542 0.8689 -0.7896 C.2 1 noname -0.0737 20 C18 -2.9977 -0.8567 -1.9859 C.3 1 noname -0.0587 21 C19 -1.9353 0.8931 -4.5204 C.3 1 noname -0.0266 22 C20 -0.9640 0.3178 -5.5532 C.3 1 noname 0.0566 23 O3 -1.6068 0.2425 -6.8171 O.3 1 noname -0.3929 24 C21 0.2640 1.2243 -5.6588 C.3 1 noname -0.0003 25 C22 1.2353 0.6490 -6.6915 C.3 1 noname 0.0659 26 O4 2.3750 1.4903 -6.7895 O.3 1 noname -0.3923 27 C23 1.6712 -0.7517 -6.2568 C.3 1 noname 0.0596 28 C24 2.5981 -1.3007 -7.2423 C.2 1 noname 0.1361 29 O5 3.0790 -2.4429 -7.0796 O.2 1 noname -0.2551 30 O6 2.9357 -0.5746 -8.3292 O.3 1 noname -0.2182 31 H1 1.2286 2.4049 -2.4036 H 1 noname 0.0406 32 H2 0.5142 2.0673 -1.4608 H 1 noname 0.0616 33 H3 3.3648 3.1769 -3.2987 H 1 noname 0.0272 34 H4 2.7146 4.9434 -3.1531 H 1 noname 0.0272 35 H5 0.7448 2.3036 -4.6380 H 1 noname 0.0238 36 H6 -0.1189 3.8444 -4.4180 H 1 noname 0.0238 37 H7 1.5795 3.8444 -4.9508 H 1 noname 0.0238 38 H8 -1.1939 0.6061 -0.5511 H 1 noname 0.0382 39 H9 0.6365 1.2845 0.9132 H 1 noname 0.0299 40 H10 1.2048 3.0815 0.8034 H 1 noname 0.0299 41 H11 3.3140 2.9462 -0.9599 H 1 noname 0.0231 42 H12 4.1486 4.4869 -1.2727 H 1 noname 0.0231 43 H13 2.4503 4.4869 -0.7399 H 1 noname 0.0231 44 H14 -2.5084 2.5445 -2.4594 H 1 noname 0.0316 45 H15 -0.3601 2.1271 2.7631 H 1 noname 0.0344 46 H16 -4.4296 1.6222 1.1436 H 1 noname 0.0622 47 H17 -2.7896 2.4751 2.3179 H 1 noname 0.0581 48 H18 -4.1600 0.7826 -2.8129 H 1 noname 0.0346 49 H19 -0.4301 1.6934 -3.2612 H 1 noname 0.0271 50 H20 -1.0286 -0.0499 -2.8530 H 1 noname 0.0271 51 H21 -0.5164 4.3126 3.3478 H 1 noname 0.0236 52 H22 0.3930 4.6406 1.8532 H 1 noname 0.0236 53 H23 -1.3843 4.7385 1.8532 H 1 noname 0.0236 54 H24 -5.3091 0.6087 -0.7021 H 1 noname 0.0578 55 H25 -2.8891 -1.1970 -0.9561 H 1 noname 0.0236 56 H26 -3.7341 -1.4763 -2.4975 H 1 noname 0.0236 57 H27 -2.0385 -0.9350 -2.4975 H 1 noname 0.0236 58 H28 -2.7479 0.1738 -4.4178 H 1 noname 0.0293 59 H29 -2.1493 1.9172 -4.8261 H 1 noname 0.0293 60 H30 -0.6828 -0.7064 -5.3079 H 1 noname 0.0601 61 H31 -1.7300 -0.6783 -7.0591 H 1 noname 0.2104 62 H32 -0.0832 2.1800 -6.0515 H 1 noname 0.0319 63 H33 0.7696 1.1829 -4.6940 H 1 noname 0.0319 64 H34 0.7952 0.6374 -7.6886 H 1 noname 0.0606 65 H35 2.6821 1.7170 -5.9086 H 1 noname 0.2104 66 H36 2.2420 -0.6473 -5.3341 H 1 noname 0.0399 67 H37 0.7907 -1.3936 -6.2833 H 1 noname 0.0399 68 H38 3.1601 -1.1656 -9.0517 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 11 14 1 14 11 15 2 15 12 16 1 16 12 17 1 17 13 18 1 18 13 15 1 19 14 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 21 22 1 24 22 23 1 25 22 24 1 26 24 25 1 27 25 26 1 28 25 27 1 29 27 28 1 30 28 29 2 31 28 30 1 32 4 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 7 37 1 39 8 38 1 40 9 39 1 41 9 40 1 42 10 41 1 43 10 42 1 44 10 43 1 45 12 44 1 46 13 45 1 47 14 46 1 48 15 47 1 49 16 48 1 50 17 49 1 51 17 50 1 52 18 51 1 53 18 52 1 54 18 53 1 55 19 54 1 56 20 55 1 57 20 56 1 58 20 57 1 59 21 58 1 60 21 59 1 61 22 60 1 62 23 61 1 63 24 62 1 64 24 63 1 65 25 64 1 66 26 65 1 67 27 66 1 68 27 67 1 69 30 68 1 @SUBSTRUCTURE 1 noname 1