@MOLECULE DB04240 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 3.0260 2.7088 2.1701 O.2 1 noname -0.2941 2 C1 2.0142 2.8658 1.4478 C.2 1 noname 0.1080 3 C2 0.7864 2.1588 1.6982 C.2 1 noname 0.0175 4 C3 2.2146 3.7441 0.2656 C.3 1 noname 0.0169 5 C4 0.6312 1.2398 2.7880 C.2 1 noname 0.0579 6 C5 -0.2917 2.3088 0.7705 C.2 1 noname -0.0007 7 C6 0.9324 4.2001 -0.5050 C.3 1 noname 0.0036 8 O2 1.5461 1.2201 3.7984 O.3 1 noname -0.2735 9 C7 -0.4956 0.3730 2.8086 C.2 1 noname 0.0065 10 C8 -1.4363 1.5132 0.8107 C.2 1 noname -0.0434 11 C9 -0.3146 3.2937 -0.3379 C.3 1 noname -0.0208 12 C10 0.5319 5.7112 -0.4847 C.3 1 noname 0.1218 13 C11 -0.6970 -0.6630 3.7751 C.2 1 noname 0.0167 14 C12 -1.5065 0.5282 1.8049 C.2 1 noname -0.0209 15 O3 1.6186 6.6029 -0.7187 O.3 1 noname -0.3731 16 C13 -0.3574 6.2357 0.5847 C.2 1 noname 0.1760 17 O4 0.2022 -0.8484 4.7724 O.3 1 noname -0.2807 18 C14 -1.8399 -1.5281 3.6745 C.2 1 noname -0.0211 19 C15 -2.6194 -0.3119 1.6881 C.2 1 noname -0.0566 20 C16 2.1832 6.3367 -1.9941 C.3 1 noname 0.0366 21 O5 -1.5278 6.5196 0.2397 O.2 1 noname -0.2772 22 C17 -0.0490 6.4816 2.0084 C.3 1 noname 0.1405 23 C18 -2.7765 -1.3445 2.6205 C.2 1 noname -0.0501 24 C19 -2.0139 -2.6023 4.7025 C.3 1 noname 0.0230 25 O6 -0.7754 5.5245 2.7554 O.3 1 noname -0.3824 26 C20 1.4399 6.4629 2.4096 C.3 1 noname 0.0844 27 C21 -2.7669 -2.0934 5.9413 C.3 1 noname -0.0494 28 C22 -2.5856 -3.9843 4.2992 C.3 1 noname -0.0583 29 O7 1.8369 5.3994 3.2839 O.3 1 noname -0.3901 30 C23 1.8158 7.8065 3.0376 C.3 1 noname -0.0359 31 C24 -1.9833 -0.9437 6.5778 C.3 1 noname -0.0648 32 H1 2.6583 4.6495 0.6798 H 1 noname 0.0354 33 H2 2.7838 3.1273 -0.4298 H 1 noname 0.0354 34 H3 1.3169 4.0438 -1.5129 H 1 noname 0.0342 35 H4 1.7521 0.3105 4.0258 H 1 noname 0.2182 36 H5 -2.2444 1.6556 0.0932 H 1 noname 0.0632 37 H6 -0.3644 2.6812 -1.2382 H 1 noname 0.0320 38 H7 -1.1395 3.9601 -0.0858 H 1 noname 0.0320 39 H8 -0.1099 5.8130 -1.3599 H 1 noname 0.0690 40 H9 0.3316 -1.7888 4.9159 H 1 noname 0.2182 41 H10 -3.3467 -0.1653 0.8896 H 1 noname 0.0629 42 H11 2.2497 5.2591 -2.1443 H 1 noname 0.0529 43 H12 1.5529 6.7733 -2.7688 H 1 noname 0.0529 44 H13 3.1805 6.7733 -2.0483 H 1 noname 0.0529 45 H14 -0.4204 7.4812 2.2339 H 1 noname 0.0711 46 H15 -3.6342 -2.0104 2.5252 H 1 noname 0.0626 47 H16 -0.9545 -2.7877 4.8797 H 1 noname 0.0350 48 H17 -0.6508 5.6886 3.6930 H 1 noname 0.2111 49 H18 2.0194 6.2212 1.5186 H 1 noname 0.0629 50 H19 -3.7085 -1.6730 5.5881 H 1 noname 0.0270 51 H20 -2.7713 -2.9082 6.6653 H 1 noname 0.0270 52 H21 -2.8220 -4.5557 5.1968 H 1 noname 0.0236 53 H22 -3.4909 -3.8446 3.7085 H 1 noname 0.0236 54 H23 -1.8461 -4.5250 3.7085 H 1 noname 0.0236 55 H24 1.7324 5.6792 4.1962 H 1 noname 0.2105 56 H25 1.7914 7.7194 4.1239 H 1 noname 0.0258 57 H26 2.8189 8.0889 2.7182 H 1 noname 0.0258 58 H27 1.1047 8.5684 2.7182 H 1 noname 0.0258 59 H28 -2.0380 -1.0239 7.6634 H 1 noname 0.0230 60 H29 -0.9414 -0.9953 6.2616 H 1 noname 0.0230 61 H30 -2.4122 0.0072 6.2616 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 7 4 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 7 11 1 13 9 13 2 14 9 14 1 15 10 14 1 16 12 15 1 17 12 16 1 18 13 17 1 19 13 18 1 20 14 19 2 21 15 20 1 22 16 21 2 23 16 22 1 24 18 23 2 25 18 24 1 26 19 23 1 27 22 25 1 28 22 26 1 29 24 27 1 30 24 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 4 32 1 35 4 33 1 36 7 34 1 37 8 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 17 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1