@MOLECULE DB02859 81 83 1 SMALL USER_CHARGES @ATOM 1 O1 2.9951 4.1857 0.0341 O.2 1 noname -0.2507 2 C1 3.0966 3.2722 -0.8130 C.2 1 noname 0.1464 3 O2 2.8382 3.5060 -2.2255 O.3 1 noname -0.1990 4 C2 3.5058 1.8261 -0.4122 C.3 1 noname 0.0988 5 C3 2.4370 4.8775 -2.4372 C.3 1 noname 0.0923 6 C4 2.3937 0.7121 -0.5834 C.3 1 noname 0.2070 7 C5 4.1853 1.8701 0.9885 C.3 1 noname -0.0477 8 C6 0.9964 5.2441 -2.0443 C.2 1 noname -0.0421 9 C7 2.5784 5.3298 -3.9087 C.3 1 noname -0.0218 10 O3 1.8520 0.7067 -1.9526 O.3 1 noname -0.3424 11 O4 1.3410 0.9956 0.3476 O.3 1 noname -0.3626 12 C8 2.9780 -0.7143 -0.2755 C.3 1 noname 0.1378 13 C9 0.7655 6.2203 -1.0821 C.2 1 noname -0.0488 14 C10 -0.0750 4.5995 -2.6514 C.2 1 noname -0.0488 15 C11 2.0233 4.3783 -4.9887 C.3 1 noname -0.0504 16 C12 0.8069 -0.2815 -2.2517 C.3 1 noname 0.0723 17 O5 4.1342 -0.9812 -1.0738 O.3 1 noname -0.3729 18 C13 1.9430 -1.8448 -0.5392 C.3 1 noname 0.0906 19 C14 -0.5369 6.5518 -0.7269 C.2 1 noname -0.0583 20 C15 -1.3774 4.9309 -2.2962 C.2 1 noname -0.0583 21 C16 1.6797 5.0332 -6.3507 C.3 1 noname -0.0506 22 C17 0.1939 -0.1296 -3.6724 C.3 1 noname 0.0008 23 C18 1.2647 -1.7489 -1.9246 C.3 1 noname 0.0118 24 C19 4.6321 -2.2754 -0.7680 C.3 1 noname 0.0364 25 O6 0.9354 -1.8381 0.4674 O.3 1 noname -0.3897 26 C20 -1.6083 5.9071 -1.3340 C.2 1 noname -0.0610 27 C21 0.2430 4.8448 -6.8896 C.3 1 noname -0.0238 28 C22 -0.4137 1.1316 -3.9011 C.2 1 noname -0.0722 29 C23 -1.0013 -1.0590 -3.9784 C.3 1 noname -0.0565 30 C24 2.1375 -2.4761 -2.9771 C.3 1 noname -0.0574 31 C25 -0.5579 3.5441 -6.6740 C.3 1 noname 0.0870 32 C26 -0.0220 1.9295 -4.8915 C.2 1 noname -0.0652 33 O7 -1.7733 3.6099 -7.4054 O.3 1 noname -0.3782 34 C27 -0.8522 3.0577 -5.2161 C.3 1 noname 0.1014 35 C28 -1.4863 3.7654 -8.7874 C.3 1 noname 0.0361 36 O8 -0.9401 4.0168 -4.1554 O.3 1 noname -0.3745 37 C29 -1.9858 4.9362 -4.4341 C.3 1 noname 0.0365 38 H1 4.2459 1.4953 -1.1409 H 1 noname 0.0463 39 H2 3.1541 5.3187 -1.7449 H 1 noname 0.0661 40 H3 4.3565 0.8532 1.3414 H 1 noname 0.0240 41 H4 5.1382 2.3941 0.9137 H 1 noname 0.0240 42 H5 3.5367 2.3941 1.6906 H 1 noname 0.0240 43 H6 1.9749 6.2339 -3.9890 H 1 noname 0.0297 44 H7 3.6519 5.3730 -4.0925 H 1 noname 0.0297 45 H8 1.6736 0.9060 1.2437 H 1 noname 0.2137 46 H9 3.3269 -0.7360 0.7569 H 1 noname 0.0688 47 H10 1.6057 6.7258 -0.6060 H 1 noname 0.0626 48 H11 0.1061 3.8340 -3.4059 H 1 noname 0.0626 49 H12 2.8312 3.6772 -5.1979 H 1 noname 0.0267 50 H13 1.0751 4.0147 -4.5926 H 1 noname 0.0267 51 H14 0.0228 0.0071 -1.5517 H 1 noname 0.0614 52 H15 2.4502 -2.8054 -0.4494 H 1 noname 0.0633 53 H16 -0.7179 7.3173 0.0277 H 1 noname 0.0622 54 H17 -2.2175 4.4254 -2.7722 H 1 noname 0.0622 55 H18 1.7797 6.1057 -6.1833 H 1 noname 0.0267 56 H19 2.3210 4.5328 -7.0762 H 1 noname 0.0267 57 H20 1.0618 -0.2610 -4.3187 H 1 noname 0.0369 58 H21 0.3258 -2.3025 -1.9295 H 1 noname 0.0354 59 H22 4.6800 -2.4000 0.3138 H 1 noname 0.0529 60 H23 3.9685 -3.0294 -1.1915 H 1 noname 0.0529 61 H24 5.6298 -2.3903 -1.1915 H 1 noname 0.0529 62 H25 1.3487 -1.8409 1.3339 H 1 noname 0.2105 63 H26 -2.6295 6.1670 -1.0555 H 1 noname 0.0622 64 H27 -0.3380 5.6002 -6.3606 H 1 noname 0.0294 65 H28 0.3577 4.9047 -7.9719 H 1 noname 0.0294 66 H29 -1.2270 1.5087 -3.2812 H 1 noname 0.0577 67 H30 -1.4431 -1.4025 -3.0431 H 1 noname 0.0237 68 H31 -1.7483 -0.5125 -4.5541 H 1 noname 0.0237 69 H32 -0.6557 -1.9177 -4.5541 H 1 noname 0.0237 70 H33 2.8789 -3.0937 -2.4702 H 1 noname 0.0235 71 H34 1.5043 -3.1069 -3.6009 H 1 noname 0.0235 72 H35 2.6436 -1.7393 -3.6009 H 1 noname 0.0235 73 H36 0.0651 2.7706 -7.1231 H 1 noname 0.0633 74 H37 0.9092 1.6778 -5.3991 H 1 noname 0.0600 75 H38 -1.8921 2.7393 -5.1431 H 1 noname 0.0675 76 H39 -1.3899 2.7837 -9.2512 H 1 noname 0.0529 77 H40 -2.2957 4.3159 -9.2669 H 1 noname 0.0529 78 H41 -0.5529 4.3159 -8.9049 H 1 noname 0.0529 79 H42 -2.4048 5.3046 -3.4977 H 1 noname 0.0529 80 H43 -1.5899 5.7732 -5.0092 H 1 noname 0.0529 81 H44 -2.7653 4.4365 -5.0092 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 6 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 16 10 1 16 12 17 1 17 12 18 1 18 13 19 1 19 14 20 2 20 15 21 1 21 16 22 1 22 16 23 1 23 17 24 1 24 18 25 1 25 18 23 1 26 19 26 2 27 20 26 1 28 21 27 1 29 22 28 1 30 22 29 1 31 23 30 1 32 27 31 1 33 28 32 2 34 31 33 1 35 31 34 1 36 32 34 1 37 33 35 1 38 34 36 1 39 36 37 1 40 4 38 1 41 5 39 1 42 7 40 1 43 7 41 1 44 7 42 1 45 9 43 1 46 9 44 1 47 11 45 1 48 12 46 1 49 13 47 1 50 14 48 1 51 15 49 1 52 15 50 1 53 16 51 1 54 18 52 1 55 19 53 1 56 20 54 1 57 21 55 1 58 21 56 1 59 22 57 1 60 23 58 1 61 24 59 1 62 24 60 1 63 24 61 1 64 25 62 1 65 26 63 1 66 27 64 1 67 27 65 1 68 28 66 1 69 29 67 1 70 29 68 1 71 29 69 1 72 30 70 1 73 30 71 1 74 30 72 1 75 31 73 1 76 32 74 1 77 34 75 1 78 35 76 1 79 35 77 1 80 35 78 1 81 37 79 1 82 37 80 1 83 37 81 1 @SUBSTRUCTURE 1 noname 1