@MOLECULE DB01134 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.2249 -9.2655 -3.3360 O.2 1 noname -0.3012 2 C1 2.2237 -8.5395 -2.3174 C.2 1 noname 0.0936 3 C2 1.5500 -7.3431 -2.3550 C.2 1 noname 0.0227 4 C3 2.9037 -8.9882 -1.0897 C.3 1 noname 0.0110 5 C4 1.8212 -6.3219 -1.5146 C.2 1 noname -0.0341 6 C5 3.5852 -7.8157 -0.3405 C.3 1 noname -0.0366 7 C6 2.9857 -6.3735 -0.5804 C.3 1 noname -0.0076 8 C7 1.0390 -5.1103 -1.7486 C.3 1 noname -0.0307 9 C8 4.0033 -5.2419 -1.0407 C.3 1 noname -0.0291 10 C9 2.6654 -6.0359 0.8968 C.3 1 noname -0.0556 11 C10 1.8892 -3.8119 -1.5864 C.3 1 noname -0.0461 12 C11 3.4258 -3.9470 -1.7919 C.3 1 noname -0.0340 13 C12 5.3666 -5.7897 -1.6119 C.3 1 noname -0.0488 14 C13 3.8201 -3.9325 -3.3226 C.3 1 noname -0.0321 15 C14 5.5758 -5.6166 -3.1509 C.3 1 noname -0.0466 16 C15 5.3502 -4.1295 -3.5485 C.3 1 noname -0.0196 17 C16 3.4186 -2.7556 -4.2352 C.3 1 noname -0.0489 18 C17 5.4114 -3.9478 -5.0936 C.3 1 noname 0.0257 19 C18 6.3214 -3.1279 -2.7686 C.3 1 noname -0.0587 20 C19 4.2324 -3.0314 -5.5104 C.3 1 noname -0.0426 21 C20 6.7270 -3.6819 -5.7721 C.2 1 noname 0.1542 22 O2 7.1242 -4.6441 -6.4527 O.2 1 noname -0.2884 23 C21 7.6354 -2.4932 -5.7425 C.3 1 noname 0.1152 24 O3 7.2242 -1.4011 -4.9385 O.3 1 noname -0.1999 25 C22 7.9915 -0.2930 -4.8614 C.2 1 noname 0.1449 26 O4 7.6288 0.6703 -4.1522 O.2 1 noname -0.2516 27 C23 9.2450 -0.2198 -5.6064 C.3 1 noname 0.0479 28 C24 10.4070 -0.0206 -4.6312 C.3 1 noname -0.0508 29 C25 9.1904 0.9575 -6.5820 C.3 1 noname -0.0508 30 C26 9.4511 -1.5196 -6.3867 C.3 1 noname -0.0508 31 H1 0.7588 -7.1965 -3.0902 H 1 noname 0.0659 32 H2 2.1110 -9.3648 -0.4432 H 1 noname 0.0350 33 H3 3.6954 -9.6569 -1.4275 H 1 noname 0.0350 34 H4 3.4227 -8.0287 0.7161 H 1 noname 0.0280 35 H5 4.5988 -7.7820 -0.7400 H 1 noname 0.0280 36 H6 0.7341 -5.1707 -2.7933 H 1 noname 0.0313 37 H7 0.2860 -5.1061 -0.9605 H 1 noname 0.0313 38 H8 4.2635 -4.8106 -0.0741 H 1 noname 0.0314 39 H9 2.5428 -6.9597 1.4622 H 1 noname 0.0239 40 H10 3.4837 -5.4553 1.3225 H 1 noname 0.0239 41 H11 1.7442 -5.4553 0.9453 H 1 noname 0.0239 42 H12 1.5532 -3.1482 -2.3831 H 1 noname 0.0273 43 H13 1.7666 -3.5177 -0.5440 H 1 noname 0.0273 44 H14 3.8654 -3.0553 -1.3449 H 1 noname 0.0309 45 H15 6.1439 -5.1835 -1.1468 H 1 noname 0.0270 46 H16 5.3425 -6.8666 -1.4451 H 1 noname 0.0270 47 H17 3.1922 -4.7579 -3.6580 H 1 noname 0.0311 48 H18 6.6237 -5.8382 -3.3532 H 1 noname 0.0272 49 H19 4.7922 -6.1934 -3.6421 H 1 noname 0.0272 50 H20 2.3608 -2.8564 -4.4780 H 1 noname 0.0270 51 H21 3.7895 -1.8336 -3.7875 H 1 noname 0.0270 52 H22 5.3369 -4.9396 -5.5396 H 1 noname 0.0389 53 H23 6.1931 -3.2602 -1.6943 H 1 noname 0.0236 54 H24 7.3556 -3.3397 -3.0398 H 1 noname 0.0236 55 H25 6.0777 -2.1007 -3.0398 H 1 noname 0.0236 56 H26 3.5942 -3.6036 -6.1837 H 1 noname 0.0274 57 H27 4.6549 -2.0809 -5.8362 H 1 noname 0.0274 58 H28 8.5641 -2.8284 -5.2808 H 1 noname 0.0656 59 H29 7.6448 -2.0893 -6.7549 H 1 noname 0.0656 60 H30 10.0373 -0.0840 -3.6078 H 1 noname 0.0241 61 H31 11.1561 -0.7952 -4.7956 H 1 noname 0.0241 62 H32 10.8554 0.9592 -4.7956 H 1 noname 0.0241 63 H33 9.1471 1.8917 -6.0220 H 1 noname 0.0241 64 H34 10.0816 0.9511 -7.2095 H 1 noname 0.0241 65 H35 8.3036 0.8686 -7.2095 H 1 noname 0.0241 66 H36 9.5822 -2.3459 -5.6881 H 1 noname 0.0241 67 H37 8.5800 -1.7089 -7.0140 H 1 noname 0.0241 68 H38 10.3380 -1.4300 -7.0140 H 1 noname 0.0241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 21 22 2 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 27 28 1 32 27 29 1 33 27 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 23 58 1 62 23 59 1 63 28 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 29 64 1 68 29 65 1 69 30 66 1 70 30 67 1 71 30 68 1 @SUBSTRUCTURE 1 noname 1