@MOLECULE DB04705 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0543 -3.9767 -2.0640 O.3 1 noname -0.3903 2 C1 -5.6405 -3.6885 -0.8032 C.3 1 noname 0.0593 3 C2 -7.0942 -3.2555 -1.0037 C.3 1 noname -0.0247 4 C3 -5.5977 -4.9391 0.0771 C.3 1 noname -0.0364 5 C4 -4.8614 -2.5601 -0.1245 C.3 1 noname -0.0364 6 C5 -7.1371 -2.0049 -1.8840 C.3 1 noname -0.0503 7 C6 -8.6090 -1.5665 -2.0871 C.3 1 noname -0.0503 8 C7 -8.9367 -0.3127 -2.9489 C.3 1 noname -0.0409 9 C8 -9.0956 1.0749 -2.2233 C.3 1 noname -0.0331 10 C9 -10.1956 -0.6979 -3.7510 C.3 1 noname -0.0622 11 C10 -7.8624 1.9569 -1.8301 C.3 1 noname -0.0263 12 C11 -10.1564 1.2003 -1.0957 C.3 1 noname -0.0493 13 C12 -8.6127 2.8902 -0.8203 C.3 1 noname -0.0323 14 C13 -7.4292 2.8571 -3.0379 C.3 1 noname -0.0470 15 C14 -6.6174 1.1751 -1.2306 C.3 1 noname -0.0591 16 C15 -9.4877 1.9721 0.0323 C.3 1 noname -0.0493 17 C16 -7.6105 3.8601 -0.1501 C.3 1 noname -0.0309 18 C17 -6.5578 4.0784 -2.6226 C.3 1 noname -0.0488 19 C18 -6.9176 4.7661 -1.2354 C.3 1 noname -0.0288 20 C19 -8.1394 4.6650 1.0542 C.3 1 noname -0.0313 21 C20 -5.7449 5.5903 -0.5569 C.3 1 noname -0.0083 22 C21 -7.2029 5.6674 1.5049 C.2 1 noname -0.0777 23 C22 -6.1276 6.0944 0.8116 C.2 1 noname -0.0720 24 C23 -5.5916 6.8152 -1.5312 C.3 1 noname -0.0414 25 C24 -4.4229 4.7374 -0.4771 C.3 1 noname -0.0556 26 C25 -5.3981 7.1740 1.4675 C.3 1 noname -0.0052 27 C26 -4.7973 8.0221 -0.9741 C.3 1 noname -0.0258 28 C27 -5.1852 8.3698 0.4926 C.3 1 noname 0.0579 29 O2 -4.1228 9.1481 1.0219 O.3 1 noname -0.3927 30 H1 -4.9996 -4.9279 -2.1815 H 1 noname 0.2108 31 H2 -7.5852 -4.0514 -1.5638 H 1 noname 0.0295 32 H3 -7.4737 -2.9642 -0.0244 H 1 noname 0.0295 33 H4 -5.6077 -4.6452 1.1266 H 1 noname 0.0259 34 H5 -6.4668 -5.5621 -0.1342 H 1 noname 0.0259 35 H6 -4.6879 -5.5011 -0.1342 H 1 noname 0.0259 36 H7 -4.9354 -2.6673 0.9577 H 1 noname 0.0259 37 H8 -3.8145 -2.6103 -0.4238 H 1 noname 0.0259 38 H9 -5.2792 -1.5989 -0.4238 H 1 noname 0.0259 39 H10 -6.6433 -1.2122 -1.3219 H 1 noname 0.0268 40 H11 -6.7547 -2.2995 -2.8613 H 1 noname 0.0268 41 H12 -9.0666 -2.3965 -2.6254 H 1 noname 0.0269 42 H13 -8.9551 -1.3093 -1.0860 H 1 noname 0.0269 43 H14 -8.0673 -0.1124 -3.5751 H 1 noname 0.0303 44 H15 -9.4793 1.5153 -3.1436 H 1 noname 0.0311 45 H16 -11.0036 -0.9451 -3.0625 H 1 noname 0.0233 46 H17 -10.4970 0.1406 -4.3789 H 1 noname 0.0233 47 H18 -9.9762 -1.5615 -4.3789 H 1 noname 0.0233 48 H19 -10.9701 1.8208 -1.4712 H 1 noname 0.0270 49 H20 -10.3637 0.1981 -0.7204 H 1 noname 0.0270 50 H21 -9.3236 3.6043 -1.2359 H 1 noname 0.0311 51 H22 -6.7884 2.2348 -3.6625 H 1 noname 0.0272 52 H23 -8.3491 3.2750 -3.4469 H 1 noname 0.0272 53 H24 -6.6611 1.2026 -0.1419 H 1 noname 0.0236 54 H25 -6.6414 0.1393 -1.5692 H 1 noname 0.0236 55 H26 -5.6949 1.6468 -1.5692 H 1 noname 0.0236 56 H27 -10.2387 2.5709 0.5477 H 1 noname 0.0270 57 H28 -8.8494 1.2935 0.5981 H 1 noname 0.0270 58 H29 -6.8778 3.2126 0.3316 H 1 noname 0.0312 59 H30 -5.5526 3.6752 -2.4998 H 1 noname 0.0270 60 H31 -6.7531 4.8327 -3.3849 H 1 noname 0.0270 61 H32 -7.6806 5.4653 -1.5774 H 1 noname 0.0314 62 H33 -9.0083 5.2273 0.7122 H 1 noname 0.0313 63 H34 -8.2330 3.9729 1.8911 H 1 noname 0.0313 64 H35 -7.3203 6.1544 2.4730 H 1 noname 0.0575 65 H36 -5.0024 6.4513 -2.3730 H 1 noname 0.0276 66 H37 -6.6016 7.1908 -1.6949 H 1 noname 0.0276 67 H38 -4.1617 4.5689 0.5676 H 1 noname 0.0239 68 H39 -4.5786 3.7788 -0.9719 H 1 noname 0.0239 69 H40 -3.6136 5.2745 -0.9719 H 1 noname 0.0239 70 H41 -6.0503 7.5152 2.2714 H 1 noname 0.0339 71 H42 -4.4175 6.7589 1.7002 H 1 noname 0.0339 72 H43 -3.7539 7.7079 -0.9461 H 1 noname 0.0293 73 H44 -5.0920 8.8803 -1.5780 H 1 noname 0.0293 74 H45 -6.1120 8.9428 0.4647 H 1 noname 0.0603 75 H46 -4.1555 9.1241 1.9810 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 11 13 1 13 11 14 1 14 11 15 1 15 12 16 1 16 13 17 1 17 13 16 1 18 14 18 1 19 17 19 1 20 17 20 1 21 19 18 1 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 1 26 21 25 1 27 22 23 2 28 23 26 1 29 24 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 1 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 10 46 1 50 10 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 14 51 1 55 14 52 1 56 15 53 1 57 15 54 1 58 15 55 1 59 16 56 1 60 16 57 1 61 17 58 1 62 18 59 1 63 18 60 1 64 19 61 1 65 20 62 1 66 20 63 1 67 22 64 1 68 24 65 1 69 24 66 1 70 25 67 1 71 25 68 1 72 25 69 1 73 26 70 1 74 26 71 1 75 27 72 1 76 27 73 1 77 28 74 1 78 29 75 1 @SUBSTRUCTURE 1 noname 1