@MOLECULE DB06412 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.8446 5.3254 -1.2968 O.2 1 noname -0.2966 2 C1 2.4944 5.0609 -0.1263 C.2 1 noname 0.1102 3 C2 2.7000 3.6614 0.5179 C.2 1 noname 0.0586 4 C3 1.8197 6.1002 0.8020 C.3 1 noname 0.0139 5 C4 3.8641 3.0199 0.5658 C.2 1 noname -0.0155 6 C5 1.3605 3.1060 1.1023 C.3 1 noname -0.0164 7 C6 0.4712 5.5121 1.3162 C.3 1 noname -0.0281 8 O2 4.9436 3.5714 0.0435 O.3 1 noname -0.2981 9 C7 0.5662 4.0950 2.0389 C.3 1 noname -0.0219 10 C8 -0.2930 6.5858 2.1263 C.3 1 noname -0.0492 11 C9 -0.9320 3.5667 2.1544 C.3 1 noname -0.0322 12 C10 1.2630 4.1121 3.4405 C.3 1 noname -0.0588 13 C11 -1.7526 6.1078 2.3583 C.3 1 noname -0.0496 14 C12 -2.0120 4.6053 2.7029 C.3 1 noname -0.0345 15 C13 -1.2290 2.1564 2.7937 C.3 1 noname -0.0490 16 C14 -3.2778 4.1110 1.9486 C.3 1 noname -0.0300 17 C15 -2.6571 1.5927 2.4758 C.3 1 noname -0.0445 18 C16 -3.7424 2.6930 2.3157 C.3 1 noname -0.0008 19 C17 -4.6722 4.7255 2.0762 C.3 1 noname -0.0468 20 C18 -4.6416 2.5446 1.0840 C.3 1 noname 0.0677 21 C19 -4.5551 2.8506 3.6023 C.3 1 noname -0.0566 22 C20 -5.4728 3.8424 1.1020 C.3 1 noname -0.0236 23 O3 -5.5024 1.4288 1.2581 O.3 1 noname -0.3895 24 C21 -3.7728 2.4244 -0.1696 C.3 1 noname -0.0355 25 H1 2.4690 6.2164 1.6698 H 1 noname 0.0353 26 H2 1.5763 6.9643 0.1838 H 1 noname 0.0353 27 H3 3.9336 2.0385 1.0349 H 1 noname 0.0896 28 H4 0.7172 2.9389 0.2384 H 1 noname 0.0323 29 H5 1.6492 2.2682 1.7371 H 1 noname 0.0323 30 H6 -0.1217 5.2985 0.4269 H 1 noname 0.0313 31 H7 5.5243 3.8681 0.7481 H 1 noname 0.2173 32 H8 0.1827 6.6385 3.1056 H 1 noname 0.0270 33 H9 -0.3466 7.4748 1.4979 H 1 noname 0.0270 34 H10 -1.0532 3.4100 1.0825 H 1 noname 0.0311 35 H11 1.4297 3.0885 3.7759 H 1 noname 0.0236 36 H12 2.2191 4.6299 3.3646 H 1 noname 0.0236 37 H13 0.6253 4.6299 4.1570 H 1 noname 0.0236 38 H14 -2.0844 6.6575 3.2391 H 1 noname 0.0270 39 H15 -2.2478 6.2639 1.3999 H 1 noname 0.0270 40 H16 -2.0608 4.6255 3.7916 H 1 noname 0.0309 41 H17 -0.5290 1.4641 2.3259 H 1 noname 0.0270 42 H18 -1.2065 2.3080 3.8729 H 1 noname 0.0270 43 H19 -2.8214 4.3487 0.9877 H 1 noname 0.0312 44 H20 -2.5804 1.1105 1.5012 H 1 noname 0.0273 45 H21 -2.9530 1.0119 3.3494 H 1 noname 0.0273 46 H22 -5.0366 4.5470 3.0878 H 1 noname 0.0271 47 H23 -4.6395 5.7404 1.6798 H 1 noname 0.0271 48 H24 -4.8047 1.8659 3.9974 H 1 noname 0.0237 49 H25 -3.9675 3.3992 4.3384 H 1 noname 0.0237 50 H26 -5.4723 3.3992 3.3878 H 1 noname 0.0237 51 H27 -6.4401 3.6238 1.5543 H 1 noname 0.0296 52 H28 -5.4240 4.2945 0.1114 H 1 noname 0.0296 53 H29 -5.6286 1.2652 2.1956 H 1 noname 0.2108 54 H30 -3.6125 1.3713 -0.4010 H 1 noname 0.0260 55 H31 -4.2750 2.9081 -1.0075 H 1 noname 0.0260 56 H32 -2.8120 2.9081 0.0064 H 1 noname 0.0260 @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 6 9 1 9 7 10 1 10 7 9 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 14 13 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 18 1 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 24 1 27 20 22 1 28 4 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 24 56 1 @SUBSTRUCTURE 1 noname 1