@MOLECULE DB06926 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 6.5831 -8.4743 0.0000 O.2 1 noname -0.2559 2 C1 6.3397 -7.2483 0.0000 C.2 1 noname 0.1348 3 O2 7.3550 -6.3585 0.0000 O.3 1 noname -0.2189 4 C2 4.9574 -6.7784 0.0000 C.3 1 noname 0.0335 5 C3 4.9387 -5.2486 0.0000 C.3 1 noname -0.0439 6 C4 3.4901 -4.7562 0.0000 C.3 1 noname -0.0528 7 C5 3.4714 -3.2263 0.0000 C.3 1 noname -0.0533 8 C6 2.0227 -2.7340 0.0000 C.3 1 noname -0.0530 9 C7 2.0040 -1.2041 0.0000 C.3 1 noname -0.0498 10 C8 0.5554 -0.7118 0.0000 C.3 1 noname -0.0347 11 C9 0.5379 0.7181 0.0000 C.2 1 noname -0.0779 12 C10 -0.6219 1.3690 0.0000 C.2 1 noname -0.0706 13 C11 -1.7655 0.6900 0.0000 C.2 1 noname -0.0634 14 C12 -2.9254 1.3408 0.0000 C.2 1 noname -0.0592 15 C13 -4.1549 0.6108 0.0000 C.3 1 noname 0.0725 16 O3 -5.2455 1.5203 0.0000 O.3 1 noname -0.3889 17 C14 -4.2252 -0.2698 -1.2492 C.3 1 noname -0.0233 18 C15 -5.5408 -1.0509 -1.2492 C.3 1 noname -0.0505 19 C16 -5.6111 -1.9315 -2.4985 C.3 1 noname -0.0534 20 C17 -6.9267 -2.7126 -2.4985 C.3 1 noname -0.0561 21 C18 -6.9970 -3.5932 -3.7477 C.3 1 noname -0.0654 22 H1 7.5957 -6.1476 0.9051 H 1 noname 0.2213 23 H2 4.5271 -7.1129 -0.9440 H 1 noname 0.0372 24 H3 4.5271 -7.1129 0.9440 H 1 noname 0.0372 25 H4 5.3798 -4.9285 0.9440 H 1 noname 0.0272 26 H5 5.3798 -4.9285 -0.9440 H 1 noname 0.0272 27 H6 3.0489 -5.0763 -0.9440 H 1 noname 0.0267 28 H7 3.0489 -5.0763 0.9440 H 1 noname 0.0267 29 H8 3.9125 -2.9063 0.9440 H 1 noname 0.0266 30 H9 3.9125 -2.9063 -0.9440 H 1 noname 0.0266 31 H10 1.5816 -3.0541 -0.9440 H 1 noname 0.0267 32 H11 1.5816 -3.0541 0.9440 H 1 noname 0.0267 33 H12 2.4452 -0.8841 0.9440 H 1 noname 0.0270 34 H13 2.4452 -0.8841 -0.9440 H 1 noname 0.0270 35 H14 0.0995 -1.0104 -0.9440 H 1 noname 0.0309 36 H15 0.0995 -1.0104 0.9440 H 1 noname 0.0309 37 H16 1.4385 1.3322 0.0000 H 1 noname 0.0575 38 H17 -0.6352 2.4589 0.0000 H 1 noname 0.0619 39 H18 -1.7522 -0.4000 0.0000 H 1 noname 0.0620 40 H19 -2.8704 2.4294 0.0000 H 1 noname 0.0602 41 H20 -4.2062 0.0454 0.9305 H 1 noname 0.0645 42 H21 -5.4912 1.7252 0.9051 H 1 noname 0.2108 43 H22 -4.2585 0.4025 -2.1066 H 1 noname 0.0296 44 H23 -3.4237 -1.0034 -1.1626 H 1 noname 0.0296 45 H24 -5.5076 -1.7232 -0.3919 H 1 noname 0.0267 46 H25 -6.3423 -0.3173 -1.3359 H 1 noname 0.0267 47 H26 -5.6443 -1.2592 -3.3558 H 1 noname 0.0266 48 H27 -4.8096 -2.6651 -2.4119 H 1 noname 0.0266 49 H28 -6.8935 -3.3849 -1.6411 H 1 noname 0.0264 50 H29 -7.7282 -1.9790 -2.5851 H 1 noname 0.0264 51 H30 -6.9804 -4.6427 -3.4539 H 1 noname 0.0230 52 H31 -7.9189 -3.3821 -4.2896 H 1 noname 0.0230 53 H32 -6.1417 -3.3821 -4.3896 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 15 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 11 37 1 37 12 38 1 38 13 39 1 39 14 40 1 40 15 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 18 45 1 45 18 46 1 46 19 47 1 47 19 48 1 48 20 49 1 49 20 50 1 50 21 51 1 51 21 52 1 52 21 53 1 @SUBSTRUCTURE 1 noname 1