@MOLECULE DB07302 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8759 -8.6631 -5.1394 O.2 1 noname -0.2559 2 C1 -3.7743 -7.7694 -4.2714 C.2 1 noname 0.1348 3 O2 -4.6708 -7.7015 -3.2643 O.3 1 noname -0.2189 4 C2 -2.6861 -6.7989 -4.3467 C.3 1 noname 0.0335 5 C3 -2.7913 -5.8226 -3.1734 C.3 1 noname -0.0439 6 C4 -1.6510 -4.8056 -3.2523 C.3 1 noname -0.0528 7 C5 -1.7562 -3.8293 -2.0790 C.3 1 noname -0.0533 8 C6 -0.6158 -2.8124 -2.1579 C.3 1 noname -0.0532 9 C7 -0.7210 -1.8361 -0.9846 C.3 1 noname -0.0505 10 C8 0.4193 -0.8191 -1.0635 C.3 1 noname -0.0233 11 C9 0.3210 0.0934 0.0331 C.3 1 noname 0.0725 12 O3 -0.9244 0.7731 -0.0269 O.3 1 noname -0.3889 13 C10 1.4613 1.1104 -0.0458 C.2 1 noname -0.0592 14 C11 2.3374 1.2059 0.9504 C.2 1 noname -0.0634 15 C12 3.3287 2.0899 0.8818 C.2 1 noname -0.0706 16 C13 4.2047 2.1854 1.8779 C.2 1 noname -0.0779 17 C14 4.0807 1.3375 3.0228 C.3 1 noname -0.0347 18 C15 5.2058 1.6485 4.0119 C.3 1 noname -0.0498 19 C16 5.0732 0.7414 5.2368 C.3 1 noname -0.0532 20 C17 6.1983 1.0524 6.2260 C.3 1 noname -0.0561 21 C18 6.0656 0.1452 7.4509 C.3 1 noname -0.0654 22 H1 -4.9135 -8.5894 -2.9916 H 1 noname 0.2213 23 H2 -1.7663 -7.3695 -4.2187 H 1 noname 0.0372 24 H3 -2.8529 -6.2320 -5.2626 H 1 noname 0.0372 25 H4 -3.7189 -5.2664 -3.3090 H 1 noname 0.0272 26 H5 -2.6323 -6.4039 -2.2651 H 1 noname 0.0272 27 H6 -0.7234 -5.3618 -3.1167 H 1 noname 0.0267 28 H7 -1.8101 -4.2244 -4.1606 H 1 noname 0.0267 29 H8 -2.6838 -3.2732 -2.2146 H 1 noname 0.0266 30 H9 -1.5971 -4.4106 -1.1708 H 1 noname 0.0266 31 H10 0.3117 -3.3685 -2.0223 H 1 noname 0.0266 32 H11 -0.7749 -2.2311 -3.0662 H 1 noname 0.0266 33 H12 -1.6486 -1.2799 -1.1203 H 1 noname 0.0267 34 H13 -0.5620 -2.4173 -0.0764 H 1 noname 0.0267 35 H14 1.3572 -1.3545 -0.9160 H 1 noname 0.0296 36 H15 0.2706 -0.2171 -1.9599 H 1 noname 0.0296 37 H16 0.3259 -0.4907 0.9534 H 1 noname 0.0645 38 H17 -1.2385 0.9445 0.8639 H 1 noname 0.2108 39 H18 1.6614 1.8077 -0.8594 H 1 noname 0.0602 40 H19 2.2429 0.5596 1.8230 H 1 noname 0.0620 41 H20 3.4231 2.7362 0.0091 H 1 noname 0.0619 42 H21 4.9929 2.9290 1.7607 H 1 noname 0.0575 43 H22 3.1361 1.6139 3.4913 H 1 noname 0.0309 44 H23 4.2296 0.3229 2.6535 H 1 noname 0.0309 45 H24 6.1405 1.3788 3.5203 H 1 noname 0.0270 46 H25 5.0471 2.6698 4.3581 H 1 noname 0.0270 47 H26 4.1385 1.0112 5.7285 H 1 noname 0.0266 48 H27 5.2319 -0.2799 4.8907 H 1 noname 0.0266 49 H28 7.1329 0.7826 5.7344 H 1 noname 0.0264 50 H29 6.0395 2.0737 6.5721 H 1 noname 0.0264 51 H30 6.0997 -0.8977 7.1360 H 1 noname 0.0230 52 H31 6.8862 0.3436 8.1405 H 1 noname 0.0230 53 H32 5.1165 0.3436 7.9489 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 1 12 11 13 1 13 13 14 2 14 14 15 1 15 15 16 2 16 16 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