@MOLECULE DB06702 67 68 1 SMALL USER_CHARGES @ATOM 1 O1 3.3541 2.8507 2.4452 O.2 1 noname -0.2488 2 C1 2.1971 2.3627 2.4194 C.2 1 noname 0.1594 3 O2 2.1174 1.0982 1.8516 O.3 1 noname -0.1485 4 C2 1.1028 3.2846 2.8074 C.3 1 noname 0.0399 5 C3 1.0874 0.1877 1.7090 C.2 1 noname 0.0070 6 C4 0.3175 3.0172 4.0897 C.3 1 noname -0.0534 7 C5 0.1300 3.4425 1.6371 C.3 1 noname -0.0534 8 C6 0.9369 -0.6024 0.5148 C.2 1 noname -0.0076 9 C7 0.1257 0.1055 2.7437 C.2 1 noname -0.0154 10 C8 -0.3222 -1.2531 0.2770 C.2 1 noname -0.0361 11 C9 1.9471 -0.6985 -0.5703 C.3 1 noname 0.0523 12 C10 -1.0801 -0.6009 2.5334 C.2 1 noname -0.0424 13 C11 -1.3137 -1.2329 1.3016 C.2 1 noname -0.0458 14 C12 1.7537 0.3801 -1.5731 C.2 1 noname -0.0530 15 C13 3.3853 -0.9359 -0.0197 C.3 1 noname -0.0293 16 C14 -2.6196 -1.8237 1.1452 C.3 1 noname 0.0683 17 C15 1.5059 -0.0848 -2.9110 C.2 1 noname -0.0579 18 C16 1.7758 1.7934 -1.2777 C.2 1 noname -0.0579 19 C17 4.5741 -0.5918 -0.9453 C.3 1 noname -0.0004 20 O3 -2.4825 -3.2128 0.8843 O.3 1 noname -0.3915 21 C18 1.3028 0.8546 -3.9673 C.2 1 noname -0.0614 22 C19 1.5633 2.7386 -2.3268 C.2 1 noname -0.0614 23 N1 5.8454 -0.3597 -0.2414 N.3 1 noname -0.2984 24 C20 1.3414 2.2494 -3.6544 C.2 1 noname -0.0643 25 C21 6.8151 -0.5271 -1.3166 C.3 1 noname 0.0042 26 C22 5.9990 1.0420 0.1946 C.3 1 noname 0.0042 27 C23 8.2275 -0.3188 -0.7665 C.3 1 noname -0.0498 28 C24 6.6963 -1.9384 -1.8953 C.3 1 noname -0.0498 29 C25 4.8583 1.4080 1.1463 C.3 1 noname -0.0498 30 C26 5.9598 1.9631 -1.0264 C.3 1 noname -0.0498 31 H1 1.6784 4.1788 3.0466 H 1 noname 0.0403 32 H2 0.2246 1.9418 4.2413 H 1 noname 0.0238 33 H3 0.8426 3.4594 4.9363 H 1 noname 0.0238 34 H4 -0.6753 3.4594 4.0067 H 1 noname 0.0238 35 H5 -0.1688 2.4579 1.2776 H 1 noname 0.0238 36 H6 -0.7515 3.9911 1.9689 H 1 noname 0.0238 37 H7 0.6173 3.9911 0.8310 H 1 noname 0.0238 38 H8 0.3140 0.5866 3.7035 H 1 noname 0.0650 39 H9 -0.5229 -1.7559 -0.6691 H 1 noname 0.0630 40 H10 1.7258 -1.5831 -1.1675 H 1 noname 0.0403 41 H11 -1.8305 -0.6583 3.3218 H 1 noname 0.0627 42 H12 3.4832 -0.2542 0.8252 H 1 noname 0.0289 43 H13 3.4565 -2.0122 0.1373 H 1 noname 0.0289 44 H14 -3.1264 -1.7375 2.1063 H 1 noname 0.0614 45 H15 -3.0646 -1.3834 0.2529 H 1 noname 0.0614 46 H16 1.4719 -1.1530 -3.1251 H 1 noname 0.0625 47 H17 1.9530 2.1470 -0.2620 H 1 noname 0.0625 48 H18 4.7549 -1.4722 -1.5619 H 1 noname 0.0431 49 H19 4.3383 0.3633 -1.4147 H 1 noname 0.0431 50 H20 -2.4352 -3.6913 1.7153 H 1 noname 0.2105 51 H21 1.1228 0.5154 -4.9874 H 1 noname 0.0622 52 H22 1.5704 3.8086 -2.1190 H 1 noname 0.0622 53 H23 1.1958 2.9687 -4.4604 H 1 noname 0.0622 54 H24 6.5810 0.2217 -2.0733 H 1 noname 0.0461 55 H25 6.9598 1.1245 0.7027 H 1 noname 0.0461 56 H26 8.1974 -0.3232 0.3231 H 1 noname 0.0246 57 H27 8.8756 -1.1228 -1.1153 H 1 noname 0.0246 58 H28 8.6158 0.6381 -1.1153 H 1 noname 0.0246 59 H29 6.6354 -2.6609 -1.0815 H 1 noname 0.0246 60 H30 5.7975 -2.0052 -2.5084 H 1 noname 0.0246 61 H31 7.5712 -2.1546 -2.5084 H 1 noname 0.0246 62 H32 5.1962 1.2996 2.1770 H 1 noname 0.0246 63 H33 4.5550 2.4400 0.9700 H 1 noname 0.0246 64 H34 4.0112 0.7451 0.9700 H 1 noname 0.0246 65 H35 5.9307 1.3613 -1.9348 H 1 noname 0.0246 66 H36 5.0709 2.5921 -0.9787 H 1 noname 0.0246 67 H37 6.8500 2.5921 -1.0358 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 10 13 2 13 11 14 1 14 11 15 1 15 12 13 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 2 23 19 23 1 24 21 24 2 25 22 24 1 26 23 25 1 27 23 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 26 30 1 32 4 31 1 33 6 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 7 36 1 38 7 37 1 39 9 38 1 40 10 39 1 41 11 40 1 42 12 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 19 49 1 51 20 50 1 52 21 51 1 53 22 52 1 54 24 53 1 55 25 54 1 56 26 55 1 57 27 56 1 58 27 57 1 59 27 58 1 60 28 59 1 61 28 60 1 62 28 61 1 63 29 62 1 64 29 63 1 65 29 64 1 66 30 65 1 67 30 66 1 68 30 67 1 @SUBSTRUCTURE 1 noname 1