@MOLECULE DB06905 53 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.2226 -7.2319 -5.0535 O.2 1 noname -0.2543 2 C1 1.1037 -7.2997 -4.5005 C.2 1 noname 0.1372 3 O2 0.2699 -8.3220 -4.7872 O.3 1 noname -0.2176 4 C2 0.6985 -6.2733 -3.5445 C.3 1 noname 0.0607 5 C3 -0.5729 -5.5843 -4.0443 C.3 1 noname 0.0348 6 C4 0.4269 -6.9211 -2.1853 C.3 1 noname -0.0513 7 N1 -0.3134 -4.9653 -5.3431 N.3 1 noname -0.3237 8 C5 -0.9698 -4.5790 -3.1079 C.2 1 noname -0.0647 9 C6 -2.0565 -3.8476 -3.3382 C.2 1 noname -0.0625 10 C7 -2.4256 -2.9126 -2.4673 C.2 1 noname -0.0636 11 C8 -2.1493 -3.0613 -1.1749 C.2 1 noname -0.0691 12 C9 -3.1197 -1.7473 -2.9206 C.3 1 noname -0.0401 13 C10 -2.5739 -1.9857 -0.1731 C.3 1 noname 0.0011 14 C11 -1.3358 -1.4278 0.5316 C.3 1 noname 0.0672 15 C12 -3.4563 -2.5583 0.7957 C.3 1 noname -0.0565 16 O3 -1.7299 -0.4295 1.4614 O.3 1 noname -0.3803 17 C13 -0.3917 -0.8151 -0.5049 C.3 1 noname 0.0216 18 C14 -2.3970 0.6195 0.7752 C.3 1 noname 0.0360 19 C15 0.7898 -0.2827 0.1675 C.2 1 noname -0.0559 20 C16 0.8013 1.0335 0.6140 C.2 1 noname -0.0619 21 C17 1.9031 -1.0921 0.3611 C.2 1 noname -0.0619 22 C18 1.9262 1.5404 1.2542 C.2 1 noname -0.0624 23 C19 3.0280 -0.5852 1.0013 C.2 1 noname -0.0624 24 C20 3.0395 0.7311 1.4478 C.2 1 noname -0.0670 25 H1 -0.0492 -8.7133 -3.9707 H 1 noname 0.2213 26 H2 1.5208 -5.5613 -3.4748 H 1 noname 0.0425 27 H3 -1.4102 -6.2748 -4.1456 H 1 noname 0.0515 28 H4 0.4476 -8.0059 -2.2891 H 1 noname 0.0239 29 H5 1.1925 -6.6094 -1.4748 H 1 noname 0.0239 30 H6 -0.5530 -6.6094 -1.8235 H 1 noname 0.0239 31 H7 -1.0815 -4.7515 -5.9631 H 1 noname 0.1190 32 H8 0.6340 -4.7515 -5.6204 H 1 noname 0.1190 33 H9 -0.4260 -4.3630 -2.1883 H 1 noname 0.0592 34 H10 -2.6446 -4.0145 -4.2406 H 1 noname 0.0622 35 H11 -1.6189 -3.9878 -0.9550 H 1 noname 0.0582 36 H12 -3.4627 -1.1714 -2.0611 H 1 noname 0.0279 37 H13 -2.4480 -1.1358 -3.5231 H 1 noname 0.0279 38 H14 -3.9773 -2.0466 -3.5231 H 1 noname 0.0279 39 H15 -3.1412 -1.1933 -0.6612 H 1 noname 0.0370 40 H16 -0.8346 -2.1945 1.1224 H 1 noname 0.0612 41 H17 -3.0964 -2.3248 1.7977 H 1 noname 0.0237 42 H18 -4.4569 -2.1468 0.6639 H 1 noname 0.0237 43 H19 -3.4880 -3.6399 0.6639 H 1 noname 0.0237 44 H20 -0.0347 -1.6233 -1.1433 H 1 noname 0.0342 45 H21 -0.8987 0.0436 -0.9450 H 1 noname 0.0342 46 H22 -2.8341 1.3070 1.4993 H 1 noname 0.0529 47 H23 -1.6834 1.1560 0.1497 H 1 noname 0.0529 48 H24 -3.1854 0.2009 0.1497 H 1 noname 0.0529 49 H25 -0.0717 1.6682 0.4622 H 1 noname 0.0625 50 H26 1.8941 -2.1243 0.0109 H 1 noname 0.0625 51 H27 1.9352 2.5726 1.6044 H 1 noname 0.0622 52 H28 3.9010 -1.2199 1.1531 H 1 noname 0.0622 53 H29 3.9216 1.1285 1.9498 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 10 12 1 12 11 13 1 13 13 14 1 14 13 15 1 15 14 16 1 16 14 17 1 17 16 18 1 18 17 19 1 19 19 20 2 20 19 21 1 21 20 22 1 22 21 23 2 23 22 24 2 24 23 24 1 25 3 25 1 26 4 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 6 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 13 39 1 40 14 40 1 41 15 41 1 42 15 42 1 43 15 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 18 48 1 49 20 49 1 50 21 50 1 51 22 51 1 52 23 52 1 53 24 53 1 @SUBSTRUCTURE 1 noname 1