@MOLECULE DB07064 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.4433 4.7391 -1.2956 O.2 1 noname -0.2908 2 C1 -0.4513 3.8689 -1.2266 C.2 1 noname -0.0324 3 N1 -0.1216 2.5706 -1.1877 N.3 1 noname -0.0584 4 N2 -1.7401 4.2341 -1.1915 N.3 1 noname -0.0659 5 C2 -1.1324 1.4789 -1.1054 C.3 1 noname 0.0328 6 C3 1.2853 2.0915 -1.2228 C.3 1 noname 0.0184 7 C4 -2.1080 5.4671 -0.6149 C.3 1 noname -0.0048 8 C5 -2.7283 3.3854 -1.7312 C.3 1 noname -0.0048 9 C6 -0.8110 0.4657 -0.0609 C.2 1 noname -0.0487 10 C7 1.6623 1.2555 0.0438 C.3 1 noname 0.0227 11 C8 0.5265 0.3942 0.5310 C.2 1 noname -0.0527 12 C9 -1.8308 -0.4634 0.3195 C.2 1 noname -0.0534 13 C10 2.1779 2.2311 1.1281 C.2 1 noname -0.0419 14 C11 0.8097 -0.5906 1.5455 C.2 1 noname -0.0628 15 C12 -1.5103 -1.4116 1.3363 C.2 1 noname -0.0615 16 C13 -3.1485 -0.4419 -0.3088 C.3 1 noname 0.0002 17 C14 3.4679 2.0960 1.6279 C.2 1 noname -0.0258 18 C15 1.3512 3.2428 1.6025 C.2 1 noname -0.0665 19 C16 -0.2246 -1.4787 1.9393 C.2 1 noname -0.0658 20 C17 -2.5414 -2.3480 1.7740 C.3 1 noname -0.0021 21 C18 3.9312 2.9725 2.6021 C.2 1 noname -0.0002 22 C19 1.8145 4.1194 2.5767 C.2 1 noname -0.0507 23 O2 5.1840 2.8413 3.0875 O.3 1 noname -0.2859 24 C20 3.1045 3.9843 3.0765 C.2 1 noname -0.0323 25 H1 -2.0617 1.9527 -0.7892 H 1 noname 0.0486 26 H2 -1.0857 0.9532 -2.0591 H 1 noname 0.0486 27 H3 1.3364 1.4175 -2.0779 H 1 noname 0.0446 28 H4 1.8953 2.9946 -1.2034 H 1 noname 0.0446 29 H5 -2.0826 5.3821 0.4715 H 1 noname 0.0399 30 H6 -1.4100 6.2406 -0.9352 H 1 noname 0.0399 31 H7 -3.1157 5.7317 -0.9352 H 1 noname 0.0399 32 H8 -3.2814 2.9105 -0.9209 H 1 noname 0.0399 33 H9 -3.4136 3.9701 -2.3450 H 1 noname 0.0399 34 H10 -2.2539 2.6197 -2.3450 H 1 noname 0.0399 35 H11 2.4329 0.5214 -0.1917 H 1 noname 0.0415 36 H12 1.7935 -0.6628 2.0092 H 1 noname 0.0625 37 H13 -3.9186 -0.4293 0.4625 H 1 noname 0.0280 38 H14 -3.2408 0.4497 -0.9290 H 1 noname 0.0280 39 H15 -3.2699 -1.3300 -0.9290 H 1 noname 0.0280 40 H16 4.1162 1.3026 1.2559 H 1 noname 0.0653 41 H17 0.3397 3.3488 1.2105 H 1 noname 0.0625 42 H18 -0.0292 -2.2207 2.7135 H 1 noname 0.0625 43 H19 -2.5699 -2.3739 2.8633 H 1 noname 0.0280 44 H20 -3.5104 -2.0257 1.3927 H 1 noname 0.0280 45 H21 -2.3137 -3.3434 1.3927 H 1 noname 0.0280 46 H22 1.1662 4.9128 2.9487 H 1 noname 0.0623 47 H23 5.1573 2.8441 4.0472 H 1 noname 0.2181 48 H24 3.4677 4.6717 3.8405 H 1 noname 0.0650 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 20 1 21 15 19 1 22 17 21 1 23 18 22 2 24 21 23 1 25 21 24 2 26 22 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 10 35 1 38 14 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 23 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1