@MOLECULE DB04942 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 8.8015 6.3751 0.3558 O.2 1 noname -0.2596 2 C1 8.4164 5.8099 -0.6904 C.2 1 noname 0.0870 3 O2 9.0810 6.0082 -1.8486 O.3 1 noname -0.2190 4 C2 7.3037 4.9773 -0.6614 C.2 1 noname 0.0167 5 C3 6.8754 4.3488 -1.8248 C.2 1 noname 0.0094 6 C4 6.6194 4.7732 0.5312 C.2 1 noname 0.0094 7 C5 5.7628 3.5161 -1.7957 C.2 1 noname 0.0055 8 C6 5.5067 3.9405 0.5603 C.2 1 noname 0.0055 9 C7 5.0784 3.3120 -0.6032 C.2 1 noname 0.0127 10 C8 3.9658 2.4794 -0.5741 C.2 1 noname 0.0887 11 O3 3.5806 1.9141 -1.6204 O.2 1 noname -0.2772 12 N1 3.3061 2.2826 0.5755 N.3 1 noname -0.1405 13 C9 2.2335 1.4799 0.6036 C.2 1 noname -0.0288 14 C10 2.1515 0.3847 -0.3066 C.2 1 noname -0.0368 15 C11 1.1919 1.7330 1.5420 C.2 1 noname -0.0426 16 C12 0.9771 -0.4332 -0.2558 C.2 1 noname -0.0470 17 C13 0.0355 0.9059 1.6179 C.2 1 noname -0.0545 18 C14 -0.0808 -0.1645 0.6949 C.2 1 noname -0.0548 19 C15 0.8321 -1.4994 -1.2787 C.3 1 noname 0.0190 20 C16 -1.4096 -0.8468 0.6412 C.3 1 noname 0.0171 21 C17 -0.6000 -1.3977 -1.8684 C.3 1 noname -0.0432 22 C18 1.0160 -2.8675 -0.6189 C.3 1 noname -0.0558 23 C19 1.9359 -1.3831 -2.3318 C.3 1 noname -0.0558 24 C20 -1.6965 -1.5103 -0.7458 C.3 1 noname -0.0432 25 C21 -1.4820 -1.9094 1.7396 C.3 1 noname -0.0558 26 C22 -2.5200 0.1259 1.0435 C.3 1 noname -0.0558 27 H1 9.3047 5.1599 -2.2385 H 1 noname 0.2216 28 H2 7.4120 4.5088 -2.7599 H 1 noname 0.0631 29 H3 6.9552 5.2660 1.4435 H 1 noname 0.0631 30 H4 5.4269 3.0232 -2.7081 H 1 noname 0.0630 31 H5 4.9701 3.7805 1.4954 H 1 noname 0.0630 32 H6 3.6173 2.7393 1.4209 H 1 noname 0.1374 33 H7 2.9554 0.1807 -1.0139 H 1 noname 0.0642 34 H8 1.2821 2.5819 2.2198 H 1 noname 0.0639 35 H9 -0.7397 1.0873 2.3624 H 1 noname 0.0626 36 H10 -0.6842 -0.3943 -2.2859 H 1 noname 0.0276 37 H11 -0.7239 -2.2682 -2.5126 H 1 noname 0.0276 38 H12 1.0007 -2.7532 0.4650 H 1 noname 0.0239 39 H13 0.2072 -3.5306 -0.9258 H 1 noname 0.0239 40 H14 1.9713 -3.2935 -0.9258 H 1 noname 0.0239 41 H15 2.9015 -1.2814 -1.8363 H 1 noname 0.0239 42 H16 1.9395 -2.2777 -2.9546 H 1 noname 0.0239 43 H17 1.7531 -0.5075 -2.9546 H 1 noname 0.0239 44 H18 -1.7726 -2.5765 -0.5324 H 1 noname 0.0276 45 H19 -2.5580 -0.9702 -1.1384 H 1 noname 0.0276 46 H20 -1.4523 -2.9011 1.2883 H 1 noname 0.0239 47 H21 -0.6347 -1.7921 2.4151 H 1 noname 0.0239 48 H22 -2.4108 -1.7921 2.2980 H 1 noname 0.0239 49 H23 -2.5804 0.1788 2.1305 H 1 noname 0.0239 50 H24 -2.2989 1.1153 0.6433 H 1 noname 0.0239 51 H25 -3.4717 -0.2236 0.6433 H 1 noname 0.0239 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 18 1 21 18 20 1 22 19 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 24 1 29 3 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 17 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1