@MOLECULE 90094283 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.0464 -3.4921 -0.5769 O.2 1 noname -0.2904 2 O2 7.9776 -8.2680 2.2267 O.3 1 noname -0.2075 3 O3 9.9755 -7.1826 2.4341 O.2 1 noname -0.2580 4 N1 1.8564 -2.9724 1.5332 N.3 1 noname -0.0649 5 N2 -0.5997 -4.7417 3.6954 N.3 1 noname -0.3080 6 N3 4.1062 -4.6346 -0.0120 N.3 1 noname -0.3031 7 N4 6.9998 -3.4524 1.1293 N.2 1 noname -0.2209 8 C1 0.6178 -3.2682 2.2047 C.3 1 noname 0.0186 9 C2 0.5743 -4.6722 2.8213 C.3 1 noname 0.0109 10 C3 2.7356 -2.1162 2.3175 C.3 1 noname 0.0030 11 C4 2.0233 -3.3112 0.1917 C.2 1 noname 0.0492 12 C5 3.3064 -3.4901 -0.5096 C.3 1 noname 0.0705 13 C6 4.2688 -2.2969 2.3746 C.3 1 noname -0.0519 14 C7 5.4729 -4.3342 -0.4706 C.3 1 noname 0.0384 15 C8 -0.6764 -6.0688 4.3038 C.3 1 noname -0.0136 16 C9 -0.4863 -3.7302 4.7449 C.3 1 noname -0.0136 17 C10 6.5253 -4.5547 0.5189 C.2 1 noname 0.0287 18 C11 7.0850 -5.8182 0.8290 C.2 1 noname 0.0368 19 C12 8.1465 -5.9089 1.7713 C.2 1 noname 0.0200 20 C13 8.5645 -4.7189 2.4093 C.2 1 noname 0.0289 21 C14 7.9592 -3.4957 2.0760 C.2 1 noname 0.0183 22 C15 8.7541 -7.1439 2.1441 C.2 1 noname 0.0909 23 C16 8.3792 -9.6030 2.5281 C.3 1 noname 0.0539 24 C17 7.1555 -10.5211 2.5050 C.3 1 noname -0.0409 25 H1 -0.2109 -3.1523 1.5061 H 1 noname 0.0449 26 H2 0.4887 -2.5922 3.0499 H 1 noname 0.0449 27 H3 0.4814 -5.4145 2.0285 H 1 noname 0.0443 28 H4 1.4624 -4.8411 3.4301 H 1 noname 0.0443 29 H5 2.3428 -2.0223 3.3299 H 1 noname 0.0432 30 H6 2.6603 -1.1470 1.8244 H 1 noname 0.0432 31 H7 3.1231 -3.6118 -1.5772 H 1 noname 0.0525 32 H8 3.9394 -2.6192 -0.3395 H 1 noname 0.0525 33 H9 4.7002 -1.5367 3.0258 H 1 noname 0.0243 34 H10 4.5037 -3.2866 2.7663 H 1 noname 0.0243 35 H11 4.6843 -2.1949 1.3721 H 1 noname 0.0243 36 H12 3.7801 -5.4961 -0.4545 H 1 noname 0.1231 37 H13 5.5187 -3.3049 -0.8265 H 1 noname 0.0495 38 H14 5.6395 -5.0391 -1.2851 H 1 noname 0.0495 39 H15 -1.3596 -3.7818 5.3951 H 1 noname 0.0394 40 H16 -0.4291 -2.7407 4.2912 H 1 noname 0.0394 41 H17 0.4143 -3.9139 5.3308 H 1 noname 0.0394 42 H18 -1.5496 -6.1205 4.9541 H 1 noname 0.0394 43 H19 -0.7609 -6.8229 3.5213 H 1 noname 0.0394 44 H20 0.2243 -6.2525 4.8897 H 1 noname 0.0394 45 H21 6.7131 -6.6715 0.3954 H 1 noname 0.0650 46 H22 9.2502 -4.7324 3.1560 H 1 noname 0.0647 47 H23 8.2256 -2.6365 2.5632 H 1 noname 0.0839 48 H24 8.8354 -9.6305 3.5176 H 1 noname 0.0570 49 H25 9.1016 -9.9416 1.7854 H 1 noname 0.0570 50 H26 7.4624 -11.5414 2.7354 H 1 noname 0.0254 51 H27 6.4331 -10.1825 3.2477 H 1 noname 0.0254 52 H28 6.6993 -10.4936 1.5154 H 1 noname 0.0254 @BOND 1 1 11 2 2 2 22 1 3 2 23 1 4 3 22 2 5 4 8 1 6 4 10 1 7 4 11 1 8 5 9 1 9 5 15 1 10 5 16 1 11 6 12 1 12 6 14 1 13 6 36 1 14 7 17 2 15 7 21 1 16 8 9 1 17 8 25 1 18 8 26 1 19 9 27 1 20 9 28 1 21 10 13 1 22 10 29 1 23 10 30 1 24 11 12 1 25 12 31 1 26 12 32 1 27 13 33 1 28 13 34 1 29 13 35 1 30 14 17 1 31 14 37 1 32 14 38 1 33 15 42 1 34 15 43 1 35 15 44 1 36 16 39 1 37 16 40 1 38 16 41 1 39 17 18 1 40 18 19 2 41 18 45 1 42 19 20 1 43 19 22 1 44 20 21 2 45 20 46 1 46 21 47 1 47 23 24 1 48 23 48 1 49 23 49 1 50 24 50 1 51 24 51 1 52 24 52 1 @SUBSTRUCTURE 1 noname 1