@MOLECULE 69762010 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.5039 1.4538 -0.1926 O.3 1 noname -0.2670 2 O2 2.3651 3.9183 -0.5625 O.3 1 noname -0.2673 3 N1 1.5497 -2.5371 -4.2480 N.3 1 noname -0.3197 4 N2 -2.8938 -0.2945 -1.7864 N.1 1 noname -0.1920 5 C1 -0.8544 -0.6472 -0.3663 C.3 1 noname 0.0846 6 C2 -1.2792 -0.9100 1.0799 C.3 1 noname -0.0242 7 C3 -0.0677 -1.8491 -0.8931 C.3 1 noname -0.0288 8 C4 -0.0135 0.5452 -0.4175 C.2 1 noname -0.0485 9 C5 0.3571 -1.5863 -2.3393 C.3 1 noname -0.0388 10 C6 -2.0659 0.2919 1.6067 C.3 1 noname -0.0609 11 C7 -2.1604 -2.1596 1.1335 C.3 1 noname -0.0609 12 C8 1.1438 -2.7882 -2.8661 C.3 1 noname -0.0050 13 C9 -1.9610 -0.4558 -1.1369 C.1 1 noname 0.0689 14 C10 1.3647 0.4302 -0.2787 C.2 1 noname -0.0126 15 C11 -0.5912 1.7955 -0.6052 C.2 1 noname -0.0536 16 C12 2.1653 1.5655 -0.3275 C.2 1 noname 0.0278 17 C13 0.2093 2.9307 -0.6540 C.2 1 noname -0.0196 18 C14 1.5876 2.8157 -0.5151 C.2 1 noname 0.0255 19 C15 2.3015 -3.6855 -4.7515 C.3 1 noname -0.0164 20 C16 4.0949 1.2719 -1.4709 C.3 1 noname 0.0424 21 C17 2.5161 4.4477 0.7465 C.3 1 noname 0.0424 22 H1 -0.3936 -1.0631 1.6966 H 1 noname 0.0316 23 H2 -0.6955 -2.7393 -0.8549 H 1 noname 0.0287 24 H3 0.8179 -2.0022 -0.2764 H 1 noname 0.0287 25 H4 -0.5285 -1.4332 -2.9560 H 1 noname 0.0280 26 H5 0.9849 -0.6961 -2.3776 H 1 noname 0.0280 27 H6 -2.4630 -2.3468 2.1638 H 1 noname 0.0234 28 H7 -2.3686 0.1047 2.6370 H 1 noname 0.0234 29 H8 -2.9515 0.4450 0.9900 H 1 noname 0.0234 30 H9 -1.4382 1.1821 1.5684 H 1 noname 0.0234 31 H10 -3.0460 -2.0064 0.5168 H 1 noname 0.0234 32 H11 -1.5999 -3.0158 0.7582 H 1 noname 0.0234 33 H12 0.5161 -3.6784 -2.8279 H 1 noname 0.0427 34 H13 2.0294 -2.9413 -2.2494 H 1 noname 0.0427 35 H14 1.7886 -0.4872 -0.1410 H 1 noname 0.0654 36 H15 -1.6026 1.8799 -0.7071 H 1 noname 0.0627 37 H16 -0.2146 3.8482 -0.7916 H 1 noname 0.0651 38 H17 2.1384 -1.7024 -4.2839 H 1 noname 0.1218 39 H18 2.6041 -3.4983 -5.7817 H 1 noname 0.0391 40 H19 1.6737 -4.5758 -4.7132 H 1 noname 0.0391 41 H20 3.1871 -3.8387 -4.1348 H 1 noname 0.0391 42 H21 5.1756 1.1817 -1.3620 H 1 noname 0.0535 43 H22 3.6989 0.3653 -1.9286 H 1 noname 0.0535 44 H23 3.8637 2.1290 -2.1033 H 1 noname 0.0535 45 H24 3.1438 5.3379 0.7083 H 1 noname 0.0535 46 H25 1.5371 4.7104 1.1473 H 1 noname 0.0535 47 H26 2.9832 3.7010 1.3887 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 20 1 3 2 18 1 4 2 21 1 5 3 12 1 6 3 19 1 7 3 38 1 8 4 13 3 9 5 6 1 10 5 7 1 11 5 8 1 12 5 13 1 13 6 10 1 14 6 11 1 15 6 22 1 16 7 9 1 17 7 23 1 18 7 24 1 19 8 14 2 20 8 15 1 21 9 12 1 22 9 25 1 23 9 26 1 24 10 28 1 25 10 29 1 26 10 30 1 27 11 27 1 28 11 31 1 29 11 32 1 30 12 33 1 31 12 34 1 32 14 16 1 33 14 35 1 34 15 17 2 35 15 36 1 36 16 18 2 37 17 18 1 38 17 37 1 39 19 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @SUBSTRUCTURE 1 noname 1