@MOLECULE 76963722 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.3584 5.3821 6.0651 O.2 1 noname -0.2919 2 O2 4.2988 2.1082 2.9228 O.3 1 noname -0.2441 3 O3 5.7249 4.0203 3.1060 O.3 1 noname -0.2431 4 N1 -1.8074 3.9429 5.1757 N.3 1 noname -0.2932 5 C1 -0.4881 3.7081 4.4827 C.3 1 noname 0.0734 6 C2 -1.9169 3.5673 6.6155 C.3 1 noname -0.0010 7 C3 -2.9044 3.0983 4.6646 C.3 1 noname -0.0010 8 C4 -4.0600 3.4925 5.5755 C.3 1 noname -0.0392 9 C5 -3.4092 3.6136 6.9609 C.3 1 noname -0.0392 10 C6 -0.5317 4.1256 2.9753 C.3 1 noname -0.0303 11 C7 0.6276 4.5675 5.1560 C.2 1 noname 0.1000 12 C8 -0.8675 5.6144 2.8680 C.3 1 noname -0.0542 13 C9 2.0105 4.3828 4.6799 C.2 1 noname -0.0181 14 C10 -0.9101 6.0226 1.3940 C.3 1 noname -0.0653 15 C11 2.4399 3.1513 4.1041 C.2 1 noname 0.0248 16 C12 2.8353 5.5345 4.7621 C.2 1 noname -0.0156 17 C13 3.7331 3.1364 3.5676 C.2 1 noname 0.0437 18 C14 4.5455 4.2846 3.6655 C.2 1 noname 0.0495 19 C15 4.1530 5.5177 4.2536 C.2 1 noname -0.0049 20 C16 5.6428 2.6014 2.8702 C.3 1 noname 0.1587 21 H1 -0.2283 2.6465 4.5900 H 1 noname 0.0553 22 H2 -1.5428 2.5532 6.7559 H 1 noname 0.0430 23 H3 -1.2927 4.1903 7.2560 H 1 noname 0.0430 24 H4 -3.1361 3.3851 3.6389 H 1 noname 0.0430 25 H5 -2.6413 2.0462 4.7738 H 1 noname 0.0430 26 H6 -3.6701 2.7428 7.5623 H 1 noname 0.0280 27 H7 -3.7224 4.5449 7.4328 H 1 noname 0.0280 28 H8 -4.8002 2.6925 5.5904 H 1 noname 0.0280 29 H9 -4.4488 4.4640 5.2701 H 1 noname 0.0280 30 H10 -1.2945 3.5430 2.4589 H 1 noname 0.0287 31 H11 0.4399 3.9384 2.5182 H 1 noname 0.0287 32 H12 -1.8391 5.8016 3.3251 H 1 noname 0.0264 33 H13 -0.1047 6.1971 3.3844 H 1 noname 0.0264 34 H14 -1.1493 7.0833 1.3176 H 1 noname 0.0230 35 H15 -1.6729 5.4400 0.8776 H 1 noname 0.0230 36 H16 0.0615 5.8354 0.9369 H 1 noname 0.0230 37 H17 1.8388 2.3274 4.0841 H 1 noname 0.0658 38 H18 2.4724 6.3845 5.1935 H 1 noname 0.0631 39 H19 4.7733 6.3258 4.3044 H 1 noname 0.0651 40 H20 6.0774 2.3689 1.8980 H 1 noname 0.0892 41 H21 6.1847 2.1180 3.6831 H 1 noname 0.0892 @BOND 1 1 11 2 2 2 17 1 3 2 20 1 4 3 18 1 5 3 20 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 10 1 10 5 11 1 11 5 21 1 12 6 9 1 13 6 22 1 14 6 23 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 9 1 19 8 28 1 20 8 29 1 21 9 26 1 22 9 27 1 23 10 12 1 24 10 30 1 25 10 31 1 26 11 13 1 27 12 14 1 28 12 32 1 29 12 33 1 30 13 15 2 31 13 16 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 17 1 36 15 37 1 37 16 19 2 38 16 38 1 39 17 18 2 40 18 19 1 41 19 39 1 42 20 40 1 43 20 41 1 @SUBSTRUCTURE 1 noname 1