@MOLECULE 119057580 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.8202 4.8289 5.8441 O.2 1 noname -0.2919 2 O2 3.2722 1.9271 1.2173 O.3 1 noname -0.2441 3 O3 5.0834 3.4635 1.5100 O.3 1 noname -0.2431 4 N1 -1.6446 3.9193 5.3848 N.3 1 noname -0.2932 5 C1 -0.6652 3.7151 4.2552 C.3 1 noname 0.0734 6 C2 -1.3971 3.1046 6.5996 C.3 1 noname -0.0010 7 C3 -3.0423 3.4835 5.1301 C.3 1 noname -0.0010 8 C4 -2.5937 3.4589 7.4783 C.3 1 noname -0.0392 9 C5 -3.7588 3.5265 6.4802 C.3 1 noname -0.0392 10 C6 -0.9869 4.5422 2.9735 C.3 1 noname -0.0301 11 C7 -0.9759 6.0340 3.3132 C.3 1 noname -0.0516 12 C8 0.7264 4.2037 4.7658 C.2 1 noname 0.1000 13 C9 -1.2917 6.8457 2.0553 C.3 1 noname -0.0561 14 C10 1.9162 3.9225 3.9704 C.2 1 noname -0.0181 15 C11 -1.2807 8.3375 2.3949 C.3 1 noname -0.0654 16 C12 1.9448 2.8532 3.0312 C.2 1 noname 0.0248 17 C13 2.9681 4.8596 4.1438 C.2 1 noname -0.0156 18 C14 3.0787 2.7980 2.2130 C.2 1 noname 0.0437 19 C15 4.1196 3.7315 2.3890 C.2 1 noname 0.0495 20 C16 4.1255 4.7869 3.3408 C.2 1 noname -0.0049 21 C17 4.6545 2.2033 0.9600 C.3 1 noname 0.1587 22 H1 -0.6349 2.6490 4.0111 H 1 noname 0.0553 23 H2 -3.5208 4.1808 4.4425 H 1 noname 0.0430 24 H3 -3.0239 2.4663 4.7387 H 1 noname 0.0430 25 H4 -1.4365 2.0463 6.3415 H 1 noname 0.0430 26 H5 -0.4196 3.2790 7.0491 H 1 noname 0.0430 27 H6 -2.7721 2.6537 8.1910 H 1 noname 0.0280 28 H7 -2.4397 4.4397 7.9282 H 1 noname 0.0280 29 H8 -4.3824 2.6392 6.5891 H 1 noname 0.0280 30 H9 -4.3257 4.4429 6.6441 H 1 noname 0.0280 31 H10 -1.9712 4.2623 2.5980 H 1 noname 0.0287 32 H11 -0.2354 4.3376 2.2110 H 1 noname 0.0287 33 H12 -1.7274 6.2386 4.0757 H 1 noname 0.0267 34 H13 0.0083 6.3139 3.6887 H 1 noname 0.0267 35 H14 -2.2759 6.5658 1.6798 H 1 noname 0.0264 36 H15 -0.5402 6.6412 1.2927 H 1 noname 0.0264 37 H16 1.1888 2.1722 2.9594 H 1 noname 0.0658 38 H17 -1.5056 8.9158 1.4987 H 1 noname 0.0230 39 H18 -2.0321 8.5421 3.1575 H 1 noname 0.0230 40 H19 -0.2964 8.6174 2.7704 H 1 noname 0.0230 41 H20 2.8866 5.5889 4.8523 H 1 noname 0.0631 42 H21 4.9039 5.4392 3.4356 H 1 noname 0.0651 43 H22 4.8323 2.1968 -0.1154 H 1 noname 0.0892 44 H23 5.2274 1.4291 1.4705 H 1 noname 0.0892 @BOND 1 1 12 2 2 2 18 1 3 2 21 1 4 3 19 1 5 3 21 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 10 1 10 5 12 1 11 5 22 1 12 6 8 1 13 6 25 1 14 6 26 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 9 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 11 1 24 10 31 1 25 10 32 1 26 11 13 1 27 11 33 1 28 11 34 1 29 12 14 1 30 13 15 1 31 13 35 1 32 13 36 1 33 14 16 2 34 14 17 1 35 15 38 1 36 15 39 1 37 15 40 1 38 16 18 1 39 16 37 1 40 17 20 2 41 17 41 1 42 18 19 2 43 19 20 1 44 20 42 1 45 21 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1