@MOLECULE 86278146 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.3172 3.4026 -3.5188 O.3 1 noname -0.3920 2 O2 -10.2275 -4.8329 1.6122 O.3 1 noname -0.2189 3 O3 -9.7937 -3.4356 -0.1001 O.2 1 noname -0.2559 4 C1 0.6441 0.8052 -4.5478 C.3 1 noname -0.0508 5 C2 -0.2188 1.5462 -3.5245 C.3 1 noname -0.0261 6 C3 -0.2423 -0.1099 -5.3951 C.3 1 noname -0.0532 7 C4 0.6676 2.4613 -2.6772 C.3 1 noname 0.0650 8 C5 0.6205 -0.8509 -6.4185 C.3 1 noname -0.0535 9 C6 -5.3893 -1.1719 0.3575 C.3 1 noname -0.0532 10 C7 -4.0384 -0.7906 0.9662 C.3 1 noname -0.0524 11 C8 -6.0893 -2.1862 1.2642 C.3 1 noname -0.0528 12 C9 -3.3385 0.2237 0.0594 C.3 1 noname -0.0422 13 C10 -7.4402 -2.5675 0.6555 C.3 1 noname -0.0439 14 C11 -0.2659 -1.7660 -7.2657 C.3 1 noname -0.0561 15 C12 -0.1952 3.2023 -1.6539 C.3 1 noname 0.0350 16 C13 -1.9876 0.6050 0.6682 C.3 1 noname 0.0089 17 C14 -8.1401 -3.5818 1.5623 C.3 1 noname 0.0335 18 C15 0.5970 -2.5070 -8.2891 C.3 1 noname -0.0654 19 C16 -0.8183 2.2994 -0.8467 C.1 1 noname -0.1014 20 C17 -1.3645 1.5079 -0.1390 C.1 1 noname -0.1022 21 C18 -9.4292 -3.9457 0.9814 C.2 1 noname 0.1348 22 H1 1.1427 1.5278 -5.1938 H 1 noname 0.0267 23 H2 1.3916 0.2066 -4.0273 H 1 noname 0.0267 24 H3 -0.9663 2.1448 -4.0450 H 1 noname 0.0293 25 H4 -0.7174 0.8236 -2.8785 H 1 noname 0.0293 26 H5 -0.9899 0.4887 -5.9156 H 1 noname 0.0266 27 H6 -0.7410 -0.8325 -4.7491 H 1 noname 0.0266 28 H7 1.4152 1.8627 -2.1567 H 1 noname 0.0610 29 H8 1.1192 -0.1283 -7.0645 H 1 noname 0.0266 30 H9 1.3681 -1.4495 -5.8979 H 1 noname 0.0266 31 H10 -6.0096 -0.2807 0.2625 H 1 noname 0.0266 32 H11 -5.2328 -1.6122 -0.6273 H 1 noname 0.0266 33 H12 -4.1949 -0.3503 1.9510 H 1 noname 0.0267 34 H13 -3.4181 -1.6819 1.0612 H 1 noname 0.0267 35 H14 -6.2458 -1.7459 2.2490 H 1 noname 0.0267 36 H15 -5.4690 -3.0775 1.3592 H 1 noname 0.0267 37 H16 -3.9588 1.1149 -0.0355 H 1 noname 0.0276 38 H17 -3.1820 -0.2167 -0.9253 H 1 noname 0.0276 39 H18 -8.0604 -1.6763 0.5606 H 1 noname 0.0272 40 H19 -7.2836 -3.0078 -0.3292 H 1 noname 0.0272 41 H20 -1.0134 -1.1674 -7.7862 H 1 noname 0.0264 42 H21 -0.7645 -2.4886 -6.6197 H 1 noname 0.0264 43 H22 -0.9428 3.8009 -2.1744 H 1 noname 0.0429 44 H23 0.4363 3.8542 -1.0503 H 1 noname 0.0429 45 H24 -2.1441 1.0453 1.6529 H 1 noname 0.0402 46 H25 -1.3673 -0.2863 0.7631 H 1 noname 0.0402 47 H26 -8.2966 -3.1415 2.5470 H 1 noname 0.0372 48 H27 -7.5198 -4.4730 1.6572 H 1 noname 0.0372 49 H28 -0.0345 -3.1589 -8.8927 H 1 noname 0.0230 50 H29 1.0956 -1.7844 -8.9351 H 1 noname 0.0230 51 H30 1.3445 -3.1056 -7.7685 H 1 noname 0.0230 52 H31 1.8850 3.9888 -2.9761 H 1 noname 0.2104 53 H32 -11.2009 -4.7701 1.5174 H 1 noname 0.2213 @BOND 1 7 1 1 2 1 52 1 3 2 21 1 4 2 53 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 15 1 17 7 28 1 18 8 14 1 19 8 29 1 20 8 30 1 21 9 10 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 12 1 26 10 33 1 27 10 34 1 28 11 13 1 29 11 35 1 30 11 36 1 31 12 16 1 32 12 37 1 33 12 38 1 34 13 17 1 35 13 39 1 36 13 40 1 37 14 18 1 38 14 41 1 39 14 42 1 40 15 19 1 41 15 43 1 42 15 44 1 43 16 20 1 44 16 45 1 45 16 46 1 46 17 21 1 47 17 47 1 48 17 48 1 49 18 49 1 50 18 50 1 51 18 51 1 52 19 20 3 @SUBSTRUCTURE 1 noname 1