@MOLECULE 76960799 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0740 -4.1681 -1.2369 O.3 1 noname -0.1356 2 O2 3.6031 -1.3214 0.0520 O.3 1 noname -0.1423 3 O3 1.2151 -5.4690 -0.2304 O.3 1 noname -0.2610 4 O4 -1.9578 -1.9317 -2.1697 O.2 1 noname -0.2922 5 O5 2.4756 0.7207 -0.9661 O.2 1 noname -0.2936 6 O6 -2.8092 0.2445 -4.8747 O.2 1 noname -0.2990 7 O7 -2.4966 -5.9143 -1.3293 O.2 1 noname -0.2506 8 O8 5.5339 -0.8629 1.0873 O.2 1 noname -0.2509 9 C1 0.1539 -2.0492 -1.2685 C.2 1 noname 0.0768 10 C2 1.3467 -1.3071 -0.9542 C.2 1 noname 0.0539 11 C3 -0.8531 0.1159 -2.0634 C.2 1 noname 0.0697 12 C4 0.2663 0.8149 -1.7108 C.2 1 noname 0.0677 13 C5 -0.9243 -1.2945 -1.8421 C.2 1 noname 0.0989 14 C6 1.3915 0.1106 -1.1945 C.2 1 noname 0.0921 15 C7 -2.0175 0.7552 -2.7274 C.3 1 noname 0.0352 16 C8 0.0863 -3.4598 -0.9800 C.2 1 noname 0.0722 17 C9 2.4800 -1.9873 -0.3988 C.2 1 noname 0.0577 18 C10 1.2331 -4.1203 -0.4814 C.2 1 noname 0.0739 19 C11 2.4306 -3.3877 -0.3079 C.2 1 noname 0.0448 20 C12 0.3895 2.2873 -1.8482 C.3 1 noname -0.0355 21 C13 -1.8991 0.7715 -4.2009 C.2 1 noname 0.1335 22 C14 -0.7869 1.3891 -4.9388 C.3 1 noname -0.0054 23 C15 -1.7317 -5.2037 -0.6272 C.2 1 noname 0.1587 24 C16 4.4971 -1.5658 1.0764 C.2 1 noname 0.1572 25 C17 1.5446 -5.8576 1.1156 C.3 1 noname 0.0424 26 C18 -1.7154 -5.4608 0.8258 C.3 1 noname 0.0224 27 C19 4.2780 -2.4530 2.2256 C.3 1 noname 0.0224 28 H1 -2.9305 0.2325 -2.4421 H 1 noname 0.0397 29 H2 -1.9714 1.8027 -2.4296 H 1 noname 0.0397 30 H3 3.2906 -3.8969 -0.0894 H 1 noname 0.0679 31 H4 1.2203 2.5219 -2.5137 H 1 noname 0.0281 32 H5 -0.5337 2.6921 -2.2629 H 1 noname 0.0281 33 H6 0.5725 2.7296 -0.8688 H 1 noname 0.0281 34 H7 0.1477 0.9002 -4.6636 H 1 noname 0.0310 35 H8 -0.9543 1.2761 -6.0099 H 1 noname 0.0310 36 H9 -0.7296 2.4487 -4.6898 H 1 noname 0.0310 37 H10 1.4996 -6.9433 1.2016 H 1 noname 0.0535 38 H11 0.8326 -5.4085 1.8080 H 1 noname 0.0535 39 H12 2.5510 -5.5155 1.3565 H 1 noname 0.0535 40 H13 -2.1277 -4.5997 1.3518 H 1 noname 0.0336 41 H14 -2.3170 -6.3428 1.0455 H 1 noname 0.0336 42 H15 -0.6897 -5.6298 1.1534 H 1 noname 0.0336 43 H16 5.0335 -3.2386 2.2273 H 1 noname 0.0336 44 H17 3.2872 -2.9018 2.1544 H 1 noname 0.0336 45 H18 4.3505 -1.8771 3.1482 H 1 noname 0.0336 @BOND 1 1 16 1 2 1 23 1 3 2 17 1 4 2 24 1 5 3 18 1 6 3 25 1 7 4 13 2 8 5 14 2 9 6 21 2 10 7 23 2 11 8 24 2 12 9 10 2 13 9 13 1 14 9 16 1 15 10 14 1 16 10 17 1 17 11 12 2 18 11 13 1 19 11 15 1 20 12 14 1 21 12 20 1 22 15 21 1 23 15 28 1 24 15 29 1 25 16 18 2 26 17 19 2 27 18 19 1 28 19 30 1 29 20 31 1 30 20 32 1 31 20 33 1 32 21 22 1 33 22 34 1 34 22 35 1 35 22 36 1 36 23 26 1 37 24 27 1 38 25 37 1 39 25 38 1 40 25 39 1 41 26 40 1 42 26 41 1 43 26 42 1 44 27 43 1 45 27 44 1 46 27 45 1 @SUBSTRUCTURE 1 noname 1