@MOLECULE 91618055 72 73 1 SMALL USER_CHARGES @ATOM 1 O1 -11.0055 2.8813 -9.1045 O.3 1 noname -0.3412 2 O2 -9.4220 4.2464 -8.0770 O.3 1 noname -0.3467 3 O3 -12.3424 1.2258 -5.5424 O.3 1 noname -0.2015 4 O4 -13.9674 1.5466 -8.0482 O.3 1 noname -0.2016 5 O5 -9.5898 1.8910 -5.8657 O.3 1 noname -0.1998 6 O6 -11.9997 5.6605 -9.4389 O.3 1 noname -0.2060 7 O7 -13.6065 0.0868 -4.1141 O.2 1 noname -0.2548 8 O8 -15.9419 0.9549 -8.8544 O.2 1 noname -0.2548 9 O9 -8.7188 0.9218 -4.0502 O.2 1 noname -0.2546 10 O10 -11.7709 7.6704 -10.3205 O.2 1 noname -0.2552 11 O11 -2.2707 -0.2383 -6.7913 O.3 1 noname -0.1517 12 O12 -0.2610 -1.0387 -7.2168 O.2 1 noname -0.2510 13 C1 -11.8287 1.6368 -6.8198 C.3 1 noname 0.1284 14 C2 -12.9315 2.4147 -7.5871 C.3 1 noname 0.1253 15 C3 -10.5827 2.5414 -6.6490 C.3 1 noname 0.1474 16 C4 -12.3492 3.2700 -8.7636 C.3 1 noname 0.1142 17 C5 -10.0296 2.9316 -8.0494 C.3 1 noname 0.1876 18 C6 -12.4547 4.7737 -8.4334 C.3 1 noname 0.0854 19 C7 -8.3878 4.6449 -7.0909 C.3 1 noname 0.0584 20 C8 -7.1639 3.6488 -7.1778 C.3 1 noname -0.0228 21 C9 -8.0177 6.2106 -7.1581 C.3 1 noname -0.0385 22 C10 -6.3465 3.5669 -5.8556 C.3 1 noname 0.0056 23 C11 -13.1454 0.1719 -5.2699 C.2 1 noname 0.1408 24 C12 -15.2483 1.8715 -8.3640 C.2 1 noname 0.1407 25 C13 -9.5587 1.7258 -4.5118 C.2 1 noname 0.1414 26 C14 -5.3112 2.5282 -6.0830 C.2 1 noname -0.0590 27 C15 -13.4478 -0.8965 -6.2222 C.3 1 noname 0.0220 28 C16 -15.8638 3.1956 -8.1332 C.3 1 noname 0.0220 29 C17 -12.1353 7.0139 -9.3224 C.2 1 noname 0.1390 30 C18 -10.4001 2.4612 -3.5471 C.3 1 noname 0.0220 31 C19 -4.2833 2.7931 -7.0147 C.2 1 noname -0.0513 32 C20 -5.4187 1.2266 -5.5341 C.2 1 noname -0.0513 33 C21 -12.6588 7.7277 -8.1252 C.3 1 noname 0.0220 34 C22 -3.3670 1.8028 -7.4078 C.2 1 noname -0.0199 35 C23 -4.4072 0.2819 -5.8181 C.2 1 noname -0.0199 36 C24 -3.3437 0.5898 -6.7048 C.2 1 noname -0.0017 37 C25 -0.9227 -0.0034 -7.0176 C.2 1 noname 0.1561 38 C26 -0.1735 1.2774 -6.9138 C.3 1 noname 0.0224 39 H1 -11.4802 0.7453 -7.3642 H 1 noname 0.0668 40 H2 -13.3571 3.0421 -6.8053 H 1 noname 0.0667 41 H3 -10.8588 3.4677 -6.1497 H 1 noname 0.0692 42 H4 -12.9439 3.0885 -9.6587 H 1 noname 0.0657 43 H5 -9.3238 2.1881 -8.4083 H 1 noname 0.0952 44 H6 -13.4986 5.0139 -8.2785 H 1 noname 0.0601 45 H7 -11.9045 5.0020 -7.5173 H 1 noname 0.0601 46 H8 -8.8029 4.5307 -6.0874 H 1 noname 0.0601 47 H9 -7.4595 2.6277 -7.4335 H 1 noname 0.0296 48 H10 -6.5493 3.9976 -8.0103 H 1 noname 0.0296 49 H11 -7.2598 6.4909 -6.4232 H 1 noname 0.0257 50 H12 -7.6241 6.4194 -8.1479 H 1 noname 0.0257 51 H13 -8.8912 6.8465 -6.9970 H 1 noname 0.0257 52 H14 -7.0082 3.3126 -5.0274 H 1 noname 0.0317 53 H15 -5.8817 4.5281 -5.6192 H 1 noname 0.0317 54 H16 -14.5160 -1.0705 -6.2998 H 1 noname 0.0336 55 H17 -13.0693 -0.7046 -7.1935 H 1 noname 0.0336 56 H18 -12.9850 -1.8159 -5.8917 H 1 noname 0.0336 57 H19 -16.1762 3.6287 -9.0856 H 1 noname 0.0336 58 H20 -16.7497 3.0913 -7.5056 H 1 noname 0.0336 59 H21 -15.2197 3.8891 -7.6434 H 1 noname 0.0336 60 H22 -10.8884 1.7715 -2.8566 H 1 noname 0.0336 61 H23 -11.1701 3.0497 -3.9958 H 1 noname 0.0336 62 H24 -9.7730 3.1371 -2.9713 H 1 noname 0.0336 63 H25 -4.2006 3.7483 -7.4007 H 1 noname 0.0626 64 H26 -6.1933 0.9778 -4.9197 H 1 noname 0.0626 65 H27 -13.5088 8.3453 -8.4125 H 1 noname 0.0336 66 H28 -12.9892 7.0653 -7.3117 H 1 noname 0.0336 67 H29 -11.8679 8.3647 -7.7359 H 1 noname 0.0336 68 H30 -2.7326 1.9550 -8.1961 H 1 noname 0.0650 69 H31 -4.4649 -0.6224 -5.3596 H 1 noname 0.0650 70 H32 -0.7742 2.1768 -7.0035 H 1 noname 0.0336 71 H33 0.3775 1.3008 -5.9736 H 1 noname 0.0336 72 H34 0.6093 1.2635 -7.6721 H 1 noname 0.0336 @BOND 1 1 16 1 2 1 17 1 3 17 2 1 4 19 2 1 5 13 3 1 6 3 23 1 7 14 4 1 8 4 24 1 9 15 5 1 10 5 25 1 11 6 18 1 12 6 29 1 13 7 23 2 14 8 24 2 15 9 25 2 16 10 29 2 17 11 36 1 18 11 37 1 19 12 37 2 20 13 14 1 21 13 15 1 22 13 39 1 23 14 16 1 24 14 40 1 25 15 17 1 26 15 41 1 27 16 18 1 28 16 42 1 29 17 43 1 30 18 44 1 31 18 45 1 32 19 20 1 33 19 21 1 34 19 46 1 35 20 22 1 36 20 47 1 37 20 48 1 38 21 49 1 39 21 50 1 40 21 51 1 41 22 26 1 42 22 52 1 43 22 53 1 44 23 27 1 45 24 28 1 46 25 30 1 47 26 31 2 48 26 32 1 49 27 54 1 50 27 55 1 51 27 56 1 52 28 57 1 53 28 58 1 54 28 59 1 55 29 33 1 56 30 60 1 57 30 61 1 58 30 62 1 59 31 34 1 60 31 63 1 61 32 35 2 62 32 64 1 63 33 65 1 64 33 66 1 65 33 67 1 66 34 36 2 67 34 68 1 68 35 36 1 69 35 69 1 70 37 38 1 71 38 70 1 72 38 71 1 73 38 72 1 @SUBSTRUCTURE 1 noname 1