@MOLECULE 90478889 72 73 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0094 -5.3202 -2.6216 O.3 1 noname -0.3866 2 O2 -3.8000 -2.4804 -0.4737 O.3 1 noname -0.3772 3 O3 -5.3361 -2.5170 -2.4438 O.3 1 noname -0.3877 4 O4 -1.1139 -1.9247 -1.1080 O.3 1 noname -0.2048 5 O5 -5.9994 -3.5885 -4.9613 O.3 1 noname -0.2054 6 O6 -3.0211 -4.9322 0.7272 O.2 1 noname -0.2924 7 O7 0.1326 -1.2669 -2.8647 O.2 1 noname -0.2579 8 O8 -7.0068 -5.3999 -5.8427 O.2 1 noname -0.2579 9 O9 2.5907 2.6960 -1.0188 O.3 1 noname -0.2641 10 O10 1.8544 -0.2609 2.6195 O.3 1 noname -0.2641 11 O11 2.9903 2.0171 1.6055 O.3 1 noname -0.2543 12 O12 -7.6133 0.0953 -7.8861 O.3 1 noname -0.2641 13 O13 -9.6897 -3.7815 -9.6700 O.3 1 noname -0.2641 14 O14 -9.2593 -1.0763 -9.7370 O.3 1 noname -0.2543 15 C1 -3.8334 -4.3467 -1.9972 C.3 1 noname 0.1200 16 C2 -2.9760 -3.4538 -1.0980 C.3 1 noname 0.1718 17 C3 -4.5121 -3.4904 -3.0682 C.3 1 noname 0.1073 18 C4 -1.9096 -2.7534 -1.9425 C.3 1 noname 0.0951 19 C5 -5.3695 -4.3833 -3.9674 C.3 1 noname 0.0854 20 C6 -2.3283 -4.2710 -0.0761 C.2 1 noname 0.1491 21 C7 -0.1029 -1.2044 -1.6387 C.2 1 noname 0.0892 22 C8 -6.8104 -4.1658 -5.8732 C.2 1 noname 0.0891 23 C9 0.6760 -0.3932 -0.8218 C.2 1 noname 0.0017 24 C10 -7.4271 -3.3878 -6.8462 C.2 1 noname 0.0017 25 C11 0.8787 -0.7376 0.5096 C.2 1 noname 0.0204 26 C12 1.2522 0.7624 -1.3361 C.2 1 noname 0.0204 27 C13 -8.2621 -3.9822 -7.7851 C.2 1 noname 0.0203 28 C14 -7.2087 -2.0155 -6.8801 C.2 1 noname 0.0203 29 C15 2.0311 1.5736 -0.5192 C.2 1 noname 0.0514 30 C16 1.6576 0.0736 1.3265 C.2 1 noname 0.0514 31 C17 2.2338 1.2292 0.8121 C.2 1 noname 0.0712 32 C18 -7.8254 -1.2375 -7.8531 C.2 1 noname 0.0514 33 C19 -8.8787 -3.2042 -8.7581 C.2 1 noname 0.0514 34 C20 -8.6604 -1.8319 -8.7920 C.2 1 noname 0.0712 35 C21 3.8762 2.3923 -1.5402 C.3 1 noname 0.0424 36 C22 3.0127 -1.0754 2.7266 C.3 1 noname 0.0424 37 C23 2.1663 2.9905 2.2299 C.3 1 noname 0.0425 38 C24 -6.4918 0.3759 -8.7107 C.3 1 noname 0.0424 39 C25 -8.9269 -4.1706 -10.8027 C.3 1 noname 0.0424 40 C26 -10.5164 -0.6247 -9.2553 C.3 1 noname 0.0425 41 H1 -4.5931 -4.8457 -1.3956 H 1 noname 0.0664 42 H2 -3.7524 -2.9914 -3.6698 H 1 noname 0.0653 43 H3 -2.3932 -2.1434 -2.7055 H 1 noname 0.0609 44 H4 -1.2771 -3.5007 -2.4218 H 1 noname 0.0609 45 H5 -6.1292 -4.8823 -3.3657 H 1 noname 0.0601 46 H6 -4.7370 -5.1305 -4.4467 H 1 noname 0.0601 47 H7 -1.3104 -4.3023 -0.0177 H 1 noname 0.1075 48 H8 -2.5746 -5.8687 -1.9357 H 1 noname 0.2107 49 H9 -3.2508 -1.9084 0.1023 H 1 noname 0.2117 50 H10 -5.7709 -1.9685 -3.1297 H 1 noname 0.2106 51 H11 0.4558 -1.5856 0.8870 H 1 noname 0.0659 52 H12 1.1034 1.0152 -2.3131 H 1 noname 0.0659 53 H13 -8.4223 -4.9892 -7.7602 H 1 noname 0.0659 54 H14 -6.5960 -1.5794 -6.1911 H 1 noname 0.0659 55 H15 4.3280 3.2985 -1.9436 H 1 noname 0.0535 56 H16 3.7807 1.6501 -2.3327 H 1 noname 0.0535 57 H17 4.5064 1.9952 -0.7445 H 1 noname 0.0535 58 H18 3.1716 -1.3455 3.7706 H 1 noname 0.0535 59 H19 2.8768 -1.9800 2.1339 H 1 noname 0.0535 60 H20 3.8787 -0.5259 2.3576 H 1 noname 0.0535 61 H21 2.7771 3.6266 2.8705 H 1 noname 0.0535 62 H22 1.4066 2.4916 2.8315 H 1 noname 0.0535 63 H23 1.6827 3.6006 1.4669 H 1 noname 0.0535 64 H24 -6.3206 1.4520 -8.7373 H 1 noname 0.0535 65 H25 -6.6836 0.0134 -9.7206 H 1 noname 0.0535 66 H26 -5.6104 -0.1224 -8.3071 H 1 noname 0.0535 67 H27 -9.5816 -4.6367 -11.5390 H 1 noname 0.0535 68 H28 -8.4539 -3.2920 -11.2415 H 1 noname 0.0535 69 H29 -8.1595 -4.8818 -10.4971 H 1 noname 0.0535 70 H30 -11.0000 -0.0146 -10.0182 H 1 noname 0.0535 71 H31 -11.1465 -1.4833 -9.0235 H 1 noname 0.0535 72 H32 -10.3678 -0.0293 -8.3544 H 1 noname 0.0535 @BOND 1 15 1 1 2 1 48 1 3 16 2 1 4 2 49 1 5 17 3 1 6 3 50 1 7 4 18 1 8 4 21 1 9 5 19 1 10 5 22 1 11 6 20 2 12 7 21 2 13 8 22 2 14 9 29 1 15 9 35 1 16 10 30 1 17 10 36 1 18 11 31 1 19 11 37 1 20 12 32 1 21 12 38 1 22 13 33 1 23 13 39 1 24 14 34 1 25 14 40 1 26 15 16 1 27 15 17 1 28 15 41 1 29 16 18 1 30 16 20 1 31 17 19 1 32 17 42 1 33 18 43 1 34 18 44 1 35 19 45 1 36 19 46 1 37 20 47 1 38 21 23 1 39 22 24 1 40 23 25 2 41 23 26 1 42 24 27 2 43 24 28 1 44 25 30 1 45 25 51 1 46 26 29 2 47 26 52 1 48 27 33 1 49 27 53 1 50 28 32 2 51 28 54 1 52 29 31 1 53 30 31 2 54 32 34 1 55 33 34 2 56 35 55 1 57 35 56 1 58 35 57 1 59 36 58 1 60 36 59 1 61 36 60 1 62 37 61 1 63 37 62 1 64 37 63 1 65 38 64 1 66 38 65 1 67 38 66 1 68 39 67 1 69 39 68 1 70 39 69 1 71 40 70 1 72 40 71 1 73 40 72 1 @SUBSTRUCTURE 1 noname 1