@MOLECULE 101306700 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7571 3.9807 3.3218 O.3 1 noname -0.3682 2 O2 0.6182 4.0967 1.0935 O.3 1 noname -0.3859 3 O3 -0.0243 -0.3386 0.7414 O.3 1 noname -0.3892 4 O4 3.6379 2.8503 0.7681 O.3 1 noname -0.2034 5 O5 2.6306 0.4114 -2.6535 O.3 1 noname -0.2049 6 O6 1.0936 1.5669 -4.8976 O.3 1 noname -0.3896 7 O7 5.8644 2.9075 1.1115 O.2 1 noname -0.2549 8 O8 4.4646 -0.4022 -3.6564 O.2 1 noname -0.2551 9 C1 0.0945 1.8719 1.9263 C.3 1 noname 0.0486 10 C2 0.7451 1.8086 -1.5203 C.3 1 noname 0.0085 11 C3 1.2388 2.9121 1.6047 C.3 1 noname 0.1073 12 C4 -0.6702 2.5717 3.1158 C.3 1 noname 0.0933 13 C5 -0.6236 1.4830 -0.6650 C.3 1 noname -0.0038 14 C6 1.7271 3.1968 3.0850 C.3 1 noname 0.0254 15 C7 0.3851 3.3162 3.8793 C.3 1 noname 0.0927 16 C8 -0.6212 0.9646 0.8244 C.3 1 noname 0.0737 17 C9 2.2904 2.3575 0.5686 C.3 1 noname 0.0977 18 C10 1.3048 0.4473 -2.0800 C.3 1 noname 0.0790 19 C11 1.8924 2.6952 -0.8936 C.3 1 noname -0.0145 20 C12 0.2679 0.1188 -3.1820 C.3 1 noname 0.0149 21 C13 0.3032 2.5704 -2.8287 C.3 1 noname -0.0154 22 C14 0.0614 1.4766 -3.9180 C.3 1 noname 0.0680 23 C15 -1.6077 0.5624 -1.5391 C.3 1 noname -0.0466 24 C16 -0.9474 -0.4821 -2.4580 C.3 1 noname -0.0448 25 C17 2.4467 4.5701 3.2691 C.3 1 noname -0.0544 26 C18 2.6475 2.0699 3.7183 C.3 1 noname -0.0544 27 C19 -2.0478 0.6598 1.4548 C.3 1 noname -0.0353 28 C20 -1.2310 1.6443 -4.7505 C.3 1 noname -0.0357 29 C21 4.8523 2.1964 0.9308 C.2 1 noname 0.1400 30 C22 3.3640 -0.6643 -3.1216 C.2 1 noname 0.1395 31 C23 5.0584 0.7371 0.9711 C.3 1 noname 0.0220 32 C24 2.9922 -2.0942 -3.0464 C.3 1 noname 0.0220 33 H1 0.5517 1.0299 2.4256 H 1 noname 0.0391 34 H2 -1.2046 1.9440 3.8151 H 1 noname 0.0636 35 H3 -1.1071 2.4572 -0.5370 H 1 noname 0.0339 36 H4 0.3858 3.0839 4.9425 H 1 noname 0.0637 37 H5 2.3110 1.2649 0.6447 H 1 noname 0.0640 38 H6 1.3600 -0.2723 -1.2581 H 1 noname 0.0619 39 H7 1.6663 3.7656 -0.9831 H 1 noname 0.0301 40 H8 2.7986 2.6073 -1.4949 H 1 noname 0.0301 41 H9 0.6091 -0.6330 -3.8833 H 1 noname 0.0359 42 H10 -0.5491 3.2345 -2.6216 H 1 noname 0.0302 43 H11 1.0801 3.2535 -3.2031 H 1 noname 0.0302 44 H12 -2.2966 -0.0823 -0.9858 H 1 noname 0.0271 45 H13 -2.2979 1.2063 -2.1033 H 1 noname 0.0271 46 H14 -0.6236 -1.3477 -1.8778 H 1 noname 0.0271 47 H15 -1.6772 -0.8554 -3.1870 H 1 noname 0.0271 48 H16 2.7607 4.6984 4.3095 H 1 noname 0.0238 49 H17 1.7958 5.4123 3.0185 H 1 noname 0.0238 50 H18 3.3342 4.6337 2.6365 H 1 noname 0.0238 51 H19 2.8665 2.2487 4.7771 H 1 noname 0.0238 52 H20 2.2605 1.0483 3.6877 H 1 noname 0.0238 53 H21 3.5987 2.0225 3.2219 H 1 noname 0.0238 54 H22 -2.6393 1.5656 1.3748 H 1 noname 0.0260 55 H23 -1.9799 0.3565 2.4962 H 1 noname 0.0260 56 H24 -2.6272 -0.1540 1.0294 H 1 noname 0.0260 57 H25 1.3068 4.7620 0.8845 H 1 noname 0.2110 58 H26 -0.1002 -0.7886 1.6086 H 1 noname 0.2108 59 H27 -2.0974 1.5907 -4.0913 H 1 noname 0.0260 60 H28 -1.2903 0.8492 -5.4937 H 1 noname 0.0260 61 H29 -1.2164 2.6113 -5.2534 H 1 noname 0.0260 62 H30 1.0183 0.8151 -5.5217 H 1 noname 0.2108 63 H31 4.4909 0.3127 1.7993 H 1 noname 0.0336 64 H32 6.1183 0.5236 1.1097 H 1 noname 0.0336 65 H33 4.7184 0.2961 0.0340 H 1 noname 0.0336 66 H34 3.7470 -2.6364 -2.4769 H 1 noname 0.0336 67 H35 2.0249 -2.1926 -2.5535 H 1 noname 0.0336 68 H36 2.9305 -2.5070 -4.0533 H 1 noname 0.0336 @BOND 1 12 1 1 2 15 1 1 3 11 2 1 4 2 57 1 5 16 3 1 6 3 58 1 7 17 4 1 8 4 29 1 9 18 5 1 10 5 30 1 11 22 6 1 12 6 62 1 13 7 29 2 14 8 30 2 15 9 11 1 16 9 12 1 17 9 16 1 18 9 33 1 19 10 13 1 20 10 18 1 21 10 19 1 22 10 21 1 23 11 14 1 24 11 17 1 25 12 15 1 26 12 34 1 27 13 16 1 28 13 23 1 29 13 35 1 30 14 15 1 31 14 25 1 32 14 26 1 33 15 36 1 34 16 27 1 35 17 19 1 36 17 37 1 37 18 20 1 38 18 38 1 39 19 39 1 40 19 40 1 41 20 22 1 42 20 24 1 43 20 41 1 44 21 22 1 45 21 42 1 46 21 43 1 47 22 28 1 48 23 24 1 49 23 44 1 50 23 45 1 51 24 46 1 52 24 47 1 53 25 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 27 56 1 62 28 59 1 63 28 60 1 64 28 61 1 65 29 31 1 66 30 32 1 67 31 63 1 68 31 64 1 69 31 65 1 70 32 66 1 71 32 67 1 72 32 68 1 @SUBSTRUCTURE 1 noname 1