@MOLECULE 76961581 87 88 1 SMALL USER_CHARGES @ATOM 1 O1 0.0882 -1.0348 1.2980 O.3 1 noname -0.3368 2 O2 1.8360 -1.0849 2.8403 O.3 1 noname -0.3129 3 O3 3.0879 0.9353 1.4939 O.3 1 noname -0.3655 4 O4 2.3908 -3.1560 3.8174 O.3 1 noname -0.3411 5 O5 1.2333 0.4356 -1.3453 O.3 1 noname -0.3683 6 O6 1.1360 1.4808 3.7518 O.3 1 noname -0.3715 7 O7 2.3386 -1.8596 7.0689 O.3 1 noname -0.3684 8 O8 0.4852 -0.8064 5.3356 O.3 1 noname -0.3849 9 O9 0.6777 -3.8869 0.4176 O.3 1 noname -0.3744 10 O10 0.1226 -4.3537 5.3848 O.3 1 noname -0.3873 11 O11 5.0709 -4.1398 4.1927 O.3 1 noname -0.3744 12 C1 0.9620 -0.2064 2.0675 C.3 1 noname 0.2243 13 C2 1.7697 0.5884 1.0290 C.3 1 noname 0.1430 14 C3 1.7413 -0.3105 -0.2234 C.3 1 noname 0.1180 15 C4 0.8281 -1.4939 0.1635 C.3 1 noname 0.1134 16 C5 1.2540 -2.2740 3.4363 C.3 1 noname 0.1899 17 C6 0.1558 0.8361 2.9071 C.3 1 noname 0.1041 18 C7 0.3013 -2.0120 4.6484 C.3 1 noname 0.1335 19 C8 0.5080 -3.0334 5.7759 C.3 1 noname 0.1137 20 C9 2.0400 -3.0127 6.2447 C.3 1 noname 0.1151 21 C10 3.1236 -3.0049 5.0836 C.3 1 noname 0.1129 22 C11 1.6243 -2.8319 0.1970 C.3 1 noname 0.0762 23 C12 4.1194 -4.1852 5.2588 C.3 1 noname 0.0762 24 C13 3.7771 1.7623 0.5316 C.3 1 noname 0.0654 25 C14 1.3038 -0.3393 -2.5566 C.3 1 noname 0.0652 26 C15 0.5875 2.4282 4.6720 C.3 1 noname 0.0648 27 C16 1.6786 -1.9275 8.3402 C.3 1 noname 0.0652 28 C17 1.3377 -5.1480 0.4441 C.3 1 noname 0.0647 29 C18 5.0964 2.0598 1.0007 C.2 1 noname -0.0782 30 C19 0.7045 0.4047 -3.6222 C.2 1 noname -0.0782 31 C20 6.0025 -5.2062 4.3770 C.3 1 noname 0.0647 32 C21 1.6033 3.0940 5.4468 C.2 1 noname -0.0782 33 C22 1.8516 -0.7426 9.0805 C.2 1 noname -0.0782 34 C23 0.3972 -6.1786 0.7386 C.2 1 noname -0.0782 35 C24 6.1879 1.6543 0.3180 C.2 1 noname -0.0887 36 C25 -0.3973 -0.0430 -4.2529 C.2 1 noname -0.0887 37 C26 6.9877 -5.2012 3.3487 C.2 1 noname -0.0782 38 C27 1.6394 3.0031 6.7809 C.2 1 noname -0.0888 39 C28 0.8380 0.1047 9.3440 C.2 1 noname -0.0887 40 C29 0.5086 -6.9242 1.8425 C.2 1 noname -0.0888 41 C30 7.9539 -6.1207 3.3476 C.2 1 noname -0.0888 42 H1 1.2335 1.5195 0.8054 H 1 noname 0.0690 43 H2 2.7553 -0.6766 -0.4318 H 1 noname 0.0661 44 H3 0.0137 -1.6578 -0.5026 H 1 noname 0.0657 45 H4 0.7034 -2.8869 2.6991 H 1 noname 0.0953 46 H5 -0.6031 0.3115 3.4955 H 1 noname 0.0624 47 H6 -0.3271 1.5904 2.2799 H 1 noname 0.0624 48 H7 -0.7268 -2.0734 4.2700 H 1 noname 0.0682 49 H8 -0.1902 -2.7443 6.5667 H 1 noname 0.0658 50 H9 2.1894 -3.9253 6.8236 H 1 noname 0.0660 51 H10 3.6800 -2.0649 5.0128 H 1 noname 0.0657 52 H11 2.1310 -2.9623 -0.7716 H 1 noname 0.0594 53 H12 2.4028 -2.7781 0.9723 H 1 noname 0.0594 54 H13 3.5270 -5.1181 5.2394 H 1 noname 0.0594 55 H14 4.5842 -4.0477 6.2443 H 1 noname 0.0594 56 H15 3.2346 2.6912 0.3435 H 1 noname 0.0611 57 H16 3.8548 1.2629 -0.4300 H 1 noname 0.0611 58 H17 0.7878 -1.2733 -2.4837 H 1 noname 0.0611 59 H18 2.3408 -0.5976 -2.7905 H 1 noname 0.0611 60 H19 0.8863 -0.2458 4.6888 H 1 noname 0.2108 61 H20 -0.8263 -4.3580 5.1400 H 1 noname 0.2106 62 H21 -0.1079 1.9231 5.3423 H 1 noname 0.0611 63 H22 0.0573 3.1499 4.0506 H 1 noname 0.0611 64 H23 0.6146 -2.1088 8.1880 H 1 noname 0.0611 65 H24 2.1399 -2.7691 8.8569 H 1 noname 0.0611 66 H25 1.7943 -5.3395 -0.5270 H 1 noname 0.0611 67 H26 2.1138 -5.0952 1.2076 H 1 noname 0.0611 68 H27 5.1927 2.5834 1.8380 H 1 noname 0.0593 69 H28 1.1336 1.2681 -3.8944 H 1 noname 0.0593 70 H29 5.4717 -6.1581 4.3670 H 1 noname 0.0611 71 H30 6.4679 -5.1875 5.3625 H 1 noname 0.0611 72 H31 2.2701 3.6649 4.9638 H 1 noname 0.0593 73 H32 2.7676 -0.5931 9.4266 H 1 noname 0.0593 74 H33 -0.3388 -6.3309 0.0862 H 1 noname 0.0593 75 H34 7.0865 1.8839 0.6424 H 1 noname 0.0535 76 H35 6.1053 1.1250 -0.5192 H 1 noname 0.0535 77 H36 -0.8423 -0.8935 -3.9804 H 1 noname 0.0535 78 H37 -0.7787 0.4603 -5.0032 H 1 noname 0.0535 79 H38 6.9422 -4.5059 2.6374 H 1 noname 0.0593 80 H39 0.9904 2.4474 7.2980 H 1 noname 0.0535 81 H40 2.3237 3.5046 7.2947 H 1 noname 0.0535 82 H41 1.0292 0.8919 9.9152 H 1 noname 0.0535 83 H42 -0.0896 -0.0195 9.0036 H 1 noname 0.0535 84 H43 -0.1498 -7.6436 2.0084 H 1 noname 0.0535 85 H44 1.2346 -6.7913 2.5141 H 1 noname 0.0535 86 H45 8.0283 -6.8303 4.0448 H 1 noname 0.0535 87 H46 8.6278 -6.1030 2.6272 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 15 1 3 12 2 1 4 16 2 1 5 13 3 1 6 3 24 1 7 4 16 1 8 4 21 1 9 14 5 1 10 5 25 1 11 6 17 1 12 6 26 1 13 20 7 1 14 7 27 1 15 18 8 1 16 8 60 1 17 9 22 1 18 9 28 1 19 19 10 1 20 10 61 1 21 11 23 1 22 11 31 1 23 12 13 1 24 12 17 1 25 13 14 1 26 13 42 1 27 14 15 1 28 14 43 1 29 15 22 1 30 15 44 1 31 16 18 1 32 16 45 1 33 17 46 1 34 17 47 1 35 18 19 1 36 18 48 1 37 19 20 1 38 19 49 1 39 20 21 1 40 20 50 1 41 21 23 1 42 21 51 1 43 22 52 1 44 22 53 1 45 23 54 1 46 23 55 1 47 24 29 1 48 24 56 1 49 24 57 1 50 25 30 1 51 25 58 1 52 25 59 1 53 26 32 1 54 26 62 1 55 26 63 1 56 27 33 1 57 27 64 1 58 27 65 1 59 28 34 1 60 28 66 1 61 28 67 1 62 29 35 2 63 29 68 1 64 30 36 2 65 30 69 1 66 31 37 1 67 31 70 1 68 31 71 1 69 32 38 2 70 32 72 1 71 33 39 2 72 33 73 1 73 34 40 2 74 34 74 1 75 35 75 1 76 35 76 1 77 36 77 1 78 36 78 1 79 37 41 2 80 37 79 1 81 38 80 1 82 38 81 1 83 39 82 1 84 39 83 1 85 40 84 1 86 40 85 1 87 41 86 1 88 41 87 1 @SUBSTRUCTURE 1 noname 1