@MOLECULE 76961599 113 115 1 SMALL USER_CHARGES @ATOM 1 O1 2.1941 3.4919 2.7276 O.3 1 noname -0.3447 2 O2 -0.9164 4.3721 1.1008 O.3 1 noname -0.3440 3 O3 -0.7516 5.9454 -0.6659 O.3 1 noname -0.3434 4 O4 4.1294 4.9074 2.7378 O.3 1 noname -0.3466 5 O5 2.0560 3.8410 -0.2669 O.3 1 noname -0.3860 6 O6 4.6587 2.0819 1.6376 O.3 1 noname -0.3870 7 O7 6.7929 3.5387 1.5212 O.3 1 noname -0.2015 8 O8 -0.6546 8.1844 -2.0239 O.3 1 noname -0.3759 9 O9 0.6179 6.2733 -3.9533 O.3 1 noname -0.3896 10 O10 -6.9909 6.4316 1.2738 O.3 1 noname -0.3886 11 O11 -3.9664 2.7558 -3.0035 O.2 1 noname -0.3064 12 O12 -2.4150 9.2654 -6.0596 O.3 1 noname -0.2040 13 O13 8.5949 3.9524 0.2351 O.2 1 noname -0.2548 14 O14 -0.9629 7.9062 -7.3398 O.2 1 noname -0.2531 15 N1 0.7756 6.7515 1.7412 N.3 1 noname -0.3012 16 C1 1.4979 5.5101 1.4441 C.3 1 noname 0.0692 17 C2 1.1021 4.4214 2.5067 C.3 1 noname 0.1049 18 C3 1.2699 4.9996 0.0100 C.3 1 noname 0.1230 19 C4 -0.1583 3.6008 2.0487 C.3 1 noname 0.0860 20 C5 -0.2374 4.6954 -0.1462 C.3 1 noname 0.1857 21 C6 -1.6181 5.9049 -1.8163 C.3 1 noname 0.0928 22 C7 5.1575 2.4126 2.9254 C.3 1 noname 0.0961 23 C8 3.3046 3.9869 3.4933 C.3 1 noname 0.1612 24 C9 -3.1201 5.8606 -1.3176 C.3 1 noname -0.0052 25 C10 3.9746 2.6587 3.8882 C.3 1 noname 0.0298 26 C11 6.1804 3.5797 2.8017 C.3 1 noname 0.1217 27 C12 5.5249 4.9636 3.0154 C.3 1 noname 0.0876 28 C13 -1.3303 7.1553 -2.7503 C.3 1 noname 0.1101 29 C14 -3.4543 5.3614 0.1208 C.3 1 noname -0.0421 30 C15 -1.0981 3.2060 3.2039 C.3 1 noname -0.0359 31 C16 -4.5673 6.0167 1.0038 C.3 1 noname -0.0141 32 C17 -3.9658 4.9872 -2.2689 C.3 1 noname 0.0084 33 C18 5.9050 1.1339 3.3090 C.3 1 noname -0.0332 34 C19 -0.6508 6.8903 -4.1336 C.3 1 noname 0.0921 35 C20 1.1361 7.7722 0.7584 C.3 1 noname -0.0131 36 C21 1.1348 7.2158 3.0801 C.3 1 noname -0.0131 37 C22 5.7394 5.4116 4.4625 C.3 1 noname -0.0359 38 C23 -5.9566 6.2769 0.3053 C.3 1 noname 0.0751 39 C24 -0.4067 8.1876 -4.9642 C.3 1 noname 0.0624 40 C25 -3.9718 7.2201 1.7747 C.3 1 noname -0.0597 41 C26 -3.4268 3.6306 -2.2921 C.2 1 noname 0.1232 42 C27 -5.9288 7.4536 -0.5449 C.2 1 noname -0.0590 43 C28 8.0558 3.9885 1.3623 C.2 1 noname 0.1407 44 C29 -1.4624 8.6028 -0.9336 C.3 1 noname 0.0362 45 C30 -1.2565 8.4170 -6.2374 C.2 1 noname 0.1422 46 C31 8.7919 4.5172 2.5070 C.3 1 noname 0.0220 47 C32 -6.0266 7.4224 -1.8821 C.2 1 noname -0.0632 48 C33 -3.6653 8.6295 -5.6934 C.3 1 noname 0.0679 49 C34 -5.7660 8.5046 -2.6074 C.2 1 noname -0.0698 50 C35 -4.1938 9.2629 -4.3821 C.3 1 noname -0.0079 51 C36 -4.7719 8.3052 -3.4796 C.2 1 noname -0.0762 52 C37 -4.7133 8.9538 -6.7676 C.3 1 noname -0.0377 53 H1 2.5283 5.8118 1.4684 H 1 noname 0.0524 54 H2 0.9042 4.9219 3.4620 H 1 noname 0.0649 55 H3 1.6045 5.7668 -0.6942 H 1 noname 0.0671 56 H4 0.1423 2.6554 1.5782 H 1 noname 0.0629 57 H5 -0.3657 3.8472 -0.8226 H 1 noname 0.0951 58 H6 -1.3510 5.0239 -2.4150 H 1 noname 0.0635 59 H7 2.9604 4.5331 4.3734 H 1 noname 0.0923 60 H8 -3.4721 6.8850 -1.3309 H 1 noname 0.0334 61 H9 3.2541 1.8462 3.7938 H 1 noname 0.0349 62 H10 4.3734 2.7654 4.8970 H 1 noname 0.0349 63 H11 6.9315 3.4642 3.5832 H 1 noname 0.0667 64 H12 6.0173 5.6950 2.3745 H 1 noname 0.0630 65 H13 -2.2789 7.5921 -3.0298 H 1 noname 0.0658 66 H14 -3.5908 4.2800 0.1076 H 1 noname 0.0274 67 H15 -2.5498 5.5242 0.7069 H 1 noname 0.0274 68 H16 -0.5454 2.6190 3.9375 H 1 noname 0.0258 69 H17 -1.9252 2.6134 2.8131 H 1 noname 0.0258 70 H18 -1.4885 4.1062 3.6786 H 1 noname 0.0258 71 H19 -4.7477 5.2754 1.7841 H 1 noname 0.0329 72 H20 -4.9976 4.9623 -1.9183 H 1 noname 0.0347 73 H21 -3.9335 5.4083 -3.2737 H 1 noname 0.0347 74 H22 6.3464 1.2541 4.2984 H 1 noname 0.0260 75 H23 5.2084 0.2956 3.3214 H 1 noname 0.0260 76 H24 6.6927 0.9411 2.5807 H 1 noname 0.0260 77 H25 -1.2683 6.1886 -4.7034 H 1 noname 0.0634 78 H26 3.0059 4.0584 -0.1635 H 1 noname 0.2107 79 H27 0.5980 8.1384 3.3009 H 1 noname 0.0394 80 H28 0.8661 6.4548 3.8128 H 1 noname 0.0394 81 H29 0.5993 8.6948 0.9793 H 1 noname 0.0394 82 H30 0.8683 7.4260 -0.2398 H 1 noname 0.0394 83 H31 2.2095 7.9567 0.8033 H 1 noname 0.0394 84 H32 2.2082 7.4003 3.1250 H 1 noname 0.0394 85 H33 6.8077 5.4546 4.6749 H 1 noname 0.0258 86 H34 5.2631 4.7005 5.1374 H 1 noname 0.0258 87 H35 5.3004 6.3989 4.6061 H 1 noname 0.0258 88 H36 4.1108 2.8209 1.2998 H 1 noname 0.2109 89 H37 -6.2232 5.3825 -0.2690 H 1 noname 0.0648 90 H38 -0.4873 9.0571 -4.3119 H 1 noname 0.0400 91 H39 0.6091 8.0512 -5.3351 H 1 noname 0.0400 92 H40 -4.7469 7.6770 2.3900 H 1 noname 0.0234 93 H41 -3.5918 7.9545 1.0644 H 1 noname 0.0234 94 H42 -3.1574 6.8762 2.4123 H 1 noname 0.0234 95 H43 -2.6100 3.3966 -1.7278 H 1 noname 0.1041 96 H44 1.1945 6.8613 -3.4221 H 1 noname 0.2105 97 H45 -5.8313 8.3370 -0.1088 H 1 noname 0.0603 98 H46 -0.9472 9.3875 -0.3797 H 1 noname 0.0529 99 H47 -2.4106 8.9865 -1.3102 H 1 noname 0.0529 100 H48 -1.6496 7.7554 -0.2740 H 1 noname 0.0529 101 H49 -7.0573 5.6165 1.8138 H 1 noname 0.2108 102 H50 9.0682 5.5537 2.3139 H 1 noname 0.0336 103 H51 8.1641 4.4682 3.3967 H 1 noname 0.0336 104 H52 9.6928 3.9243 2.6649 H 1 noname 0.0336 105 H53 -6.2960 6.5837 -2.3338 H 1 noname 0.0620 106 H54 -3.6016 7.5349 -5.6239 H 1 noname 0.0610 107 H55 -6.2525 9.3616 -2.5129 H 1 noname 0.0619 108 H56 -4.9316 10.0290 -4.6203 H 1 noname 0.0336 109 H57 -3.3956 9.7638 -3.8344 H 1 noname 0.0336 110 H58 -4.3901 7.3922 -3.5068 H 1 noname 0.0576 111 H59 -5.6602 8.4817 -6.5056 H 1 noname 0.0257 112 H60 -4.8500 10.0335 -6.8276 H 1 noname 0.0257 113 H61 -4.3738 8.5764 -7.7321 H 1 noname 0.0257 @BOND 1 17 1 1 2 23 1 1 3 2 19 1 4 2 20 1 5 20 3 1 6 21 3 1 7 4 23 1 8 4 27 1 9 18 5 1 10 5 78 1 11 22 6 1 12 6 88 1 13 26 7 1 14 7 43 1 15 28 8 1 16 8 44 1 17 34 9 1 18 9 96 1 19 38 10 1 20 10 101 1 21 11 41 2 22 12 45 1 23 12 48 1 24 13 43 2 25 14 45 2 26 16 15 1 27 15 35 1 28 15 36 1 29 16 17 1 30 16 18 1 31 16 53 1 32 17 19 1 33 17 54 1 34 18 20 1 35 18 55 1 36 19 30 1 37 19 56 1 38 20 57 1 39 21 24 1 40 21 28 1 41 21 58 1 42 22 25 1 43 22 26 1 44 22 33 1 45 23 25 1 46 23 59 1 47 24 29 1 48 24 32 1 49 24 60 1 50 25 61 1 51 25 62 1 52 26 27 1 53 26 63 1 54 27 37 1 55 27 64 1 56 28 34 1 57 28 65 1 58 29 31 1 59 29 66 1 60 29 67 1 61 30 68 1 62 30 69 1 63 30 70 1 64 31 38 1 65 31 40 1 66 31 71 1 67 32 41 1 68 32 72 1 69 32 73 1 70 33 74 1 71 33 75 1 72 33 76 1 73 34 39 1 74 34 77 1 75 35 81 1 76 35 82 1 77 35 83 1 78 36 79 1 79 36 80 1 80 36 84 1 81 37 85 1 82 37 86 1 83 37 87 1 84 38 42 1 85 38 89 1 86 39 45 1 87 39 90 1 88 39 91 1 89 40 92 1 90 40 93 1 91 40 94 1 92 41 95 1 93 42 47 2 94 42 97 1 95 43 46 1 96 44 98 1 97 44 99 1 98 44 100 1 99 46 102 1 100 46 103 1 101 46 104 1 102 47 49 1 103 47 105 1 104 48 50 1 105 48 52 1 106 48 106 1 107 49 51 2 108 49 107 1 109 50 51 1 110 50 108 1 111 50 109 1 112 51 110 1 113 52 111 1 114 52 112 1 115 52 113 1 @SUBSTRUCTURE 1 noname 1