@MOLECULE 72941578 122 125 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4296 1.1555 4.7292 O.3 1 noname -0.3424 2 O2 -2.5172 -1.6504 3.9824 O.3 1 noname -0.3582 3 O3 -1.0982 3.1377 5.7979 O.3 1 noname -0.3480 4 O4 -5.2761 0.2362 -3.6910 O.3 1 noname -0.3450 5 O5 -3.6371 0.1274 6.2284 O.3 1 noname -0.3884 6 O6 -5.3304 2.6873 -1.8623 O.3 1 noname -0.3888 7 O7 0.0920 6.0884 6.1600 O.3 1 noname -0.3889 8 O8 -3.2017 0.0255 -4.7788 O.3 1 noname -0.2526 9 O9 -5.4894 -0.0422 1.5262 O.2 1 noname -0.2912 10 O10 -3.1087 3.6980 2.0602 O.2 1 noname -0.2944 11 O11 3.6190 -0.0048 6.3129 O.2 1 noname -0.2944 12 O12 2.2115 5.5218 -8.3000 O.2 1 noname -0.2991 13 N1 -3.2793 -0.9598 1.8462 N.3 1 noname -0.0530 14 N2 -3.0648 1.6252 2.9173 N.3 1 noname -0.0674 15 N3 -4.0536 -0.4451 -0.3628 N.3 1 noname -0.0657 16 N4 2.3134 1.8144 6.1747 N.3 1 noname -0.0674 17 N5 2.7784 4.6240 5.7464 N.3 1 noname -0.3239 18 N6 -2.1813 0.8961 -2.2661 N.2 1 noname -0.2566 19 N7 -4.6394 3.1804 3.6164 N.3 1 noname -0.0828 20 N8 2.4616 0.3067 4.4164 N.3 1 noname -0.0828 21 N9 -0.1575 0.9069 -1.3090 N.3 1 noname -0.1337 22 N10 -1.2622 2.8529 -1.6845 N.3 1 noname -0.1337 23 N11 3.5122 3.7763 -7.7574 N.3 1 noname -0.0805 24 N12 7.3609 4.6235 -4.9414 N.3 1 noname -0.3166 25 N13 12.4962 6.2871 -1.9166 N.3 1 noname -0.3304 26 C1 -1.4319 0.1943 5.1618 C.3 1 noname 0.1117 27 C2 -2.8977 0.7700 5.1962 C.3 1 noname 0.1022 28 C3 -3.6359 0.6303 3.8443 C.3 1 noname 0.0839 29 C4 1.4090 2.5968 5.4277 C.3 1 noname 0.0840 30 C5 -3.5178 -0.8484 3.3060 C.3 1 noname 0.1337 31 C6 -0.0486 2.1210 5.7128 C.3 1 noname 0.1752 32 C7 1.4418 4.0664 5.9463 C.3 1 noname 0.0536 33 C8 -4.9788 0.3304 -1.2308 C.3 1 noname 0.0696 34 C9 -1.2628 -0.9863 4.1816 C.3 1 noname 0.0779 35 C10 -4.3295 1.7146 -1.5684 C.3 1 noname 0.0998 36 C11 0.3785 5.0081 5.2840 C.3 1 noname 0.0943 37 C12 -5.2204 -0.5631 -2.5008 C.3 1 noname 0.0764 38 C13 -3.3606 1.6127 -2.7693 C.3 1 noname 0.1315 39 C14 -0.9434 4.2709 4.9197 C.3 1 noname 0.0775 40 C15 -4.0472 0.9298 -4.0101 C.3 1 noname 0.1885 41 C16 -4.4005 -0.4364 1.0554 C.2 1 noname -0.0310 42 C17 -6.5167 -1.3943 -2.4320 C.3 1 noname -0.0369 43 C18 -3.5927 2.8548 2.8458 C.2 1 noname -0.0420 44 C19 2.8172 0.6888 5.6506 C.2 1 noname -0.0420 45 C20 -1.2092 1.5460 -1.7579 C.2 1 noname -0.1413 46 C21 -2.0896 0.5928 -5.3575 C.2 1 noname 0.0032 47 C22 -2.2156 1.4987 -6.4735 C.2 1 noname -0.0240 48 C23 -0.8037 0.2753 -4.8061 C.2 1 noname -0.0240 49 C24 -1.0551 2.1496 -6.9842 C.2 1 noname -0.0384 50 C25 0.3652 0.9323 -5.3045 C.2 1 noname -0.0384 51 C26 0.2142 1.8638 -6.3759 C.2 1 noname -0.0531 52 C27 1.3186 2.5075 -6.8399 C.2 1 noname -0.0210 53 C28 1.2095 3.7295 -7.3534 C.2 1 noname 0.0260 54 C29 2.3140 4.3732 -7.8175 C.2 1 noname 0.0146 55 C30 4.6805 4.5529 -7.6164 C.3 1 noname 0.0042 56 C31 5.4029 4.1580 -6.3267 C.3 1 noname -0.0275 57 C32 6.6706 5.0008 -6.1737 C.3 1 noname -0.0036 58 C33 8.5723 5.4288 -4.7952 C.3 1 noname -0.0048 59 C34 9.2946 5.0339 -3.5055 C.3 1 noname -0.0395 60 C35 10.5624 5.8767 -3.3525 C.3 1 noname -0.0397 61 C36 11.2847 5.4818 -2.0629 C.3 1 noname -0.0076 62 H1 -1.1557 -0.1969 6.1449 H 1 noname 0.0656 63 H2 -2.9184 1.8181 5.4642 H 1 noname 0.0646 64 H3 -4.6922 0.8861 3.9774 H 1 noname 0.0539 65 H4 1.6248 2.5889 4.3593 H 1 noname 0.0540 66 H5 -4.4556 -1.3662 3.5410 H 1 noname 0.0799 67 H6 0.0480 1.6858 6.7113 H 1 noname 0.0939 68 H7 1.2360 4.0456 7.0165 H 1 noname 0.0508 69 H8 -5.9346 0.5642 -0.7354 H 1 noname 0.0524 70 H9 -0.8925 -0.6149 3.2260 H 1 noname 0.0595 71 H10 -0.5272 -1.6657 4.6122 H 1 noname 0.0595 72 H11 -3.7869 2.0970 -0.6964 H 1 noname 0.0642 73 H12 0.7736 5.4165 4.3539 H 1 noname 0.0641 74 H13 -4.4156 -1.2962 -2.6263 H 1 noname 0.0618 75 H14 -3.0216 2.6128 -3.0567 H 1 noname 0.0634 76 H15 -1.7860 4.9498 5.0506 H 1 noname 0.0595 77 H16 -0.8504 3.8967 3.9002 H 1 noname 0.0595 78 H17 -4.3989 1.7256 -4.6738 H 1 noname 0.0951 79 H18 -2.4738 -1.3359 1.4579 H 1 noname 0.1351 80 H19 -2.3071 1.3895 2.3595 H 1 noname 0.1329 81 H20 -3.2819 -0.9187 -0.7107 H 1 noname 0.1329 82 H21 2.5708 2.0910 7.0681 H 1 noname 0.1329 83 H22 -3.2024 0.2903 7.0915 H 1 noname 0.2106 84 H23 -6.5037 -2.0140 -1.5355 H 1 noname 0.0257 85 H24 -7.3762 -0.7249 -2.3986 H 1 noname 0.0257 86 H25 -6.5867 -2.0318 -3.3134 H 1 noname 0.0257 87 H26 2.7999 5.5875 6.0865 H 1 noname 0.1188 88 H27 3.0084 4.6089 4.7508 H 1 noname 0.1188 89 H28 -5.9183 2.7959 -1.0859 H 1 noname 0.2106 90 H29 0.9131 6.5943 6.3341 H 1 noname 0.2106 91 H30 -5.0150 2.5261 4.2261 H 1 noname 0.1285 92 H31 -5.0216 4.0705 3.5646 H 1 noname 0.1285 93 H32 1.8394 0.8450 3.9025 H 1 noname 0.1285 94 H33 2.8263 -0.5081 4.0370 H 1 noname 0.1285 95 H34 -3.1286 1.6721 -6.8938 H 1 noname 0.0650 96 H35 -0.7232 -0.4167 -4.0611 H 1 noname 0.0650 97 H36 0.4833 1.5450 -0.9582 H 1 noname 0.1267 98 H37 -0.4488 3.1870 -1.2750 H 1 noname 0.1267 99 H38 -2.0261 3.1159 -1.1476 H 1 noname 0.1267 100 H39 -0.4260 0.2974 -0.6038 H 1 noname 0.1267 101 H40 -1.1244 2.8036 -7.7640 H 1 noname 0.0629 102 H41 1.2836 0.7401 -4.9045 H 1 noname 0.0629 103 H42 2.2039 2.0664 -6.7956 H 1 noname 0.0630 104 H43 0.3243 4.1706 -7.3978 H 1 noname 0.0674 105 H44 4.4122 5.6085 -7.5739 H 1 noname 0.0433 106 H45 5.3374 4.3790 -8.4686 H 1 noname 0.0433 107 H46 4.7459 4.3319 -5.4745 H 1 noname 0.0292 108 H47 5.6712 3.1024 -6.3692 H 1 noname 0.0292 109 H48 3.5758 2.8098 -7.8109 H 1 noname 0.1313 110 H49 6.4023 6.0564 -6.1312 H 1 noname 0.0428 111 H50 7.3276 4.8269 -7.0259 H 1 noname 0.0428 112 H51 8.3039 6.4844 -4.7527 H 1 noname 0.0427 113 H52 9.2292 5.2549 -5.6474 H 1 noname 0.0427 114 H53 8.6377 5.2078 -2.6533 H 1 noname 0.0280 115 H54 9.5630 3.9783 -3.5480 H 1 noname 0.0280 116 H55 6.7449 4.7865 -4.1423 H 1 noname 0.1222 117 H56 10.2940 6.9323 -3.3100 H 1 noname 0.0280 118 H57 11.2193 5.7028 -4.2047 H 1 noname 0.0280 119 H58 10.6278 5.6557 -1.2106 H 1 noname 0.0425 120 H59 11.5531 4.4262 -2.1053 H 1 noname 0.0425 121 H60 12.9787 6.0233 -1.0552 H 1 noname 0.1184 122 H61 12.2445 7.2768 -1.8768 H 1 noname 0.1184 @BOND 1 26 1 1 2 31 1 1 3 2 30 1 4 2 34 1 5 3 31 1 6 3 39 1 7 4 37 1 8 4 40 1 9 27 5 1 10 5 83 1 11 35 6 1 12 6 89 1 13 36 7 1 14 7 90 1 15 40 8 1 16 8 46 1 17 9 41 2 18 10 43 2 19 11 44 2 20 12 54 2 21 30 13 1 22 13 41 1 23 13 79 1 24 28 14 1 25 14 43 1 26 14 80 1 27 33 15 1 28 15 41 1 29 15 81 1 30 29 16 1 31 16 44 1 32 16 82 1 33 32 17 1 34 17 87 1 35 17 88 1 36 38 18 1 37 18 45 2 38 19 43 1 39 19 91 1 40 19 92 1 41 20 44 1 42 20 93 1 43 20 94 1 44 21 45 1 45 21 97 1 46 21 100 1 47 22 45 1 48 22 98 1 49 22 99 1 50 23 54 1 51 23 55 1 52 23 109 1 53 24 57 1 54 24 58 1 55 24 116 1 56 25 61 1 57 25 121 1 58 25 122 1 59 26 27 1 60 26 34 1 61 26 62 1 62 27 28 1 63 27 63 1 64 28 30 1 65 28 64 1 66 29 31 1 67 29 32 1 68 29 65 1 69 30 66 1 70 31 67 1 71 32 36 1 72 32 68 1 73 33 35 1 74 33 37 1 75 33 69 1 76 34 70 1 77 34 71 1 78 35 38 1 79 35 72 1 80 36 39 1 81 36 73 1 82 37 42 1 83 37 74 1 84 38 40 1 85 38 75 1 86 39 76 1 87 39 77 1 88 40 78 1 89 42 84 1 90 42 85 1 91 42 86 1 92 46 47 2 93 46 48 1 94 47 49 1 95 47 95 1 96 48 50 2 97 48 96 1 98 49 51 2 99 49 101 1 100 50 51 1 101 50 102 1 102 51 52 1 103 52 53 2 104 52 103 1 105 53 54 1 106 53 104 1 107 55 56 1 108 55 105 1 109 55 106 1 110 56 57 1 111 56 107 1 112 56 108 1 113 57 110 1 114 57 111 1 115 58 59 1 116 58 112 1 117 58 113 1 118 59 60 1 119 59 114 1 120 59 115 1 121 60 61 1 122 60 117 1 123 60 118 1 124 61 119 1 125 61 120 1 @SUBSTRUCTURE 1 noname 1