@MOLECULE 56841073 160 165 1 SMALL USER_CHARGES @ATOM 1 O1 1.4250 2.8538 -2.7426 O.2 1 noname -0.2884 2 O2 -1.0700 4.8370 0.3591 O.2 1 noname -0.2901 3 O3 0.6542 5.5178 -7.0188 O.2 1 noname -0.2900 4 O4 -0.3522 9.1569 0.7906 O.2 1 noname -0.2935 5 O5 5.0846 8.0797 -7.0274 O.2 1 noname -0.2911 6 O6 13.0852 11.3578 1.4094 O.2 1 noname -0.2900 7 O7 14.6041 13.3762 5.9107 O.2 1 noname -0.2961 8 O8 13.3519 11.4252 -1.6529 O.2 1 noname -0.2899 9 O9 9.0487 5.5417 -6.4125 O.2 1 noname -0.2901 10 O10 8.9713 10.0162 -4.0098 O.2 1 noname -0.2898 11 O11 10.3592 10.3268 -8.3514 O.2 1 noname -0.2893 12 O12 10.1610 13.8228 -6.1945 O.3 1 noname -0.3941 13 O13 15.0290 10.8156 -8.7735 O.3 1 noname -0.2861 14 N1 0.4926 4.9685 -2.0457 N.3 1 noname -0.0560 15 N2 1.7617 5.2637 -4.9057 N.3 1 noname -0.0664 16 N3 0.6259 6.0312 1.2139 N.3 1 noname -0.0683 17 N4 4.0353 6.0187 -6.4079 N.3 1 noname -0.0674 18 N5 -1.4052 -0.0642 -5.0857 N.2 1 noname -0.2644 19 N6 1.5568 8.6834 1.8698 N.3 1 noname -0.0862 20 N7 13.6813 12.8453 3.7256 N.3 1 noname -0.0721 21 N8 7.3932 7.1811 -7.0087 N.3 1 noname -0.0683 22 N9 13.1888 13.4700 0.2387 N.3 1 noname -0.0661 23 N10 10.9686 11.4648 -2.0134 N.3 1 noname -0.0660 24 N11 -2.5429 -1.9911 -5.1568 N.3 1 noname -0.1342 25 N12 -0.6927 -1.7002 -6.4377 N.3 1 noname -0.1342 26 N13 10.7046 11.3379 -5.0189 N.3 1 noname -0.0648 27 N14 9.5499 8.9730 -6.5225 N.3 1 noname -0.0654 28 N15 10.3185 5.9957 -3.9764 N.3 1 noname -0.0759 29 N16 11.1091 16.7872 -1.4608 N.3 1 noname -0.0483 30 N17 10.2261 17.0487 0.5266 N.2 1 noname -0.2418 31 C1 1.0085 4.6061 -0.7113 C.3 1 noname 0.0907 32 C2 2.4015 5.2595 -0.6135 C.3 1 noname -0.0274 33 C3 2.2909 6.5777 -1.3958 C.3 1 noname -0.0379 34 C4 0.9933 6.3709 -2.2042 C.3 1 noname 0.0067 35 C5 0.9138 3.9461 -3.0714 C.2 1 noname 0.0541 36 C6 0.6807 4.3201 -4.5374 C.3 1 noname 0.0881 37 C7 0.1353 5.1655 0.3164 C.2 1 noname 0.0486 38 C8 0.7438 2.9516 -5.2581 C.3 1 noname -0.0271 39 C9 -0.4209 2.0756 -4.7921 C.3 1 noname -0.0314 40 C10 2.7465 6.7239 -6.6483 C.3 1 noname 0.0880 41 C11 1.6108 5.7967 -6.2640 C.2 1 noname 0.0493 42 C12 2.3992 7.0203 -8.1250 C.3 1 noname -0.0265 43 C13 -0.3586 0.7230 -5.5045 C.3 1 noname 0.0419 44 C14 -0.2094 7.0242 1.7654 C.3 1 noname 0.0764 45 C15 1.0529 7.7436 -8.1970 C.3 1 noname -0.0451 46 C16 0.7092 8.0370 -9.6588 C.3 1 noname -0.0627 47 C17 1.1381 9.0585 -7.4194 C.3 1 noname -0.0627 48 C18 0.3301 8.3439 1.4508 C.2 1 noname 0.0397 49 C19 5.1806 6.8796 -6.6912 C.2 1 noname 0.0477 50 C20 6.4974 6.1505 -6.5305 C.3 1 noname 0.0766 51 C21 14.2490 13.2698 2.4471 C.3 1 noname 0.0882 52 C22 -1.5457 -1.2411 -5.5558 C.2 1 noname -0.1445 53 C23 15.7081 12.8131 2.4862 C.3 1 noname -0.0206 54 C24 16.0686 12.8158 3.9751 C.3 1 noname 0.0232 55 C25 11.9834 13.1630 -0.5501 C.3 1 noname 0.0931 56 C26 11.0889 10.2331 -2.8013 C.3 1 noname 0.0919 57 C27 13.4548 12.5508 1.3580 C.2 1 noname 0.0494 58 C28 10.5708 9.0283 -1.9783 C.3 1 noname -0.0016 59 C29 14.7464 13.0588 4.7100 C.2 1 noname 0.0405 60 C30 11.7432 14.3964 -1.4475 C.3 1 noname 0.0113 61 C31 9.7220 7.7387 -7.3314 C.3 1 noname 0.0918 62 C32 12.2328 11.9409 -1.4425 C.2 1 noname 0.0496 63 C33 10.7548 7.7368 -2.6526 C.2 1 noname -0.0315 64 C34 8.7413 6.6688 -6.8569 C.2 1 noname 0.0486 65 C35 10.1290 10.4851 -3.9610 C.2 1 noname 0.0500 66 C36 9.8369 11.4363 -6.2151 C.3 1 noname 0.1109 67 C37 11.9568 6.9469 -2.6049 C.2 1 noname -0.0322 68 C38 11.1240 7.1106 -7.1602 C.3 1 noname -0.0035 69 C39 11.1784 15.6123 -0.8247 C.2 1 noname -0.0675 70 C40 11.5600 5.8663 -3.5046 C.2 1 noname -0.0886 71 C41 9.8013 7.1273 -3.4613 C.2 1 noname -0.1057 72 C42 9.9604 10.2410 -7.1699 C.2 1 noname 0.0505 73 C43 10.2929 12.6637 -7.0041 C.3 1 noname 0.0675 74 C44 12.1962 8.0139 -7.6025 C.2 1 noname -0.0660 75 C45 13.3038 7.0550 -1.8995 C.2 1 noname -0.0400 76 C46 12.5068 4.8394 -3.7463 C.2 1 noname -0.0441 77 C47 10.6208 15.7722 0.4416 C.2 1 noname 0.0121 78 C48 14.1541 5.9656 -2.2162 C.2 1 noname -0.0540 79 C49 13.7906 4.8996 -3.0980 C.2 1 noname -0.0512 80 C50 10.5248 17.6640 -0.6286 C.2 1 noname -0.0518 81 C51 13.1329 8.4946 -6.6310 C.2 1 noname -0.0475 82 C52 12.2257 8.4492 -8.9720 C.2 1 noname -0.0475 83 C53 14.1127 9.4491 -7.0358 C.2 1 noname -0.0312 84 C54 13.1831 9.4203 -9.3749 C.2 1 noname -0.0312 85 C55 14.1121 9.8991 -8.3971 C.2 1 noname -0.0019 86 H1 1.0785 3.5276 -0.5697 H 1 noname 0.0568 87 H2 2.6294 5.4745 0.4305 H 1 noname 0.0288 88 H3 3.1311 4.6154 -1.1043 H 1 noname 0.0288 89 H4 2.1563 7.4041 -0.6979 H 1 noname 0.0280 90 H5 3.1772 6.7096 -2.0164 H 1 noname 0.0280 91 H6 0.2329 7.0697 -1.8558 H 1 noname 0.0436 92 H7 1.1857 6.5971 -3.2530 H 1 noname 0.0436 93 H8 -0.3173 4.7812 -4.6292 H 1 noname 0.0566 94 H9 0.6751 3.1047 -6.3351 H 1 noname 0.0288 95 H10 1.6866 2.4589 -5.0206 H 1 noname 0.0288 96 H11 2.4908 5.5034 -4.3125 H 1 noname 0.1318 97 H12 -1.3637 2.5683 -5.0297 H 1 noname 0.0286 98 H13 -0.3521 1.9225 -3.7151 H 1 noname 0.0286 99 H14 1.5558 5.9747 1.4842 H 1 noname 0.1316 100 H15 2.6438 7.6229 -6.0215 H 1 noname 0.0566 101 H16 2.3386 6.0836 -8.6790 H 1 noname 0.0290 102 H17 3.1742 7.6508 -8.5610 H 1 noname 0.0290 103 H18 -0.4273 0.8761 -6.5815 H 1 noname 0.0515 104 H19 0.5843 0.2304 -5.2670 H 1 noname 0.0515 105 H20 -1.2107 6.9314 1.3449 H 1 noname 0.0529 106 H21 -0.2567 6.8995 2.8472 H 1 noname 0.0529 107 H22 0.2780 7.1131 -7.7610 H 1 noname 0.0298 108 H23 4.1057 5.1011 -6.1013 H 1 noname 0.1318 109 H24 -0.2500 8.5522 -9.7101 H 1 noname 0.0233 110 H25 0.6485 7.1002 -10.2128 H 1 noname 0.0233 111 H26 1.4841 8.6674 -10.0948 H 1 noname 0.0233 112 H27 0.1790 9.5737 -7.4707 H 1 noname 0.0233 113 H28 1.3830 8.8495 -6.3780 H 1 noname 0.0233 114 H29 1.9130 9.6889 -7.8554 H 1 noname 0.0233 115 H30 6.5268 5.2993 -7.2107 H 1 noname 0.0529 116 H31 6.7091 5.7476 -5.5401 H 1 noname 0.0529 117 H32 14.1927 14.3601 2.3291 H 1 noname 0.0566 118 H33 2.0863 8.0525 2.3821 H 1 noname 0.1271 119 H34 1.9153 9.5602 1.6608 H 1 noname 0.1271 120 H35 15.7816 11.7979 2.0964 H 1 noname 0.0292 121 H36 16.3662 13.4449 1.8896 H 1 noname 0.0292 122 H37 16.4655 11.8399 4.2546 H 1 noname 0.0361 123 H38 16.7798 13.5892 4.2652 H 1 noname 0.0361 124 H39 11.1014 12.9848 0.0797 H 1 noname 0.0570 125 H40 12.0975 10.0329 -3.1921 H 1 noname 0.0569 126 H41 12.7907 12.4969 3.8878 H 1 noname 0.1318 127 H42 7.1405 8.0481 -7.3628 H 1 noname 0.1316 128 H43 9.5147 9.1716 -1.7498 H 1 noname 0.0338 129 H44 11.2048 9.0065 -1.0920 H 1 noname 0.0338 130 H45 13.7655 14.2231 0.0357 H 1 noname 0.1319 131 H46 11.1325 14.1094 -2.3036 H 1 noname 0.0351 132 H47 12.6732 14.6707 -1.9454 H 1 noname 0.0351 133 H48 9.5187 7.9079 -8.4013 H 1 noname 0.0569 134 H49 10.1250 11.9250 -1.8813 H 1 noname 0.1319 135 H50 8.7805 11.5678 -5.9665 H 1 noname 0.0590 136 H51 -0.9423 -2.6032 -6.6892 H 1 noname 0.1267 137 H52 -0.7023 -1.1314 -7.2233 H 1 noname 0.1267 138 H53 -3.0746 -1.5038 -4.5082 H 1 noname 0.1267 139 H54 -3.0963 -2.2251 -5.9183 H 1 noname 0.1267 140 H55 11.1767 6.1801 -7.7254 H 1 noname 0.0337 141 H56 11.2756 6.9240 -6.0971 H 1 noname 0.0337 142 H57 11.5609 11.7865 -4.9392 H 1 noname 0.1319 143 H58 9.1895 8.9500 -5.6223 H 1 noname 0.1319 144 H59 8.8607 7.4810 -3.6363 H 1 noname 0.0792 145 H60 9.8695 5.3847 -4.5814 H 1 noname 0.1522 146 H61 9.6762 12.7717 -7.8964 H 1 noname 0.0585 147 H62 11.3359 12.5411 -7.2960 H 1 noname 0.0585 148 H63 13.5621 7.8189 -1.2750 H 1 noname 0.0629 149 H64 11.4237 16.9720 -2.3596 H 1 noname 0.1534 150 H65 12.2809 4.0666 -4.3726 H 1 noname 0.0642 151 H66 10.5309 15.0567 1.1630 H 1 noname 0.0856 152 H67 15.0803 5.9405 -1.7897 H 1 noname 0.0622 153 H68 14.4655 4.1552 -3.2739 H 1 noname 0.0623 154 H69 10.3372 18.6439 -0.8408 H 1 noname 0.1013 155 H70 13.0999 8.1605 -5.6678 H 1 noname 0.0626 156 H71 11.5661 8.0651 -9.6485 H 1 noname 0.0626 157 H72 10.4533 14.6096 -6.7003 H 1 noname 0.2101 158 H73 14.7996 9.8042 -6.3706 H 1 noname 0.0650 159 H74 13.2071 9.7662 -10.3342 H 1 noname 0.0650 160 H75 15.5924 11.0482 -8.0062 H 1 noname 0.2181 @BOND 1 1 35 2 2 2 37 2 3 3 41 2 4 4 48 2 5 5 49 2 6 6 57 2 7 7 59 2 8 8 62 2 9 9 64 2 10 10 65 2 11 11 72 2 12 12 73 1 13 12 157 1 14 13 85 1 15 13 160 1 16 14 31 1 17 14 34 1 18 14 35 1 19 36 15 1 20 15 41 1 21 15 96 1 22 16 37 1 23 16 44 1 24 16 99 1 25 40 17 1 26 17 49 1 27 17 108 1 28 18 43 1 29 18 52 2 30 19 48 1 31 19 118 1 32 19 119 1 33 20 51 1 34 20 59 1 35 20 126 1 36 21 50 1 37 21 64 1 38 21 127 1 39 55 22 1 40 22 57 1 41 22 130 1 42 56 23 1 43 23 62 1 44 23 134 1 45 24 52 1 46 24 138 1 47 24 139 1 48 25 52 1 49 25 136 1 50 25 137 1 51 26 65 1 52 66 26 1 53 26 142 1 54 61 27 1 55 27 72 1 56 27 143 1 57 28 70 1 58 28 71 1 59 28 145 1 60 29 69 1 61 29 80 1 62 29 149 1 63 30 77 1 64 30 80 2 65 31 32 1 66 31 37 1 67 31 86 1 68 32 33 1 69 32 87 1 70 32 88 1 71 33 34 1 72 33 89 1 73 33 90 1 74 34 91 1 75 34 92 1 76 35 36 1 77 36 38 1 78 36 93 1 79 38 39 1 80 38 94 1 81 38 95 1 82 39 43 1 83 39 97 1 84 39 98 1 85 40 41 1 86 40 42 1 87 40 100 1 88 42 45 1 89 42 101 1 90 42 102 1 91 43 103 1 92 43 104 1 93 44 48 1 94 44 105 1 95 44 106 1 96 45 46 1 97 45 47 1 98 45 107 1 99 46 109 1 100 46 110 1 101 46 111 1 102 47 112 1 103 47 113 1 104 47 114 1 105 49 50 1 106 50 115 1 107 50 116 1 108 51 53 1 109 51 57 1 110 51 117 1 111 53 54 1 112 53 120 1 113 53 121 1 114 54 59 1 115 54 122 1 116 54 123 1 117 55 60 1 118 55 62 1 119 55 124 1 120 56 58 1 121 56 65 1 122 56 125 1 123 58 63 1 124 58 128 1 125 58 129 1 126 60 69 1 127 60 131 1 128 60 132 1 129 61 64 1 130 61 68 1 131 61 133 1 132 63 67 1 133 63 71 2 134 66 72 1 135 66 73 1 136 66 135 1 137 67 70 1 138 67 75 2 139 68 74 1 140 68 140 1 141 68 141 1 142 69 77 2 143 70 76 2 144 71 144 1 145 73 146 1 146 73 147 1 147 74 81 2 148 74 82 1 149 75 78 1 150 75 148 1 151 76 79 1 152 76 150 1 153 77 151 1 154 78 79 2 155 78 152 1 156 79 153 1 157 80 154 1 158 81 83 1 159 81 155 1 160 82 84 2 161 82 156 1 162 83 85 2 163 83 158 1 164 84 85 1 165 84 159 1 @SUBSTRUCTURE 1 noname 1