@MOLECULE 91668166 199 205 1 SMALL USER_CHARGES @ATOM 1 S1 5.5750 7.7218 2.0300 S.3 1 noname -0.0918 2 S2 4.5078 7.0062 0.3543 S.3 1 noname -0.0918 3 O1 9.8518 5.9547 6.1478 O.2 1 noname -0.2912 4 O2 0.5833 2.1454 -3.1127 O.2 1 noname -0.2900 5 O3 5.0802 3.1199 -5.5316 O.2 1 noname -0.2899 6 O4 15.6893 10.3817 6.9701 O.3 1 noname -0.2148 7 O5 6.8455 2.6295 10.7015 O.3 1 noname -0.2148 8 O6 14.9646 8.3039 7.0108 O.2 1 noname -0.2507 9 O7 8.6235 2.2448 9.4353 O.2 1 noname -0.2507 10 O8 0.1154 6.2054 -0.0479 O.2 1 noname -0.2899 11 O9 16.1336 6.2720 13.2782 O.3 1 noname -0.2148 12 O10 15.5098 6.7920 11.2144 O.2 1 noname -0.2507 13 O11 10.2358 6.9529 3.1502 O.2 1 noname -0.2899 14 O12 8.7261 3.9993 -2.1794 O.2 1 noname -0.2899 15 O13 6.9047 4.7347 0.3113 O.2 1 noname -0.2897 16 O14 1.7199 8.8143 -2.7945 O.2 1 noname -0.2896 17 O15 2.8257 12.8440 -3.2479 O.3 1 noname -0.3911 18 O16 7.3598 12.5259 -1.6943 O.3 1 noname -0.2861 19 O17 5.1958 11.5578 -0.1389 O.2 1 noname -0.2915 20 N1 11.7930 5.9201 8.1636 N.3 1 noname -0.2923 21 N2 10.2902 3.8948 10.9052 N.3 1 noname -0.2914 22 N3 13.8373 8.6779 9.6653 N.3 1 noname -0.2914 23 N4 12.6885 6.4577 11.8748 N.3 1 noname -0.2914 24 N5 11.5302 5.4187 4.6689 N.3 1 noname -0.0672 25 N6 4.0239 2.6813 -3.6393 N.3 1 noname -0.0663 26 N7 1.6327 3.9980 -2.4934 N.3 1 noname -0.0662 27 N8 6.7218 4.2522 -3.2551 N.3 1 noname -0.0660 28 N9 8.8748 5.3486 2.3582 N.3 1 noname -0.0657 29 N10 1.7798 6.6294 -1.4054 N.3 1 noname -0.0657 30 N11 8.3136 6.1794 -0.6834 N.3 1 noname -0.0659 31 N12 7.9713 -1.1206 -5.1544 N.3 1 noname -0.0759 32 N13 3.6075 9.5339 -1.6215 N.3 1 noname -0.0644 33 N14 2.5193 -3.7134 -3.2892 N.3 1 noname -0.3304 34 N15 3.4814 12.9187 -0.5259 N.3 1 noname -0.0844 35 C1 11.5963 4.6206 8.9129 C.3 1 noname 0.0116 36 C2 12.9211 6.7461 8.6621 C.3 1 noname 0.0116 37 C3 10.2565 4.7314 9.6563 C.3 1 noname 0.0116 38 C4 12.6599 8.2638 8.8185 C.3 1 noname 0.0116 39 C5 11.1248 4.3705 12.0570 C.3 1 noname 0.0116 40 C6 13.5367 8.9168 11.1252 C.3 1 noname 0.0116 41 C7 11.3739 5.8941 12.2905 C.3 1 noname 0.0116 42 C8 12.5417 7.9474 11.8801 C.3 1 noname 0.0116 43 C9 12.1251 5.7181 6.7714 C.3 1 noname 0.0725 44 C10 8.9524 3.5583 11.4238 C.3 1 noname 0.0849 45 C11 14.7882 9.6416 9.0422 C.3 1 noname 0.0849 46 C12 13.8031 5.9503 12.7214 C.3 1 noname 0.0849 47 C13 2.6946 2.4909 -4.2045 C.3 1 noname 0.0878 48 C14 11.0512 5.7750 5.8414 C.2 1 noname 0.0477 49 C15 0.6520 4.4055 -1.5004 C.3 1 noname 0.0901 50 C16 2.5860 1.0244 -4.7225 C.3 1 noname -0.0288 51 C17 6.5553 2.8916 -3.6987 C.3 1 noname 0.0919 52 C18 10.7301 4.7307 3.7322 C.3 1 noname 0.0918 53 C19 0.6314 3.3896 -0.2927 C.3 1 noname -0.0227 54 C20 2.7012 0.0025 -3.5762 C.3 1 noname -0.0501 55 C21 7.7515 2.4837 -4.6220 C.3 1 noname -0.0016 56 C22 1.5969 2.8676 -3.2505 C.2 1 noname 0.0494 57 C23 5.1953 2.8563 -4.3295 C.2 1 noname 0.0495 58 C24 11.6284 3.8613 2.8363 C.3 1 noname -0.0034 59 C25 7.6822 6.0893 -1.9601 C.3 1 noname 0.0918 60 C26 7.7076 1.0944 -5.1066 C.2 1 noname -0.0315 61 C27 8.1584 2.7542 10.4821 C.2 1 noname 0.1422 62 C28 15.1745 9.3627 7.6489 C.2 1 noname 0.1422 63 C29 2.4993 -1.4251 -4.0540 C.3 1 noname -0.0408 64 C30 15.1744 6.3216 12.3466 C.2 1 noname 0.1422 65 C31 0.8219 5.7937 -0.9988 C.2 1 noname 0.0497 66 C32 9.9547 5.7373 3.0319 C.2 1 noname 0.0497 67 C33 7.9689 6.2373 1.7397 C.3 1 noname 0.0976 68 C34 1.9338 3.3752 0.5368 C.3 1 noname -0.0608 69 C35 -0.5767 3.4584 0.6791 C.3 1 noname -0.0608 70 C36 7.7583 4.7264 -2.4866 C.2 1 noname 0.0496 71 C37 7.0321 0.5900 -6.2265 C.2 1 noname -0.0322 72 C38 8.2243 7.0929 -2.9969 C.3 1 noname -0.0035 73 C39 12.4592 2.8181 3.4977 C.2 1 noname -0.0488 74 C40 2.0350 7.8677 -0.7500 C.3 1 noname 0.0976 75 C41 7.7252 5.6732 0.4219 C.2 1 noname 0.0498 76 C42 8.3127 -0.0014 -4.4911 C.2 1 noname -0.1057 77 C43 2.6665 -2.3340 -2.8383 C.3 1 noname -0.0076 78 C44 7.1837 -0.7939 -6.1832 C.2 1 noname -0.0886 79 C45 6.6878 6.3935 2.5971 C.3 1 noname 0.0280 80 C46 2.8673 7.7828 0.5500 C.3 1 noname 0.0280 81 C47 8.0034 8.5108 -2.6631 C.2 1 noname -0.0660 82 C48 13.3097 2.0594 2.6674 C.2 1 noname -0.0422 83 C49 6.3093 1.1888 -7.2758 C.2 1 noname -0.0400 84 C50 12.4556 2.5467 4.8862 C.2 1 noname -0.0514 85 C51 2.5155 8.7370 -1.8204 C.2 1 noname 0.0504 86 C52 6.5621 -1.6185 -7.1428 C.2 1 noname -0.0441 87 C53 14.1556 1.0641 3.2206 C.2 1 noname -0.0394 88 C54 14.1550 0.8476 4.6194 C.2 1 noname -0.0404 89 C55 13.3108 1.5885 5.4501 C.2 1 noname -0.0459 90 C56 3.7309 10.9292 -1.9951 C.3 1 noname 0.1133 91 C57 5.6218 0.3775 -8.2000 C.2 1 noname -0.0540 92 C58 5.7651 -1.0223 -8.1394 C.2 1 noname -0.0512 93 C59 8.6863 9.1132 -1.5828 C.2 1 noname -0.0475 94 C60 7.1432 9.3037 -3.4547 C.2 1 noname -0.0475 95 C61 2.5123 11.5411 -2.7616 C.3 1 noname 0.0755 96 C62 14.9924 0.2907 2.3947 C.2 1 noname -0.0474 97 C63 15.0051 -0.1331 5.1845 C.2 1 noname -0.0476 98 C64 8.4621 10.4580 -1.2460 C.2 1 noname -0.0312 99 C65 6.9930 10.6720 -3.1586 C.2 1 noname -0.0312 100 C66 4.1900 11.8095 -0.8456 C.2 1 noname 0.0426 101 C67 7.5990 11.2390 -2.0257 C.2 1 noname -0.0019 102 C68 15.8249 -0.6935 2.9627 C.2 1 noname -0.0569 103 C69 15.8295 -0.8972 4.3518 C.2 1 noname -0.0570 104 C70 1.1554 11.5680 -1.9880 C.3 1 noname -0.0369 105 H1 13.1211 6.3748 9.6159 H 1 noname 0.0444 106 H2 13.8935 6.5334 8.1961 H 1 noname 0.0444 107 H3 11.5995 3.6944 8.3134 H 1 noname 0.0444 108 H4 12.3937 4.4499 9.6278 H 1 noname 0.0444 109 H5 11.7142 8.5058 9.3104 H 1 noname 0.0444 110 H6 9.5642 4.3834 8.8877 H 1 noname 0.0444 111 H7 9.9173 5.7541 9.8849 H 1 noname 0.0444 112 H8 12.5733 8.6960 7.8155 H 1 noname 0.0444 113 H9 13.0672 9.8972 11.1659 H 1 noname 0.0444 114 H10 14.4740 8.9930 11.7002 H 1 noname 0.0444 115 H11 10.7638 3.9158 12.9795 H 1 noname 0.0444 116 H12 12.1248 4.0149 11.8085 H 1 noname 0.0444 117 H13 10.5703 6.4685 11.8296 H 1 noname 0.0444 118 H14 11.3343 6.0484 13.3687 H 1 noname 0.0444 119 H15 11.5149 8.2122 11.6278 H 1 noname 0.0444 120 H16 12.6201 8.2447 12.9258 H 1 noname 0.0444 121 H17 12.6545 4.7722 6.6577 H 1 noname 0.0527 122 H18 12.8621 6.4560 6.4545 H 1 noname 0.0527 123 H19 8.4139 4.4756 11.6622 H 1 noname 0.0538 124 H20 9.0135 3.0213 12.3704 H 1 noname 0.0538 125 H21 14.3808 10.6502 9.1113 H 1 noname 0.0538 126 H22 15.6725 9.7654 9.6673 H 1 noname 0.0538 127 H23 13.6236 6.2246 13.7609 H 1 noname 0.0538 128 H24 13.7710 4.8612 12.7492 H 1 noname 0.0538 129 H25 2.5667 3.1295 -5.0774 H 1 noname 0.0566 130 H26 -0.3080 4.3664 -2.0148 H 1 noname 0.0569 131 H27 1.6335 0.8897 -5.2350 H 1 noname 0.0287 132 H28 3.3849 0.8139 -5.4334 H 1 noname 0.0287 133 H29 6.5787 2.2464 -2.8213 H 1 noname 0.0569 134 H30 0.5430 2.4059 -0.7538 H 1 noname 0.0318 135 H31 10.0616 4.0615 4.2760 H 1 noname 0.0569 136 H32 1.9656 0.2355 -2.8064 H 1 noname 0.0268 137 H33 3.6682 0.0974 -3.0823 H 1 noname 0.0268 138 H34 12.4733 5.5620 4.4777 H 1 noname 0.1318 139 H35 7.8025 3.1637 -5.4723 H 1 noname 0.0338 140 H36 8.6288 2.5797 -3.9823 H 1 noname 0.0338 141 H37 4.1013 2.6571 -2.6898 H 1 noname 0.1318 142 H38 2.4117 4.5314 -2.6213 H 1 noname 0.1319 143 H39 11.0252 3.4027 2.0528 H 1 noname 0.0337 144 H40 12.3122 4.4991 2.2760 H 1 noname 0.0337 145 H41 6.6357 6.3446 -1.7987 H 1 noname 0.0569 146 H42 1.4914 -1.5352 -4.4541 H 1 noname 0.0279 147 H43 3.2138 -1.7013 -4.8294 H 1 noname 0.0279 148 H44 6.0152 4.8942 -3.4989 H 1 noname 0.1319 149 H45 8.4036 7.2256 1.6342 H 1 noname 0.0575 150 H46 1.8404 2.6522 1.3472 H 1 noname 0.0234 151 H47 2.1103 4.3669 0.9532 H 1 noname 0.0234 152 H48 2.7699 3.0962 -0.1044 H 1 noname 0.0234 153 H49 -0.4593 2.7055 1.4586 H 1 noname 0.0234 154 H50 -1.4978 3.2698 0.1277 H 1 noname 0.0234 155 H51 -0.6214 4.4481 1.1337 H 1 noname 0.0234 156 H52 8.7217 4.4054 2.2811 H 1 noname 0.1319 157 H53 7.7896 6.8774 -3.9729 H 1 noname 0.0337 158 H54 9.2961 6.8961 -3.0245 H 1 noname 0.0337 159 H55 1.0916 8.3403 -0.4478 H 1 noname 0.0575 160 H56 2.2667 6.4129 -2.2053 H 1 noname 0.1319 161 H57 9.1457 6.6503 -0.5901 H 1 noname 0.1319 162 H58 8.9072 0.0223 -3.6582 H 1 noname 0.0792 163 H59 1.8923 -2.1068 -2.1055 H 1 noname 0.0425 164 H60 3.6612 -2.2073 -2.4109 H 1 noname 0.0425 165 H61 6.1455 5.4482 2.6155 H 1 noname 0.0410 166 H62 7.0221 6.6815 3.5938 H 1 noname 0.0410 167 H63 8.2498 -2.0196 -4.9195 H 1 noname 0.1522 168 H64 2.2998 7.2464 1.3104 H 1 noname 0.0410 169 H65 3.0108 8.7858 0.9517 H 1 noname 0.0410 170 H66 13.3270 2.2173 1.6563 H 1 noname 0.0632 171 H67 6.2644 2.1932 -7.4097 H 1 noname 0.0629 172 H68 11.8429 3.0200 5.5399 H 1 noname 0.0625 173 H69 6.6864 -2.6254 -7.1144 H 1 noname 0.0642 174 H70 13.2894 1.4480 6.4619 H 1 noname 0.0629 175 H71 4.3372 9.1772 -1.0779 H 1 noname 0.1319 176 H72 4.5246 10.9081 -2.7143 H 1 noname 0.0593 177 H73 5.0389 0.8147 -8.9134 H 1 noname 0.0622 178 H74 2.6270 -4.3453 -2.4933 H 1 noname 0.1184 179 H75 1.5929 -3.8398 -3.7018 H 1 noname 0.1184 180 H76 5.2993 -1.5958 -8.8407 H 1 noname 0.0623 181 H77 9.3615 8.5957 -1.0281 H 1 noname 0.0626 182 H78 6.6273 8.9176 -4.2476 H 1 noname 0.0626 183 H79 2.4025 10.9632 -3.6776 H 1 noname 0.0619 184 H80 15.0077 0.4249 1.3832 H 1 noname 0.0629 185 H81 15.0178 -0.2895 6.1911 H 1 noname 0.0629 186 H82 8.9400 10.8661 -0.4479 H 1 noname 0.0650 187 H83 6.4202 11.2523 -3.7593 H 1 noname 0.0650 188 H84 16.4230 -1.2576 2.3656 H 1 noname 0.0622 189 H85 16.4326 -1.6060 4.7636 H 1 noname 0.0622 190 H86 0.9263 10.5674 -1.6213 H 1 noname 0.0257 191 H87 0.3619 11.9001 -2.6576 H 1 noname 0.0257 192 H88 1.2311 12.2553 -1.1454 H 1 noname 0.0257 193 H89 3.5896 12.7895 -3.8593 H 1 noname 0.2105 194 H90 2.7127 13.1481 -1.0605 H 1 noname 0.1271 195 H91 3.6694 13.4845 0.2382 H 1 noname 0.1271 196 H92 6.7384 12.9198 -2.3417 H 1 noname 0.2181 197 H93 15.7172 10.2817 6.0039 H 1 noname 0.2213 198 H94 6.3077 2.3118 9.9502 H 1 noname 0.2213 199 H95 16.9043 6.8497 13.1167 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 79 1 3 2 80 1 4 3 48 2 5 4 56 2 6 5 57 2 7 6 62 1 8 6 197 1 9 7 61 1 10 7 198 1 11 8 62 2 12 9 61 2 13 10 65 2 14 11 64 1 15 11 199 1 16 12 64 2 17 13 66 2 18 14 70 2 19 15 75 2 20 16 85 2 21 95 17 1 22 17 193 1 23 18 101 1 24 18 196 1 25 19 100 2 26 20 35 1 27 20 36 1 28 20 43 1 29 21 37 1 30 21 39 1 31 21 44 1 32 22 38 1 33 22 40 1 34 22 45 1 35 23 41 1 36 23 42 1 37 23 46 1 38 24 48 1 39 52 24 1 40 24 138 1 41 25 47 1 42 25 57 1 43 25 141 1 44 26 49 1 45 26 56 1 46 26 142 1 47 27 51 1 48 27 70 1 49 27 148 1 50 28 66 1 51 67 28 1 52 28 156 1 53 29 65 1 54 29 74 1 55 29 160 1 56 30 59 1 57 30 75 1 58 30 161 1 59 31 76 1 60 31 78 1 61 31 167 1 62 32 85 1 63 90 32 1 64 32 175 1 65 33 77 1 66 33 178 1 67 33 179 1 68 34 100 1 69 34 194 1 70 34 195 1 71 35 37 1 72 35 107 1 73 35 108 1 74 36 38 1 75 36 105 1 76 36 106 1 77 37 110 1 78 37 111 1 79 38 109 1 80 38 112 1 81 39 41 1 82 39 115 1 83 39 116 1 84 40 42 1 85 40 113 1 86 40 114 1 87 41 117 1 88 41 118 1 89 42 119 1 90 42 120 1 91 43 48 1 92 43 121 1 93 43 122 1 94 44 61 1 95 44 123 1 96 44 124 1 97 45 62 1 98 45 125 1 99 45 126 1 100 46 64 1 101 46 127 1 102 46 128 1 103 47 50 1 104 47 56 1 105 47 129 1 106 49 53 1 107 49 65 1 108 49 130 1 109 50 54 1 110 50 131 1 111 50 132 1 112 51 55 1 113 51 57 1 114 51 133 1 115 52 58 1 116 52 66 1 117 52 135 1 118 53 68 1 119 53 69 1 120 53 134 1 121 54 63 1 122 54 136 1 123 54 137 1 124 55 60 1 125 55 139 1 126 55 140 1 127 58 73 1 128 58 143 1 129 58 144 1 130 59 70 1 131 59 72 1 132 59 145 1 133 60 71 1 134 60 76 2 135 63 77 1 136 63 146 1 137 63 147 1 138 67 75 1 139 67 79 1 140 67 149 1 141 68 150 1 142 68 151 1 143 68 152 1 144 69 153 1 145 69 154 1 146 69 155 1 147 71 78 1 148 71 83 2 149 72 81 1 150 72 157 1 151 72 158 1 152 73 82 2 153 73 84 1 154 74 80 1 155 74 85 1 156 74 159 1 157 76 162 1 158 77 163 1 159 77 164 1 160 78 86 2 161 79 165 1 162 79 166 1 163 80 168 1 164 80 169 1 165 81 93 2 166 81 94 1 167 82 87 1 168 82 170 1 169 83 91 1 170 83 171 1 171 84 89 2 172 84 172 1 173 86 92 1 174 86 173 1 175 87 88 1 176 87 96 2 177 88 89 1 178 88 97 2 179 89 174 1 180 90 95 1 181 90 100 1 182 90 176 1 183 91 92 2 184 91 177 1 185 92 180 1 186 93 98 1 187 93 181 1 188 94 99 2 189 94 182 1 190 95 104 1 191 95 183 1 192 96 102 1 193 96 184 1 194 97 103 1 195 97 185 1 196 98 101 2 197 98 186 1 198 99 101 1 199 99 187 1 200 102 103 2 201 102 188 1 202 103 189 1 203 104 190 1 204 104 191 1 205 104 192 1 @SUBSTRUCTURE 1 noname 1