@MOLECULE 76959982 215 216 1 SMALL USER_CHARGES @ATOM 1 S1 1.4650 0.9860 -8.5297 S 1 noname 0.0325 2 S2 10.3929 12.1454 1.5989 S 1 noname 0.0325 3 S3 11.6895 7.9888 -8.6998 S 1 noname 0.0325 4 S4 10.5774 0.8832 7.6686 S 1 noname 0.0325 5 S5 8.4136 -4.3730 -3.7114 S 1 noname 0.0325 6 O1 5.2117 -0.1935 -3.0883 O.2 1 noname -0.2900 7 O2 4.3003 2.8666 0.9230 O.2 1 noname -0.2899 8 O3 7.6383 3.0415 -6.1247 O.2 1 noname -0.2900 9 O4 6.3534 6.8411 -0.8738 O.2 1 noname -0.2900 10 O5 8.5321 4.6004 -4.0230 O.2 1 noname -0.2900 11 O6 11.1905 3.3048 0.1817 O.2 1 noname -0.2900 12 O7 14.7680 1.1428 -4.0728 O.3 1 noname -0.3911 13 O8 12.0007 0.4485 -7.2460 O.2 1 noname -0.2899 14 O9 6.1389 0.3773 4.4553 O.3 1 noname -0.3911 15 O10 11.1847 -1.8147 -4.2147 O.2 1 noname -0.2900 16 O11 8.9363 -1.2568 0.8596 O.2 1 noname -0.2892 17 O12 6.8309 -3.6204 3.6067 O.2 1 noname -0.2899 18 O13 2.4567 -2.2104 2.2969 O.2 1 noname -0.2961 19 O14 0.9428 0.7335 -10.1414 O.3 1 noname -0.1424 20 O15 0.5435 0.0858 -7.5719 O.2 1 noname -0.1569 21 O16 1.2181 2.5336 -8.1802 O.2 1 noname -0.1569 22 O17 11.8627 12.3408 0.7388 O.3 1 noname -0.1424 23 O18 10.6041 12.7818 3.0572 O.2 1 noname -0.1569 24 O19 9.2684 12.9885 0.8233 O.2 1 noname -0.1569 25 O20 10.0876 8.5558 -8.4739 O.3 1 noname -0.1424 26 O21 12.5576 8.4893 -7.4458 O.2 1 noname -0.1569 27 O22 12.2583 8.6740 -10.0350 O.2 1 noname -0.1569 28 O23 11.9722 -0.1132 7.6800 O.3 1 noname -0.1424 29 O24 11.0367 2.3565 8.1082 O.2 1 noname -0.1569 30 O25 9.5825 0.3005 8.7859 O.2 1 noname -0.1569 31 O26 8.3174 -6.0292 -4.0336 O.3 1 noname -0.1424 32 O27 8.0823 -3.5556 -5.0343 O.2 1 noname -0.1569 33 O28 9.8822 -4.0131 -3.2198 O.2 1 noname -0.1569 34 N1 5.6868 2.6737 -0.8863 N.3 1 noname -0.0663 35 N2 6.6797 1.4543 -3.5265 N.3 1 noname -0.0663 36 N3 7.0602 5.0092 0.3137 N.3 1 noname -0.0661 37 N4 8.6141 5.9364 -2.3289 N.3 1 noname -0.0663 38 N5 9.1742 3.1856 -0.8782 N.3 1 noname -0.0663 39 N6 9.1801 1.4003 -5.8586 N.3 1 noname -0.0663 40 N7 12.0132 1.1828 -5.0973 N.3 1 noname -0.0647 41 N8 9.2154 0.8390 0.8720 N.3 1 noname -0.0656 42 N9 10.5201 -0.0876 -2.9962 N.3 1 noname -0.0739 43 N10 7.3099 -1.5744 3.0197 N.3 1 noname -0.0647 44 N11 3.6923 0.9985 -7.0751 N.3 1 noname -0.2995 45 N12 9.7137 9.8431 0.3481 N.3 1 noname -0.2995 46 N13 4.5508 -2.4030 1.5153 N.3 1 noname -0.0721 47 N14 11.1293 5.5890 -7.5995 N.3 1 noname -0.2995 48 N15 10.6151 1.6117 5.0075 N.3 1 noname -0.2995 49 N16 7.4465 -2.5585 -2.0072 N.3 1 noname -0.2995 50 C1 5.5899 1.2439 -1.2025 C.3 1 noname 0.0880 51 C2 4.4322 0.4553 -0.4803 C.3 1 noname -0.0265 52 C3 2.9890 0.7168 -0.8597 C.3 1 noname -0.0451 53 C4 6.8462 1.1277 -4.9371 C.3 1 noname 0.0890 54 C5 5.7537 4.6619 0.8185 C.3 1 noname 0.0918 55 C6 9.6795 3.6131 -2.1534 C.3 1 noname 0.0890 56 C7 5.8037 0.8286 -2.6505 C.2 1 noname 0.0493 57 C8 8.6719 6.3617 -0.9736 C.3 1 noname 0.0890 58 C9 5.4539 1.3748 -5.5877 C.3 1 noname -0.0162 59 C10 9.7806 2.2970 -2.9698 C.3 1 noname -0.0157 60 C11 10.2590 1.9422 -6.6678 C.3 1 noname 0.0890 61 C12 5.2635 3.3392 0.2793 C.2 1 noname 0.0495 62 C13 9.0998 7.8513 -0.9340 C.3 1 noname -0.0162 63 C14 9.4674 2.1365 1.3755 C.3 1 noname 0.0890 64 C15 5.9450 4.9716 2.3626 C.3 1 noname -0.0035 65 C16 2.0713 -0.1711 -0.0169 C.3 1 noname -0.0627 66 C17 2.7857 0.3985 -2.3423 C.3 1 noname -0.0627 67 C18 7.9127 1.9087 -5.6573 C.2 1 noname 0.0493 68 C19 7.2958 6.1068 -0.4860 C.2 1 noname 0.0494 69 C20 8.9132 4.7062 -2.8353 C.2 1 noname 0.0493 70 C21 10.6462 1.1746 -2.3625 C.3 1 noname 0.0047 71 C22 10.5077 3.4715 -6.5233 C.3 1 noname -0.0162 72 C23 12.6122 0.0529 -4.4417 C.3 1 noname 0.1135 73 C24 10.4880 2.1199 2.5804 C.3 1 noname -0.0162 74 C25 5.1077 0.6852 -6.9069 C.3 1 noname -0.0016 75 C26 9.9804 2.9492 0.2150 C.2 1 noname 0.0493 76 C27 11.4958 1.1756 -6.3596 C.2 1 noname 0.0500 77 C28 7.2479 -0.3469 2.2805 C.3 1 noname 0.1135 78 C29 9.3293 8.4366 0.4721 C.3 1 noname -0.0016 79 C30 13.7076 0.4778 -3.4103 C.3 1 noname 0.0755 80 C31 11.1731 4.1358 -7.7428 C.3 1 noname -0.0016 81 C32 11.4313 -0.6454 -3.8436 C.2 1 noname 0.0473 82 C33 4.9133 4.6269 3.4015 C.2 1 noname -0.0541 83 C34 5.8509 -3.1027 1.5434 C.3 1 noname 0.0889 84 C35 10.4393 1.0210 3.6743 C.3 1 noname -0.0016 85 C36 8.4371 -0.2112 1.3415 C.2 1 noname 0.0506 86 C37 7.0033 0.7337 3.3881 C.3 1 noname 0.0755 87 C38 6.6680 -3.1325 0.2248 C.3 1 noname -0.0162 88 C39 3.7708 -4.6485 5.6189 C.3 1 noname -0.0526 89 C40 6.6664 -2.7420 2.7427 C.2 1 noname 0.0500 90 C41 3.5689 -4.1855 7.0632 C.3 1 noname -0.0509 91 C42 3.5582 -3.4671 4.6702 C.3 1 noname -0.0450 92 C43 3.7814 -5.3669 8.0119 C.3 1 noname -0.0471 93 C44 3.7601 -3.9301 3.2260 C.3 1 noname 0.0212 94 C45 14.3668 -0.6838 -2.6614 C.3 1 noname -0.0369 95 C46 6.4839 -2.2082 -0.9641 C.3 1 noname -0.0016 96 C47 5.1952 3.8101 4.5357 C.2 1 noname -0.0567 97 C48 3.5863 5.0706 3.2569 C.2 1 noname -0.0567 98 C49 3.2415 0.5350 -8.3813 C.3 1 noname 0.1318 99 C50 6.3502 1.8778 2.7391 C.3 1 noname -0.0369 100 C51 3.5572 -2.8027 2.3207 C.2 1 noname 0.0405 101 C52 9.9516 10.3612 1.6960 C.3 1 noname 0.1318 102 C53 11.6890 6.1541 -8.8272 C.3 1 noname 0.1318 103 C54 3.5795 -4.9040 9.4561 C.3 1 noname -0.0628 104 C55 5.2031 -5.9069 7.8434 C.3 1 noname -0.0628 105 C56 9.8227 0.8504 5.9868 C.3 1 noname 0.1318 106 C57 4.1602 3.0896 5.1684 C.2 1 noname -0.0604 107 C58 2.5536 4.5066 4.0305 C.2 1 noname -0.0604 108 C59 2.8284 3.4415 4.9061 C.2 1 noname -0.0616 109 C60 7.2285 -3.9418 -2.4270 C.3 1 noname 0.1318 110 H1 6.5130 0.8870 -0.7462 H 1 noname 0.0566 111 H2 4.6336 -0.6146 -0.5329 H 1 noname 0.0290 112 H3 4.4793 0.7138 0.5776 H 1 noname 0.0290 113 H4 2.7493 1.7642 -0.6767 H 1 noname 0.0298 114 H5 7.0973 0.0627 -5.0093 H 1 noname 0.0566 115 H6 4.9907 5.3588 0.4943 H 1 noname 0.0569 116 H7 10.6878 4.0254 -2.0671 H 1 noname 0.0566 117 H8 9.4170 5.7864 -0.4205 H 1 noname 0.0566 118 H9 6.1854 3.1926 -1.5329 H 1 noname 0.1318 119 H10 5.2822 2.4470 -5.6822 H 1 noname 0.0300 120 H11 4.7028 1.0080 -4.8880 H 1 noname 0.0300 121 H12 7.2072 2.1795 -3.1655 H 1 noname 0.1318 122 H13 10.1303 2.5206 -3.9777 H 1 noname 0.0301 123 H14 8.7784 1.8836 -3.0834 H 1 noname 0.0301 124 H15 9.9525 1.7339 -7.7002 H 1 noname 0.0566 125 H16 8.5579 2.6306 1.6636 H 1 noname 0.0566 126 H17 9.9987 7.9873 -1.5353 H 1 noname 0.0300 127 H18 8.3468 8.4512 -1.4452 H 1 noname 0.0300 128 H19 6.2561 6.0085 2.4894 H 1 noname 0.0337 129 H20 6.8196 4.4107 2.6920 H 1 noname 0.0337 130 H21 1.7474 0.5866 -2.6153 H 1 noname 0.0233 131 H22 3.4396 1.0310 -2.9427 H 1 noname 0.0233 132 H23 3.0255 -0.6490 -2.5252 H 1 noname 0.0233 133 H24 1.0329 0.0170 -0.2899 H 1 noname 0.0233 134 H25 2.3110 -1.2186 -0.1998 H 1 noname 0.0233 135 H26 2.2161 0.0556 1.0394 H 1 noname 0.0233 136 H27 7.8343 4.4381 0.5919 H 1 noname 0.1319 137 H28 8.2447 6.5805 -2.9570 H 1 noname 0.1318 138 H29 11.6925 1.4802 -2.3664 H 1 noname 0.0433 139 H30 10.2519 1.0503 -1.3539 H 1 noname 0.0433 140 H31 11.1093 3.6594 -5.6340 H 1 noname 0.0300 141 H32 9.5517 3.9780 -6.3901 H 1 noname 0.0300 142 H33 13.0946 -0.5998 -5.1814 H 1 noname 0.0593 143 H34 8.2350 2.9431 -0.8127 H 1 noname 0.1318 144 H35 9.3579 0.5401 -5.4462 H 1 noname 0.1318 145 H36 11.5046 2.2057 2.1966 H 1 noname 0.0300 146 H37 10.3701 3.0728 3.0963 H 1 noname 0.0300 147 H38 5.6792 1.1404 -7.7157 H 1 noname 0.0429 148 H39 5.2685 -0.3927 -6.8871 H 1 noname 0.0429 149 H40 6.3512 -0.4807 1.6878 H 1 noname 0.0593 150 H41 10.1266 7.8846 0.9698 H 1 noname 0.0429 151 H42 8.4390 8.3381 1.0933 H 1 noname 0.0429 152 H43 11.7964 1.9389 -4.5328 H 1 noname 0.1319 153 H44 9.7348 0.6275 0.0797 H 1 noname 0.1318 154 H45 13.3190 1.1501 -2.6414 H 1 noname 0.0619 155 H46 9.7281 -0.6037 -2.7901 H 1 noname 0.1310 156 H47 12.2104 3.8088 -7.8137 H 1 noname 0.0429 157 H48 10.6489 3.8795 -8.6636 H 1 noname 0.0429 158 H49 5.5497 -4.1471 1.6209 H 1 noname 0.0566 159 H50 11.2292 0.2923 3.4927 H 1 noname 0.0429 160 H51 9.4754 0.5119 3.6687 H 1 noname 0.0429 161 H52 7.9060 1.1530 3.8081 H 1 noname 0.0619 162 H53 7.8209 -1.5360 3.8436 H 1 noname 0.1319 163 H54 7.7295 -3.2188 0.4569 H 1 noname 0.0300 164 H55 6.3559 -4.0627 -0.2499 H 1 noname 0.0300 165 H56 3.1511 0.5337 -6.3433 H 1 noname 0.1235 166 H57 4.7835 -5.0332 5.4989 H 1 noname 0.0267 167 H58 3.0533 -5.4353 5.3859 H 1 noname 0.0267 168 H59 4.2864 -3.3988 7.2962 H 1 noname 0.0269 169 H60 2.5561 -3.8009 7.1832 H 1 noname 0.0269 170 H61 4.2757 -2.6803 4.9032 H 1 noname 0.0271 171 H62 2.5454 -3.0824 4.7902 H 1 noname 0.0271 172 H63 3.0640 -6.1537 7.7789 H 1 noname 0.0297 173 H64 8.9527 10.3669 -0.0888 H 1 noname 0.1235 174 H65 4.7729 -4.3147 3.1060 H 1 noname 0.0361 175 H66 3.0426 -4.7168 2.9930 H 1 noname 0.0361 176 H67 13.6053 -1.2473 -2.1223 H 1 noname 0.0257 177 H68 14.8667 -1.3390 -3.3748 H 1 noname 0.0257 178 H69 15.0977 -0.2919 -1.9540 H 1 noname 0.0257 179 H70 4.4160 -1.6540 0.9139 H 1 noname 0.1318 180 H71 11.7036 5.8702 -6.8023 H 1 noname 0.1235 181 H72 5.4714 -2.3144 -1.3535 H 1 noname 0.0429 182 H73 6.6465 -1.1769 -0.6511 H 1 noname 0.0429 183 H74 11.6028 1.5772 5.2679 H 1 noname 0.1235 184 H75 6.1582 3.6077 4.8242 H 1 noname 0.0625 185 H76 3.3607 5.7963 2.5777 H 1 noname 0.0625 186 H77 3.3473 -0.5483 -8.4388 H 1 noname 0.0655 187 H78 3.8305 1.0014 -9.1710 H 1 noname 0.0655 188 H79 6.9581 2.2149 1.8995 H 1 noname 0.0257 189 H80 5.3665 1.5778 2.3780 H 1 noname 0.0257 190 H81 6.2413 2.6898 3.4580 H 1 noname 0.0257 191 H82 9.0491 10.2422 2.2955 H 1 noname 0.0655 192 H83 10.7525 9.7921 2.1680 H 1 noname 0.0655 193 H84 11.0799 5.8492 -9.6782 H 1 noname 0.0655 194 H85 12.7099 5.7968 -8.9617 H 1 noname 0.0655 195 H86 5.3545 -6.7485 8.5193 H 1 noname 0.0233 196 H87 5.3469 -6.2367 6.8145 H 1 noname 0.0233 197 H88 5.9205 -5.1201 8.0764 H 1 noname 0.0233 198 H89 3.7310 -5.7456 10.1320 H 1 noname 0.0233 199 H90 2.5668 -4.5193 9.5761 H 1 noname 0.0233 200 H91 4.2970 -4.1172 9.6891 H 1 noname 0.0233 201 H92 8.8132 1.2588 6.0335 H 1 noname 0.0655 202 H93 9.7629 -0.1858 5.6539 H 1 noname 0.0655 203 H94 14.4223 1.9421 -4.5223 H 1 noname 0.2105 204 H95 4.3722 2.3003 5.7920 H 1 noname 0.0622 205 H96 1.6010 4.8549 3.9367 H 1 noname 0.0622 206 H97 6.5028 -0.4027 4.9239 H 1 noname 0.2105 207 H98 7.3225 -1.9358 -2.8081 H 1 noname 0.1235 208 H99 2.0670 2.9372 5.3620 H 1 noname 0.0622 209 H100 6.2159 -4.0480 -2.8165 H 1 noname 0.0655 210 H101 7.3607 -4.6059 -1.5729 H 1 noname 0.0655 211 H102 0.8843 -0.2286 -10.3189 H 1 noname 0.2384 212 H103 11.6830 12.3195 -0.2244 H 1 noname 0.2384 213 H104 9.6675 8.7044 -9.3468 H 1 noname 0.2384 214 H105 11.7009 -1.0549 7.6881 H 1 noname 0.2384 215 H106 8.5562 -6.5332 -3.2277 H 1 noname 0.2384 @BOND 1 1 19 1 2 1 20 2 3 1 21 2 4 1 98 1 5 2 22 1 6 2 23 2 7 2 24 2 8 2 101 1 9 3 25 1 10 3 26 2 11 3 27 2 12 3 102 1 13 4 28 1 14 4 29 2 15 4 30 2 16 4 105 1 17 5 31 1 18 5 32 2 19 5 33 2 20 5 109 1 21 6 56 2 22 7 61 2 23 8 67 2 24 9 68 2 25 10 69 2 26 11 75 2 27 79 12 1 28 12 203 1 29 13 76 2 30 86 14 1 31 14 206 1 32 15 81 2 33 16 85 2 34 17 89 2 35 18 100 2 36 19 211 1 37 22 212 1 38 25 213 1 39 28 214 1 40 31 215 1 41 34 50 1 42 34 61 1 43 34 118 1 44 35 53 1 45 35 56 1 46 35 121 1 47 36 54 1 48 36 68 1 49 36 136 1 50 37 57 1 51 37 69 1 52 37 137 1 53 55 38 1 54 38 75 1 55 38 143 1 56 39 60 1 57 39 67 1 58 39 144 1 59 40 72 1 60 40 76 1 61 40 152 1 62 63 41 1 63 41 85 1 64 41 153 1 65 42 70 1 66 42 81 1 67 42 155 1 68 77 43 1 69 43 89 1 70 43 162 1 71 44 74 1 72 44 98 1 73 44 165 1 74 45 78 1 75 45 101 1 76 45 173 1 77 83 46 1 78 46 100 1 79 46 179 1 80 47 80 1 81 47 102 1 82 47 180 1 83 48 84 1 84 48 105 1 85 48 183 1 86 49 95 1 87 49 109 1 88 49 207 1 89 50 51 1 90 50 56 1 91 50 110 1 92 51 52 1 93 51 111 1 94 51 112 1 95 52 65 1 96 52 66 1 97 52 113 1 98 53 58 1 99 53 67 1 100 53 114 1 101 54 61 1 102 54 64 1 103 54 115 1 104 55 59 1 105 55 69 1 106 55 116 1 107 57 62 1 108 57 68 1 109 57 117 1 110 58 74 1 111 58 119 1 112 58 120 1 113 59 70 1 114 59 122 1 115 59 123 1 116 60 71 1 117 60 76 1 118 60 124 1 119 62 78 1 120 62 126 1 121 62 127 1 122 63 73 1 123 63 75 1 124 63 125 1 125 64 82 1 126 64 128 1 127 64 129 1 128 65 133 1 129 65 134 1 130 65 135 1 131 66 130 1 132 66 131 1 133 66 132 1 134 70 138 1 135 70 139 1 136 71 80 1 137 71 140 1 138 71 141 1 139 72 79 1 140 72 81 1 141 72 142 1 142 73 84 1 143 73 145 1 144 73 146 1 145 74 147 1 146 74 148 1 147 77 85 1 148 77 86 1 149 77 149 1 150 78 150 1 151 78 151 1 152 79 94 1 153 79 154 1 154 80 156 1 155 80 157 1 156 82 96 2 157 82 97 1 158 83 87 1 159 83 89 1 160 83 158 1 161 84 159 1 162 84 160 1 163 86 99 1 164 86 161 1 165 87 95 1 166 87 163 1 167 87 164 1 168 88 90 1 169 88 91 1 170 88 166 1 171 88 167 1 172 90 92 1 173 90 168 1 174 90 169 1 175 91 93 1 176 91 170 1 177 91 171 1 178 92 103 1 179 92 104 1 180 92 172 1 181 93 100 1 182 93 174 1 183 93 175 1 184 94 176 1 185 94 177 1 186 94 178 1 187 95 181 1 188 95 182 1 189 96 106 1 190 96 184 1 191 97 107 2 192 97 185 1 193 98 186 1 194 98 187 1 195 99 188 1 196 99 189 1 197 99 190 1 198 101 191 1 199 101 192 1 200 102 193 1 201 102 194 1 202 103 198 1 203 103 199 1 204 103 200 1 205 104 195 1 206 104 196 1 207 104 197 1 208 105 201 1 209 105 202 1 210 106 108 2 211 106 204 1 212 107 108 1 213 107 205 1 214 108 208 1 215 109 209 1 216 109 210 1 @SUBSTRUCTURE 1 noname 1