@MOLECULE 58418606 195 194 1 SMALL USER_CHARGES @ATOM 1 O1 10.0522 -13.9404 0.1585 O.3 1 noname -0.3902 2 O2 10.5771 -11.1372 0.2078 O.3 1 noname -0.3886 3 O3 14.5413 -11.4932 -2.6579 O.3 1 noname -0.3945 4 O4 14.2081 -9.0137 -0.3150 O.2 1 noname -0.2964 5 O5 12.5601 -23.7859 31.1749 O.3 1 noname -0.2071 6 O6 12.5554 -24.5335 33.2893 O.2 1 noname -0.2542 7 N1 13.3944 -11.1305 -0.0766 N.3 1 noname -0.0747 8 C1 11.3549 -13.4484 -0.1375 C.3 1 noname 0.0816 9 C2 11.2326 -11.9907 -0.7442 C.3 1 noname 0.0979 10 C3 12.1837 -13.6501 1.1671 C.3 1 noname -0.0244 11 C4 13.6527 -14.1106 1.0132 C.3 1 noname -0.0507 12 C5 12.5786 -11.3307 -1.2349 C.3 1 noname 0.0656 13 C6 13.6912 -15.4612 0.2951 C.3 1 noname -0.0532 14 C7 15.1439 -15.9166 0.1429 C.3 1 noname -0.0533 15 C8 15.1824 -17.2671 -0.5751 C.3 1 noname -0.0533 16 C9 13.1612 -16.5658 13.9864 C.3 1 noname -0.0533 17 C10 13.5452 -15.3003 13.2168 C.3 1 noname -0.0533 18 C11 13.4261 -16.3550 15.4786 C.3 1 noname -0.0533 19 C12 13.2803 -15.5112 11.7246 C.3 1 noname -0.0533 20 C13 13.0422 -17.6205 16.2483 C.3 1 noname -0.0533 21 C14 16.6351 -17.7225 -0.7274 C.3 1 noname -0.0533 22 C15 13.6642 -14.2457 10.9550 C.3 1 noname -0.0533 23 C16 13.3071 -17.4096 17.7405 C.3 1 noname -0.0533 24 C17 13.3994 -14.4565 9.4629 C.3 1 noname -0.0533 25 C18 12.9231 -18.6751 18.5101 C.3 1 noname -0.0533 26 C19 13.7833 -13.1912 8.6936 C.3 1 noname -0.0533 27 C20 13.1880 -18.4643 20.0023 C.3 1 noname -0.0533 28 C21 13.5165 -13.4077 7.2035 C.3 1 noname -0.0533 29 C22 16.6735 -19.0730 -1.4454 C.3 1 noname -0.0533 30 C23 12.8040 -19.7298 20.7720 C.3 1 noname -0.0533 31 C24 13.9013 -12.1444 6.4391 C.3 1 noname -0.0533 32 C25 13.6390 -12.3397 4.9493 C.3 1 noname -0.0533 33 C26 13.0689 -19.5189 22.2642 C.3 1 noname -0.0533 34 C27 18.1262 -19.5285 -1.5977 C.3 1 noname -0.0533 35 C28 13.3537 -12.1760 -2.2840 C.3 1 noname 0.0616 36 C29 14.0580 -11.0326 4.2745 C.3 1 noname -0.0528 37 C30 12.6850 -20.7843 23.0337 C.3 1 noname -0.0533 38 C31 13.7658 -11.1430 2.7786 C.3 1 noname -0.0450 39 C32 18.1647 -20.8790 -2.3157 C.3 1 noname -0.0533 40 C33 12.9499 -20.5732 24.5253 C.3 1 noname -0.0533 41 C34 14.2304 -9.9426 1.9004 C.3 1 noname 0.0212 42 C35 12.5650 -21.8397 25.2903 C.3 1 noname -0.0533 43 C36 19.6174 -21.3344 -2.4680 C.3 1 noname -0.0533 44 C37 13.9193 -9.9865 0.4386 C.2 1 noname 0.0394 45 C38 4.6267 -31.0308 32.7289 C.3 1 noname -0.0533 46 C39 4.0665 -32.3651 32.2322 C.3 1 noname -0.0533 47 C40 5.9892 -30.7768 32.0809 C.3 1 noname -0.0533 48 C41 2.7039 -32.6190 32.8802 C.3 1 noname -0.0533 49 C42 12.8317 -21.6223 26.7766 C.3 1 noname -0.0532 50 C43 6.5494 -29.4425 32.5775 C.3 1 noname -0.0533 51 C44 2.1437 -33.9534 32.3836 C.3 1 noname -0.0533 52 C45 19.6559 -22.6849 -3.1860 C.3 1 noname -0.0533 53 C46 7.9119 -29.1886 31.9295 C.3 1 noname -0.0533 54 C47 0.7812 -34.2073 33.0316 C.3 1 noname -0.0533 55 C48 12.4509 -22.8796 27.5472 C.3 1 noname -0.0511 56 C49 8.4710 -27.8570 32.4251 C.3 1 noname -0.0533 57 C50 0.2210 -35.5416 32.5350 C.3 1 noname -0.0533 58 C51 21.1086 -23.1404 -3.3382 C.3 1 noname -0.0535 59 C52 9.8275 -27.6217 31.7691 C.3 1 noname -0.0528 60 C53 -1.1415 -35.7956 33.1830 C.3 1 noname -0.0533 61 C54 12.7407 -22.5954 29.0177 C.3 1 noname -0.0289 62 C55 10.3523 -26.2831 32.2726 C.3 1 noname -0.0439 63 C56 21.1470 -24.4909 -4.0563 C.3 1 noname -0.0561 64 C57 -1.7018 -37.1299 32.6863 C.3 1 noname -0.0535 65 C58 12.3512 -23.8653 29.7610 C.3 1 noname 0.0564 66 C59 11.7845 -26.1196 31.7650 C.3 1 noname 0.0337 67 C60 -3.0643 -37.3838 33.3344 C.3 1 noname -0.0561 68 C61 22.5997 -24.9463 -4.2085 C.3 1 noname -0.0654 69 C62 12.3051 -24.7776 32.0881 C.2 1 noname 0.1399 70 C63 -3.6245 -38.7181 32.8377 C.3 1 noname -0.0654 71 H1 11.7330 -14.1186 -0.9106 H 1 noname 0.0628 72 H2 10.5365 -12.0258 -1.5993 H 1 noname 0.0645 73 H3 11.6558 -14.3350 1.8307 H 1 noname 0.0294 74 H4 12.1816 -12.6914 1.6858 H 1 noname 0.0294 75 H5 14.1075 -14.2101 1.9987 H 1 noname 0.0267 76 H6 14.2054 -13.3736 0.4306 H 1 noname 0.0267 77 H7 12.3345 -10.3659 -1.7157 H 1 noname 0.0521 78 H8 13.1385 -16.1982 0.8777 H 1 noname 0.0266 79 H9 13.2364 -15.3617 -0.6904 H 1 noname 0.0266 80 H10 15.5987 -16.0160 1.1285 H 1 noname 0.0266 81 H11 15.6966 -15.1795 -0.4397 H 1 noname 0.0266 82 H12 14.6297 -18.0042 0.0074 H 1 noname 0.0266 83 H13 14.7276 -17.1677 -1.5607 H 1 noname 0.0266 84 H14 12.1034 -16.7783 13.8317 H 1 noname 0.0266 85 H15 13.6975 -17.4364 13.6088 H 1 noname 0.0266 86 H16 12.9494 -14.4614 13.5766 H 1 noname 0.0266 87 H17 14.5974 -15.0551 13.3613 H 1 noname 0.0266 88 H18 12.8304 -15.5161 15.8384 H 1 noname 0.0266 89 H19 14.4761 -16.1290 15.6645 H 1 noname 0.0266 90 H20 12.2225 -15.7236 11.5698 H 1 noname 0.0266 91 H21 13.8549 -16.3525 11.3373 H 1 noname 0.0266 92 H22 11.9843 -17.8329 16.0935 H 1 noname 0.0266 93 H23 13.6146 -18.4811 15.9024 H 1 noname 0.0266 94 H24 17.0899 -17.8220 0.2582 H 1 noname 0.0266 95 H25 17.1878 -16.9855 -1.3099 H 1 noname 0.0266 96 H26 13.0685 -13.4068 11.3148 H 1 noname 0.0266 97 H27 14.7164 -14.0004 11.0995 H 1 noname 0.0266 98 H28 12.7113 -16.5707 18.1003 H 1 noname 0.0266 99 H29 14.3571 -17.1837 17.9264 H 1 noname 0.0266 100 H30 12.3415 -14.6688 9.3081 H 1 noname 0.0266 101 H31 13.9740 -15.2978 9.0756 H 1 noname 0.0266 102 H32 11.8653 -18.8876 18.3554 H 1 noname 0.0266 103 H33 13.4956 -19.5358 18.1642 H 1 noname 0.0266 104 H34 13.1858 -12.3529 9.0517 H 1 noname 0.0266 105 H35 14.8354 -12.9448 8.8371 H 1 noname 0.0266 106 H36 12.5922 -17.6254 20.3621 H 1 noname 0.0266 107 H37 14.2380 -18.2383 20.1882 H 1 noname 0.0266 108 H38 12.4577 -13.6165 7.0506 H 1 noname 0.0266 109 H39 14.0906 -14.2493 6.8160 H 1 noname 0.0266 110 H40 16.1208 -19.8101 -0.8629 H 1 noname 0.0266 111 H41 16.2187 -18.9736 -2.4310 H 1 noname 0.0266 112 H42 11.7462 -19.9422 20.6172 H 1 noname 0.0266 113 H43 13.3765 -20.5904 20.4261 H 1 noname 0.0266 114 H44 13.3109 -11.3043 6.8049 H 1 noname 0.0266 115 H45 14.9546 -11.9044 6.5844 H 1 noname 0.0266 116 H46 12.5743 -12.5075 4.7868 H 1 noname 0.0266 117 H47 14.2015 -13.1761 4.5345 H 1 noname 0.0266 118 H48 12.4732 -18.6800 22.6239 H 1 noname 0.0266 119 H49 14.1189 -19.2930 22.4500 H 1 noname 0.0266 120 H50 18.5810 -19.6279 -0.6121 H 1 noname 0.0266 121 H51 18.6789 -18.7914 -2.1802 H 1 noname 0.0266 122 H52 12.7282 -12.3256 -3.1640 H 1 noname 0.0581 123 H53 13.6113 -13.1433 -1.8526 H 1 noname 0.0581 124 H54 13.5437 -11.9098 0.4754 H 1 noname 0.1315 125 H55 13.4859 -10.2063 4.6965 H 1 noname 0.0267 126 H56 15.1180 -10.8272 4.4239 H 1 noname 0.0267 127 H57 11.6271 -20.9967 22.8790 H 1 noname 0.0266 128 H58 13.2574 -21.6450 22.6878 H 1 noname 0.0266 129 H59 12.6996 -11.3120 2.6281 H 1 noname 0.0271 130 H60 14.2907 -12.0133 2.3848 H 1 noname 0.0271 131 H61 17.6120 -21.6161 -1.7332 H 1 noname 0.0266 132 H62 17.7099 -20.7796 -3.3013 H 1 noname 0.0266 133 H63 12.3526 -19.7356 24.8855 H 1 noname 0.0266 134 H64 13.9997 -20.3473 24.7124 H 1 noname 0.0266 135 H65 13.8506 -9.0133 2.3250 H 1 noname 0.0361 136 H66 15.3051 -9.8001 2.0141 H 1 noname 0.0361 137 H67 11.5061 -22.0485 25.1379 H 1 noname 0.0266 138 H68 13.1368 -22.7012 24.9454 H 1 noname 0.0266 139 H69 20.0722 -21.4338 -1.4824 H 1 noname 0.0266 140 H70 20.1701 -20.5974 -3.0505 H 1 noname 0.0266 141 H71 9.5193 -13.9689 -0.6634 H 1 noname 0.2105 142 H72 10.4990 -10.2335 -0.1631 H 1 noname 0.2106 143 H73 3.9413 -30.2267 32.4608 H 1 noname 0.0266 144 H74 4.7404 -31.0652 33.8124 H 1 noname 0.0266 145 H75 3.9527 -32.3307 31.1487 H 1 noname 0.0266 146 H76 4.7518 -33.1692 32.5003 H 1 noname 0.0266 147 H77 5.8755 -30.7424 30.9974 H 1 noname 0.0266 148 H78 6.6745 -31.5810 32.3489 H 1 noname 0.0266 149 H79 2.0186 -31.8149 32.6122 H 1 noname 0.0266 150 H80 2.8177 -32.6535 33.9638 H 1 noname 0.0266 151 H81 12.2353 -20.7827 27.1337 H 1 noname 0.0266 152 H82 13.8822 -21.3970 26.9604 H 1 noname 0.0266 153 H83 5.8641 -28.6384 32.3095 H 1 noname 0.0266 154 H84 6.6631 -29.4769 33.6610 H 1 noname 0.0266 155 H85 2.0300 -33.9189 31.3001 H 1 noname 0.0266 156 H86 2.8290 -34.7575 32.6516 H 1 noname 0.0266 157 H87 19.1032 -23.4220 -2.6035 H 1 noname 0.0266 158 H88 19.2011 -22.5855 -4.1716 H 1 noname 0.0266 159 H89 7.7982 -29.1542 30.8460 H 1 noname 0.0266 160 H90 8.5973 -29.9927 32.1975 H 1 noname 0.0266 161 H91 0.0959 -33.4032 32.7636 H 1 noname 0.0266 162 H92 0.8949 -34.2417 34.1151 H 1 noname 0.0266 163 H93 11.3866 -23.0765 27.4181 H 1 noname 0.0267 164 H94 13.0161 -23.7513 27.2173 H 1 noname 0.0267 165 H95 7.7897 -27.0519 32.1498 H 1 noname 0.0266 166 H96 8.5880 -27.8520 33.5088 H 1 noname 0.0266 167 H97 0.1072 -35.5072 31.4515 H 1 noname 0.0266 168 H98 0.9063 -36.3457 32.8030 H 1 noname 0.0266 169 H99 21.5634 -23.2398 -2.3527 H 1 noname 0.0266 170 H100 21.6613 -22.4033 -3.9208 H 1 noname 0.0266 171 H101 9.7054 -27.5802 30.6868 H 1 noname 0.0267 172 H102 10.5387 -28.4114 32.0113 H 1 noname 0.0267 173 H103 -1.8269 -34.9914 32.9150 H 1 noname 0.0266 174 H104 -1.0278 -35.8300 34.2665 H 1 noname 0.0266 175 H105 12.1164 -21.7692 29.3580 H 1 noname 0.0290 176 H106 13.7908 -22.3675 29.2009 H 1 noname 0.0290 177 H107 15.0300 -12.0262 -3.3194 H 1 noname 0.2100 178 H108 9.7327 -25.4781 31.8774 H 1 noname 0.0272 179 H109 10.3710 -26.2397 33.3615 H 1 noname 0.0272 180 H110 -1.8155 -37.0955 31.6028 H 1 noname 0.0266 181 H111 -1.0164 -37.9340 32.9544 H 1 noname 0.0266 182 H112 20.5943 -25.2280 -3.4737 H 1 noname 0.0264 183 H113 20.6922 -24.3915 -5.0418 H 1 noname 0.0264 184 H114 11.3051 -24.0971 29.5607 H 1 noname 0.0573 185 H115 12.9493 -24.7011 29.3979 H 1 noname 0.0573 186 H116 11.8065 -26.2676 30.6854 H 1 noname 0.0372 187 H117 12.3626 -26.8910 32.2738 H 1 noname 0.0372 188 H118 -3.7496 -36.5797 33.0663 H 1 noname 0.0264 189 H119 -2.9506 -37.4182 34.4179 H 1 noname 0.0264 190 H120 22.6271 -25.9084 -4.7201 H 1 noname 0.0230 191 H121 23.0545 -25.0457 -3.2229 H 1 noname 0.0230 192 H122 23.1524 -24.2092 -4.7911 H 1 noname 0.0230 193 H123 -4.5952 -38.8990 33.2994 H 1 noname 0.0230 194 H124 -3.7382 -38.6837 31.7542 H 1 noname 0.0230 195 H125 -2.9392 -39.5222 33.1057 H 1 noname 0.0230 @BOND 1 8 1 1 2 1 141 1 3 9 2 1 4 2 142 1 5 3 35 1 6 3 177 1 7 4 44 2 8 5 65 1 9 5 69 1 10 6 69 2 11 12 7 1 12 7 44 1 13 7 124 1 14 8 9 1 15 8 10 1 16 8 71 1 17 9 12 1 18 9 72 1 19 10 11 1 20 10 73 1 21 10 74 1 22 11 13 1 23 11 75 1 24 11 76 1 25 12 35 1 26 12 77 1 27 13 14 1 28 13 78 1 29 13 79 1 30 14 15 1 31 14 80 1 32 14 81 1 33 15 21 1 34 15 82 1 35 15 83 1 36 16 17 1 37 16 18 1 38 16 84 1 39 16 85 1 40 17 19 1 41 17 86 1 42 17 87 1 43 18 20 1 44 18 88 1 45 18 89 1 46 19 22 1 47 19 90 1 48 19 91 1 49 20 23 1 50 20 92 1 51 20 93 1 52 21 29 1 53 21 94 1 54 21 95 1 55 22 24 1 56 22 96 1 57 22 97 1 58 23 25 1 59 23 98 1 60 23 99 1 61 24 26 1 62 24 100 1 63 24 101 1 64 25 27 1 65 25 102 1 66 25 103 1 67 26 28 1 68 26 104 1 69 26 105 1 70 27 30 1 71 27 106 1 72 27 107 1 73 28 31 1 74 28 108 1 75 28 109 1 76 29 34 1 77 29 110 1 78 29 111 1 79 30 33 1 80 30 112 1 81 30 113 1 82 31 32 1 83 31 114 1 84 31 115 1 85 32 36 1 86 32 116 1 87 32 117 1 88 33 37 1 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