@MOLECULE 76972714 194 193 1 SMALL USER_CHARGES @ATOM 1 P1 12.2605 -2.5400 1.3173 P 1 noname 0.0197 2 O1 3.3107 4.3614 -6.1919 O.3 1 noname -0.3610 3 O2 1.3066 1.3821 -5.1108 O.3 1 noname -0.3874 4 O3 3.1359 1.6323 -2.9385 O.3 1 noname -0.3878 5 O4 16.5702 -1.6879 -0.9862 O.3 1 noname -0.2012 6 O5 17.9239 -3.0217 1.2941 O.3 1 noname -0.2051 7 O6 1.9250 4.8409 -2.3722 O.3 1 noname -0.3934 8 O7 17.2649 -0.7226 -2.8490 O.2 1 noname -0.2537 9 O8 -1.2816 4.1928 -4.7846 O.2 1 noname -0.2986 10 O9 19.9459 -3.5106 2.0941 O.2 1 noname -0.2540 11 O10 13.8174 -2.2257 1.4333 O.3 1 noname -0.1516 12 O11 3.1359 5.0533 -9.6107 O.2 1 noname -0.2861 13 O12 -0.0146 7.8915 -6.5608 O.2 1 noname -0.2972 14 O13 6.1320 1.5292 -9.5820 O.2 1 noname -0.2901 15 O14 11.5988 -1.4108 0.4188 O.3 1 noname -0.1526 16 O15 12.0633 -3.9634 0.6430 O.3 1 noname -0.1636 17 O16 4.4580 -0.4686 -6.1337 O.2 1 noname -0.2924 18 O17 11.6829 -2.5390 2.6672 O.2 1 noname -0.1953 19 O18 5.9787 4.4898 -2.2023 O.2 1 noname -0.2961 20 O19 6.5474 0.4324 -1.5573 O.2 1 noname -0.2907 21 N1 0.6653 5.7358 -6.4208 N.3 1 noname -0.0724 22 N2 3.6091 2.9925 -9.1981 N.3 1 noname -0.0629 23 N3 6.2144 1.3613 -7.3991 N.3 1 noname -0.0665 24 N4 7.6101 2.9847 -1.9084 N.3 1 noname -0.0723 25 N5 5.4368 -0.2525 -4.2077 N.3 1 noname -0.0852 26 N6 8.4156 -0.4122 -0.8744 N.3 1 noname -0.0731 27 C1 12.8761 6.4873 2.0625 C.3 1 noname -0.0533 28 C2 11.9747 6.8918 3.2319 C.3 1 noname -0.0533 29 C3 13.6310 -7.6443 9.6896 C.3 1 noname -0.0533 30 C4 14.3797 -7.9769 8.3972 C.3 1 noname -0.0533 31 C5 13.0859 4.9705 2.0749 C.3 1 noname -0.0533 32 C6 11.7590 8.4075 3.2194 C.3 1 noname -0.0533 33 C7 13.0730 -8.9317 10.3003 C.3 1 noname -0.0533 34 C8 14.9325 -6.6903 7.7804 C.3 1 noname -0.0533 35 C9 13.9882 4.5708 0.9047 C.3 1 noname -0.0533 36 C10 10.8569 8.8056 4.3904 C.3 1 noname -0.0533 37 C11 12.3265 -8.6013 11.5945 C.3 1 noname -0.0533 38 C12 15.6920 -7.0276 6.4953 C.3 1 noname -0.0533 39 C13 10.6384 10.3206 4.3796 C.3 1 noname -0.0533 40 C14 14.2106 3.0556 0.9055 C.3 1 noname -0.0533 41 C15 11.7673 -9.8889 12.2038 C.3 1 noname -0.0533 42 C16 16.2293 -5.7395 5.8677 C.3 1 noname -0.0533 43 C17 9.7364 10.7178 5.5512 C.3 1 noname -0.0533 44 C18 15.1034 2.6824 -0.2805 C.3 1 noname -0.0528 45 C19 11.0210 -9.5592 13.4990 C.3 1 noname -0.0533 46 C20 17.0254 -6.0732 4.6037 C.3 1 noname -0.0528 47 C21 2.0833 3.5727 -6.1522 C.3 1 noname 0.1095 48 C22 9.5168 12.2327 5.5419 C.3 1 noname -0.0535 49 C23 15.3549 1.1730 -0.3010 C.3 1 noname -0.0439 50 C24 10.4602 -10.8451 14.1107 C.3 1 noname -0.0535 51 C25 2.2711 2.4101 -5.0822 C.3 1 noname 0.1103 52 C26 17.5083 -4.7735 3.9565 C.3 1 noname -0.0439 53 C27 0.8948 4.4892 -5.7187 C.3 1 noname 0.0985 54 C28 2.6533 2.7965 -3.5935 C.3 1 noname 0.1056 55 C29 8.6151 12.6285 6.7136 C.3 1 noname -0.0561 56 C30 9.7145 -10.5140 15.4055 C.3 1 noname -0.0561 57 C31 16.2111 0.8296 -1.5256 C.3 1 noname 0.0337 58 C32 18.3506 -5.0872 2.7131 C.3 1 noname 0.0337 59 C33 4.0225 4.8252 -7.3836 C.3 1 noname 0.1285 60 C34 1.6712 3.4448 -2.5757 C.3 1 noname 0.0718 61 C35 8.3979 14.1429 6.7010 C.3 1 noname -0.0654 62 C36 9.1548 -11.8008 16.0151 C.3 1 noname -0.0654 63 C37 16.6644 -0.5583 -1.7656 C.2 1 noname 0.1422 64 C38 -0.3859 3.7279 -5.4930 C.2 1 noname 0.1369 65 C39 18.7462 -3.8525 2.0086 C.2 1 noname 0.1407 66 C40 15.9608 -1.9658 0.2830 C.3 1 noname 0.1155 67 C41 3.6026 4.2885 -8.7324 C.2 1 noname 0.0549 68 C42 4.0584 6.3785 -7.2970 C.3 1 noname -0.0301 69 C43 16.5816 -3.2530 0.8486 C.3 1 noname 0.0856 70 C44 0.1762 6.8845 -5.8486 C.2 1 noname 0.0391 71 C45 3.9821 1.7335 -8.6067 C.3 1 noname 0.0850 72 C46 14.4446 -2.1842 0.1449 C.3 1 noname 0.0916 73 C47 5.4599 1.5180 -8.5278 C.2 1 noname 0.0492 74 C48 5.7776 1.5345 -6.0029 C.3 1 noname 0.0880 75 C49 -0.1343 7.1459 -4.4268 C.3 1 noname 0.0095 76 C50 3.3287 0.6164 -9.4435 C.3 1 noname -0.0408 77 C51 6.6557 2.4133 -4.9980 C.3 1 noname -0.0206 78 C52 5.8782 2.7317 -3.6992 C.3 1 noname 0.0232 79 C53 5.2266 0.2349 -5.4492 C.2 1 noname 0.0413 80 C54 6.5234 3.4396 -2.5861 C.2 1 noname 0.0404 81 C55 8.3613 1.8059 -2.2111 C.3 1 noname 0.0849 82 C56 10.2083 -1.6379 0.2433 C.3 1 noname 0.0754 83 C57 9.8069 -0.5249 -0.7010 C.3 1 noname 0.0273 84 C58 7.7873 0.6057 -1.5115 C.2 1 noname 0.0465 85 C59 9.8243 2.2674 -2.0533 C.3 1 noname -0.0408 86 H1 12.4071 6.7816 1.1236 H 1 noname 0.0266 87 H2 13.8280 7.0173 2.0967 H 1 noname 0.0266 88 H3 11.0128 6.3872 3.1407 H 1 noname 0.0266 89 H4 12.4157 6.6019 4.1856 H 1 noname 0.0266 90 H5 12.8105 -6.9616 9.4688 H 1 noname 0.0266 91 H6 14.2740 -7.1181 10.3952 H 1 noname 0.0266 92 H7 13.6965 -8.4528 7.6938 H 1 noname 0.0266 93 H8 15.2028 -8.6663 8.5854 H 1 noname 0.0266 94 H9 12.1225 4.4697 1.9784 H 1 noname 0.0266 95 H10 13.5449 4.6437 3.0079 H 1 noname 0.0266 96 H11 11.2870 8.6996 2.2814 H 1 noname 0.0266 97 H12 12.7063 8.9407 3.3002 H 1 noname 0.0266 98 H13 12.3871 -9.4009 9.5949 H 1 noname 0.0266 99 H14 13.8707 -9.6410 10.5209 H 1 noname 0.0266 100 H15 14.1086 -6.0152 7.5489 H 1 noname 0.0266 101 H16 15.6084 -6.1820 8.4680 H 1 noname 0.0266 102 H17 13.5200 4.8688 -0.0334 H 1 noname 0.0266 103 H18 14.9556 5.0688 0.9702 H 1 noname 0.0266 104 H19 9.8961 8.2993 4.2973 H 1 noname 0.0266 105 H20 11.2993 8.5161 5.3436 H 1 noname 0.0266 106 H21 11.5068 -7.9166 11.3766 H 1 noname 0.0266 107 H22 13.0127 -8.1335 12.3005 H 1 noname 0.0266 108 H23 15.0186 -7.5201 5.7938 H 1 noname 0.0266 109 H24 16.5216 -7.7060 6.6942 H 1 noname 0.0266 110 H25 10.1658 10.6129 3.4419 H 1 noname 0.0266 111 H26 11.5849 10.8551 4.4611 H 1 noname 0.0266 112 H27 13.2508 2.5475 0.8118 H 1 noname 0.0266 113 H28 14.6770 2.7232 1.8329 H 1 noname 0.0266 114 H29 11.0809 -10.3566 11.4980 H 1 noname 0.0266 115 H30 12.5642 -10.5996 12.4226 H 1 noname 0.0266 116 H31 15.3960 -5.0857 5.6102 H 1 noname 0.0266 117 H32 16.8856 -5.2104 6.5587 H 1 noname 0.0266 118 H33 8.7759 10.2108 5.4585 H 1 noname 0.0266 119 H34 10.1796 10.4280 6.5040 H 1 noname 0.0266 120 H35 14.6181 2.9826 -1.2092 H 1 noname 0.0267 121 H36 16.0642 3.1936 -0.2199 H 1 noname 0.0267 122 H37 10.2024 -8.8729 13.2820 H 1 noname 0.0266 123 H38 11.6810 -9.0794 14.2217 H 1 noname 0.0266 124 H39 16.3868 -6.6122 3.9038 H 1 noname 0.0267 125 H40 17.8756 -6.7169 4.8292 H 1 noname 0.0267 126 H41 1.8888 3.1710 -7.1429 H 1 noname 0.0653 127 H42 9.0439 12.5255 4.6045 H 1 noname 0.0266 128 H43 10.4630 12.7676 5.6234 H 1 noname 0.0266 129 H44 14.4024 0.6468 -0.3645 H 1 noname 0.0272 130 H45 15.8520 0.8399 0.6100 H 1 noname 0.0272 131 H46 9.7735 -11.3135 13.4056 H 1 noname 0.0266 132 H47 11.2564 -11.5566 14.3295 H 1 noname 0.0266 133 H48 3.0852 1.8271 -5.4400 H 1 noname 0.0656 134 H49 16.6480 -4.1690 3.6695 H 1 noname 0.0272 135 H50 18.1240 -4.1982 4.6480 H 1 noname 0.0272 136 H51 1.2650 4.8670 -4.7602 H 1 noname 0.0576 137 H52 3.4552 3.5170 -3.6638 H 1 noname 0.0652 138 H53 7.6541 12.1228 6.6195 H 1 noname 0.0264 139 H54 9.0887 12.3372 7.6511 H 1 noname 0.0264 140 H55 8.8952 -9.8288 15.1879 H 1 noname 0.0264 141 H56 10.4014 -10.0465 16.1110 H 1 noname 0.0264 142 H57 15.7305 1.2154 -2.4247 H 1 noname 0.0372 143 H58 17.1361 1.4026 -1.4620 H 1 noname 0.0372 144 H59 17.7784 -5.7234 2.0377 H 1 noname 0.0372 145 H60 19.2291 -5.6138 3.0858 H 1 noname 0.0372 146 H61 5.0779 4.5533 -7.2576 H 1 noname 0.0698 147 H62 0.6467 3.3084 -2.9220 H 1 noname 0.0591 148 H63 1.8089 2.9588 -1.6098 H 1 noname 0.0591 149 H64 0.8239 5.8101 -7.3608 H 1 noname 0.1318 150 H65 7.7557 14.4249 7.5354 H 1 noname 0.0230 151 H66 7.9243 14.4343 5.7634 H 1 noname 0.0230 152 H67 9.3589 14.6486 6.7951 H 1 noname 0.0230 153 H68 8.6237 -11.5650 16.9373 H 1 noname 0.0230 154 H69 8.4679 -12.2683 15.3096 H 1 noname 0.0230 155 H70 9.9741 -12.4860 16.2328 H 1 noname 0.0230 156 H71 -0.5451 2.7855 -5.8558 H 1 noname 0.1060 157 H72 1.3181 0.9478 -5.9893 H 1 noname 0.2106 158 H73 16.1577 -1.1580 0.9886 H 1 noname 0.0659 159 H74 4.5809 6.7789 -8.1659 H 1 noname 0.0262 160 H75 3.0394 6.7649 -7.2759 H 1 noname 0.0262 161 H76 4.5802 6.6799 -6.3887 H 1 noname 0.0262 162 H77 15.9785 -3.6111 1.6830 H 1 noname 0.0601 163 H78 16.5527 -4.0531 0.1089 H 1 noname 0.0601 164 H79 2.4376 0.9447 -2.9378 H 1 noname 0.2106 165 H80 3.4939 1.6189 -7.6526 H 1 noname 0.0563 166 H81 3.2740 2.9221 -10.1036 H 1 noname 0.1319 167 H82 14.0130 -1.3745 -0.4434 H 1 noname 0.0605 168 H83 14.2341 -3.0937 -0.4178 H 1 noname 0.0605 169 H84 1.2817 5.1990 -1.7254 H 1 noname 0.2101 170 H85 4.9806 2.2468 -6.1198 H 1 noname 0.0566 171 H86 -1.1801 7.4378 -4.3310 H 1 noname 0.0324 172 H87 0.0459 6.2429 -3.8436 H 1 noname 0.0324 173 H88 0.5026 7.9499 -4.0577 H 1 noname 0.0324 174 H89 3.5913 -0.3540 -9.0222 H 1 noname 0.0251 175 H90 2.2456 0.7377 -9.4289 H 1 noname 0.0251 176 H91 3.6872 0.6753 -10.4712 H 1 noname 0.0251 177 H92 7.1520 1.1723 -7.5326 H 1 noname 0.1318 178 H93 6.9440 3.3442 -5.4863 H 1 noname 0.0292 179 H94 7.5709 1.8857 -4.7297 H 1 noname 0.0292 180 H95 4.9399 3.2269 -3.9495 H 1 noname 0.0361 181 H96 5.6627 1.7346 -3.3153 H 1 noname 0.0361 182 H97 8.3367 1.5210 -3.2568 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