@MOLECULE 70691416 256 259 1 SMALL USER_CHARGES @ATOM 1 S1 -2.8652 0.4554 5.0980 S.3 1 noname -0.0918 2 S2 -2.3438 4.5567 6.0341 S.3 1 noname -0.0918 3 S3 -2.9442 -1.5810 5.6296 S.3 1 noname -0.0918 4 S4 -2.6974 3.2442 7.6368 S.3 1 noname -0.0918 5 O1 -0.2396 0.7119 2.1963 O.2 1 noname -0.2899 6 O2 -0.3113 5.3062 2.6978 O.2 1 noname -0.2897 7 O3 -3.6240 3.6857 1.5557 O.2 1 noname -0.2897 8 O4 -3.1064 -6.1265 7.6349 O.2 1 noname -0.2900 9 O5 0.7074 8.6207 5.5605 O.2 1 noname -0.2899 10 O6 -5.9940 5.1383 5.0415 O.2 1 noname -0.2901 11 O7 -2.2660 7.3507 7.8293 O.2 1 noname -0.2900 12 O8 -2.9216 -1.6218 10.2552 O.2 1 noname -0.2897 13 O9 -6.0917 0.1427 10.0651 O.2 1 noname -0.2899 14 O10 -7.2418 3.5401 8.8880 O.2 1 noname -0.2897 15 O11 -5.0909 4.8596 13.3245 O.2 1 noname -0.2902 16 O12 -4.1075 7.4943 9.9258 O.2 1 noname -0.2911 17 O13 -3.9575 -7.1710 11.9516 O.2 1 noname -0.2911 18 O14 -9.1512 1.0302 4.7249 O.2 1 noname -0.2911 19 O15 -7.0285 -6.1645 4.4609 O.3 1 noname -0.2861 20 O16 -9.8933 4.3690 7.1976 O.2 1 noname -0.2924 21 O17 -7.3430 -3.5630 10.7813 O.2 1 noname -0.2913 22 O18 -5.7950 0.3091 13.7787 O.2 1 noname -0.2904 23 N1 0.5045 3.6858 4.0904 N.3 1 noname -0.0659 24 N2 -1.6803 2.2920 2.9224 N.3 1 noname -0.0657 25 N3 -5.0609 2.7048 3.0174 N.3 1 noname -0.0659 26 N4 -0.7810 7.0282 4.8499 N.3 1 noname -0.0657 27 N5 -2.8072 -3.9262 7.7520 N.3 1 noname -0.0658 28 N6 -1.4596 9.3614 7.2368 N.3 1 noname -0.0661 29 N7 -2.6340 -6.4676 10.3577 N.3 1 noname -0.0674 30 N8 -4.6924 -1.9484 9.0242 N.3 1 noname -0.0659 31 N9 -5.1738 1.3109 8.3525 N.3 1 noname -0.0657 32 N10 -6.4345 3.0909 10.9670 N.3 1 noname -0.0661 33 N11 -1.8953 7.5505 10.4453 N.3 1 noname -0.0674 34 N12 -6.7057 3.0830 5.4948 N.3 1 noname -0.0683 35 N13 -4.5909 5.2053 11.1465 N.3 1 noname -0.0684 36 N14 1.9388 9.9660 13.1105 N.3 1 noname -0.1252 37 N15 -11.1647 2.7971 13.7389 N.3 1 noname -0.1252 38 N16 -8.8785 1.7513 6.8691 N.3 1 noname -0.0674 39 N17 -5.3433 -4.5290 10.9610 N.3 1 noname -0.0695 40 N18 3.0715 10.7936 14.8744 N.3 1 noname -0.1344 41 N19 -11.3330 -2.8431 7.8737 N.3 1 noname -0.1252 42 N20 -10.9103 3.5453 9.0153 N.3 1 noname -0.0852 43 N21 -6.1684 -1.6163 12.7671 N.3 1 noname -0.0686 44 N22 -13.2951 2.3777 14.3506 N.3 1 noname -0.1344 45 N23 4.1256 10.6806 12.9343 N.2 1 noname -0.2746 46 N24 -11.8650 2.9822 15.9269 N.2 1 noname -0.2746 47 N25 -4.0796 -1.1777 15.5438 N.3 1 noname -0.3203 48 N26 -7.1691 -2.1798 19.7494 N.3 1 noname -0.1252 49 N27 -11.7680 -5.0466 8.0773 N.3 1 noname -0.1344 50 N28 -12.3787 -3.6303 9.7290 N.2 1 noname -0.2746 51 N29 -7.8229 -2.4746 21.8581 N.3 1 noname -0.1344 52 N30 -9.0216 -1.0925 20.5678 N.2 1 noname -0.2746 53 C1 0.7770 2.5724 3.2384 C.3 1 noname 0.0901 54 C2 1.7796 1.6697 4.0579 C.3 1 noname -0.0227 55 C3 -2.8818 1.6528 2.4658 C.3 1 noname 0.0976 56 C4 -0.4167 1.8124 2.7732 C.2 1 noname 0.0497 57 C5 -6.0323 3.7514 3.1391 C.3 1 noname 0.0900 58 C6 -0.5191 -6.1392 9.2943 C.3 1 noname -0.0265 59 C7 -1.9160 -5.5174 9.5636 C.3 1 noname 0.0880 60 C8 -0.0201 5.8249 5.0477 C.3 1 noname 0.0976 61 C9 -7.4021 3.4268 2.3737 C.3 1 noname -0.0227 62 C10 0.3859 -6.3671 10.5604 C.3 1 noname -0.0451 63 C11 3.1206 2.4197 4.3342 C.3 1 noname -0.0608 64 C12 1.1711 1.0855 5.3821 C.3 1 noname -0.0608 65 C13 0.0311 4.9338 3.8467 C.2 1 noname 0.0498 66 C14 -1.6015 9.1236 5.8214 C.3 1 noname 0.0918 67 C15 -3.8880 2.7375 2.3365 C.2 1 noname 0.0498 68 C16 -2.3402 -2.6400 8.2128 C.3 1 noname 0.0976 69 C17 -1.5562 8.7051 9.6535 C.3 1 noname 0.0878 70 C18 -3.2559 0.3852 3.3178 C.3 1 noname 0.0280 71 C19 -5.4882 -1.1271 8.1658 C.3 1 noname 0.0918 72 C20 -2.6287 -5.1777 8.2991 C.2 1 noname 0.0495 73 C21 -0.6275 5.1073 6.3045 C.3 1 noname 0.0280 74 C22 -0.0902 9.1218 9.9796 C.3 1 noname -0.0276 75 C23 -1.8042 10.4647 5.0616 C.3 1 noname -0.0035 76 C24 -0.4775 8.2667 5.3513 C.2 1 noname 0.0497 77 C25 -6.7649 4.2826 11.6824 C.3 1 noname 0.0878 78 C26 -5.0591 2.5615 9.0317 C.3 1 noname 0.0976 79 C27 -7.0668 3.2664 0.8231 C.3 1 noname -0.0608 80 C28 -8.3593 4.6967 2.5232 C.3 1 noname -0.0608 81 C29 -6.2454 3.9934 4.5895 C.2 1 noname 0.0486 82 C30 -1.7612 8.4392 8.1970 C.2 1 noname 0.0494 83 C31 1.7037 -7.0778 10.1315 C.3 1 noname -0.0627 84 C32 0.7186 -5.0457 11.3233 C.3 1 noname -0.0627 85 C33 -1.8238 -1.7274 7.0554 C.3 1 noname 0.0280 86 C34 -7.6831 4.0272 12.8931 C.3 1 noname -0.0276 87 C35 -3.3321 -2.0079 9.1358 C.2 1 noname 0.0498 88 C36 -6.9316 -1.6559 7.9014 C.3 1 noname -0.0035 89 C37 0.1701 9.4928 11.4677 C.3 1 noname -0.0382 90 C38 -5.6066 0.1512 8.9074 C.2 1 noname 0.0497 91 C39 -4.4179 3.6279 8.0867 C.3 1 noname 0.0280 92 C40 -6.3440 3.0464 9.6106 C.2 1 noname 0.0497 93 C41 -9.1269 3.5746 12.5786 C.3 1 noname -0.0382 94 C42 -3.0292 11.1861 5.5373 C.2 1 noname -0.0541 95 C43 -5.4404 4.8106 12.1195 C.2 1 noname 0.0485 96 C44 1.6657 9.7964 11.7190 C.3 1 noname 0.0024 97 C45 -7.0117 -2.8486 7.0113 C.2 1 noname -0.0660 98 C46 -3.1275 6.9810 10.5215 C.2 1 noname 0.0477 99 C47 -3.5783 -6.1887 11.2726 C.2 1 noname 0.0477 100 C48 -3.2733 5.7292 11.2851 C.3 1 noname 0.0766 101 C49 -9.8860 3.3959 13.9151 C.3 1 noname 0.0024 102 C50 -6.9723 1.6736 5.3401 C.3 1 noname 0.0766 103 C51 -4.3168 10.5980 5.4284 C.2 1 noname -0.0567 104 C52 -2.9339 12.4630 6.1395 C.2 1 noname -0.0567 105 C53 -4.0905 -4.8432 11.5953 C.3 1 noname 0.0766 106 C54 -6.6983 -4.1431 7.4951 C.2 1 noname -0.0475 107 C55 -7.4262 -2.7227 5.6606 C.2 1 noname -0.0475 108 C56 -10.2518 2.0336 7.1687 C.3 1 noname 0.0876 109 C57 -8.3953 1.4431 5.6363 C.2 1 noname 0.0477 110 C58 -10.8319 0.8943 8.0221 C.3 1 noname -0.0276 111 C59 -5.4563 11.2375 5.9526 C.2 1 noname -0.0604 112 C60 -4.0745 13.1136 6.6476 C.2 1 noname -0.0604 113 C61 -6.6997 -5.2648 6.6416 C.2 1 noname -0.0312 114 C62 -7.4514 -3.8453 4.8061 C.2 1 noname -0.0312 115 C63 -5.3348 12.4959 6.5666 C.2 1 noname -0.0616 116 C64 -10.7325 -0.4872 7.3275 C.3 1 noname -0.0382 117 C65 -7.0579 -5.1025 5.2939 C.2 1 noname -0.0019 118 C66 3.0607 10.4691 13.6096 C.2 1 noname -0.1456 119 C67 -10.3377 3.3689 7.8073 C.2 1 noname 0.0413 120 C68 -11.3514 -1.4853 8.3042 C.3 1 noname 0.0024 121 C69 -12.0834 2.7197 14.6938 C.2 1 noname -0.1456 122 C70 -6.3004 -3.7004 11.4478 C.2 1 noname 0.0469 123 C71 -6.1780 -3.0287 12.7472 C.3 1 noname 0.0766 124 C72 -5.4369 -1.5781 15.1788 C.3 1 noname 0.0789 125 C73 -6.4159 -1.2850 16.3060 C.3 1 noname -0.0282 126 C74 -5.8403 -0.9337 13.8962 C.2 1 noname 0.0482 127 C75 -6.1425 -2.1141 17.5648 C.3 1 noname -0.0382 128 C76 -11.8373 -3.8417 8.5850 C.2 1 noname -0.1456 129 C77 -7.2530 -1.6337 18.4544 C.3 1 noname 0.0024 130 C78 -8.0266 -1.8926 20.7080 C.2 1 noname -0.1456 131 H1 1.2625 2.9490 2.3315 H 1 noname 0.0569 132 H2 2.0460 0.8156 3.4281 H 1 noname 0.0318 133 H3 -2.7203 1.3009 1.4403 H 1 noname 0.0575 134 H4 -5.6177 4.6650 2.7122 H 1 noname 0.0569 135 H5 0.7189 3.5284 5.0167 H 1 noname 0.1319 136 H6 -0.6815 -7.1007 8.7910 H 1 noname 0.0290 137 H7 0.0131 -5.4941 8.5886 H 1 noname 0.0290 138 H8 -1.7530 -4.5950 10.1113 H 1 noname 0.0566 139 H9 1.0160 6.0770 5.2998 H 1 noname 0.0575 140 H10 -7.9279 2.4510 2.7874 H 1 noname 0.0318 141 H11 -0.1342 -7.0394 11.2547 H 1 noname 0.0298 142 H12 -1.7842 3.1479 3.3670 H 1 noname 0.1319 143 H13 3.8356 1.7675 4.8354 H 1 noname 0.0234 144 H14 2.9606 3.2921 4.9684 H 1 noname 0.0234 145 H15 3.5755 2.7591 3.4008 H 1 noname 0.0234 146 H16 1.8786 0.4148 5.8720 H 1 noname 0.0234 147 H17 0.2658 0.5107 5.1820 H 1 noname 0.0234 148 H18 0.9141 1.8719 6.0940 H 1 noname 0.0234 149 H19 -2.5186 8.5471 5.6711 H 1 noname 0.0569 150 H20 -1.4334 -2.8063 8.8055 H 1 noname 0.0575 151 H21 -5.2382 1.8916 3.4957 H 1 noname 0.1319 152 H22 -2.2094 9.5354 9.9361 H 1 noname 0.0566 153 H23 -4.3154 0.1366 3.2349 H 1 noname 0.0410 154 H24 -2.7113 -0.4711 2.9139 H 1 noname 0.0410 155 H25 -5.0008 -0.9607 7.2119 H 1 noname 0.0569 156 H26 -1.6604 6.9195 4.4559 H 1 noname 0.1319 157 H27 -0.0474 4.2292 6.5842 H 1 noname 0.0410 158 H28 -0.5796 5.7728 7.1639 H 1 noname 0.0410 159 H29 0.5801 8.3017 9.7094 H 1 noname 0.0288 160 H30 0.1805 9.9913 9.3733 H 1 noname 0.0288 161 H31 -1.9121 10.2689 3.9923 H 1 noname 0.0337 162 H32 -0.9052 11.0775 5.1848 H 1 noname 0.0337 163 H33 -7.2428 5.0321 11.0401 H 1 noname 0.0566 164 H34 -4.3538 2.3942 9.8537 H 1 noname 0.0575 165 H35 -3.3065 -3.9101 6.9222 H 1 noname 0.1319 166 H36 -1.1146 10.2250 7.5187 H 1 noname 0.1319 167 H37 -7.9789 3.0689 0.2628 H 1 noname 0.0234 168 H38 -9.2947 4.5288 1.9941 H 1 noname 0.0234 169 H39 -8.6133 4.8848 3.5676 H 1 noname 0.0234 170 H40 -7.8909 5.5897 2.1262 H 1 noname 0.0234 171 H41 -6.3956 2.4234 0.6525 H 1 noname 0.0234 172 H42 -6.6006 4.1597 0.4248 H 1 noname 0.0234 173 H43 2.3440 -7.2674 10.9936 H 1 noname 0.0233 174 H44 1.5001 -8.0373 9.6509 H 1 noname 0.0233 175 H45 2.2540 -6.4536 9.4265 H 1 noname 0.0233 176 H46 1.3886 -5.2376 12.1636 H 1 noname 0.0233 177 H47 -0.1714 -4.5630 11.7334 H 1 noname 0.0233 178 H48 1.2062 -4.3455 10.6450 H 1 noname 0.0233 179 H49 -1.5871 -0.7328 7.4402 H 1 noname 0.0410 180 H50 -0.8912 -2.1425 6.6623 H 1 noname 0.0410 181 H51 -7.2118 3.2700 13.5236 H 1 noname 0.0288 182 H52 -7.7310 4.9639 13.4589 H 1 noname 0.0288 183 H53 -2.3887 -7.4063 10.2699 H 1 noname 0.1318 184 H54 -7.4493 -1.8746 8.8351 H 1 noname 0.0337 185 H55 -7.4945 -0.8396 7.4488 H 1 noname 0.0337 186 H56 -0.1192 8.6660 12.1176 H 1 noname 0.0280 187 H57 -0.4399 10.3603 11.7360 H 1 noname 0.0280 188 H58 -5.1748 -2.2868 9.7879 H 1 noname 0.1319 189 H59 -4.8713 1.2786 7.4332 H 1 noname 0.1319 190 H60 -4.9871 3.6776 7.1721 H 1 noname 0.0410 191 H61 -4.4349 4.6309 8.5100 H 1 noname 0.0410 192 H62 -6.0346 2.3682 11.4798 H 1 noname 0.1318 193 H63 -1.1812 7.1145 10.9381 H 1 noname 0.1318 194 H64 -9.1159 2.6291 12.0347 H 1 noname 0.0280 195 H65 -9.6239 4.3190 11.9506 H 1 noname 0.0280 196 H66 2.2682 8.9700 11.3285 H 1 noname 0.0432 197 H67 1.9342 10.7015 11.1697 H 1 noname 0.0432 198 H68 -6.8680 3.4573 6.3773 H 1 noname 0.1316 199 H69 -2.9963 5.9280 12.3220 H 1 noname 0.0529 200 H70 -2.5899 4.9747 10.8864 H 1 noname 0.0529 201 H71 -9.2928 2.7699 14.5908 H 1 noname 0.0432 202 H72 -10.0013 4.3759 14.3868 H 1 noname 0.0432 203 H73 -4.9248 5.1208 10.2435 H 1 noname 0.1316 204 H74 -6.7590 1.2745 4.3504 H 1 noname 0.0529 205 H75 -6.3395 1.1135 6.0222 H 1 noname 0.0529 206 H76 -4.4363 9.6887 4.9760 H 1 noname 0.0625 207 H77 -2.0284 12.9288 6.2194 H 1 noname 0.0625 208 H78 -4.1093 -4.9161 12.6803 H 1 noname 0.0529 209 H79 -3.3955 -4.0339 11.3778 H 1 noname 0.0529 210 H80 -6.4724 -4.2939 8.4747 H 1 noname 0.0626 211 H81 -7.7150 -1.8151 5.2809 H 1 noname 0.0626 212 H82 1.2680 9.6584 13.7438 H 1 noname 0.1306 213 H83 -10.8679 2.0897 6.2666 H 1 noname 0.0566 214 H84 -11.3652 2.3906 12.8790 H 1 noname 0.1306 215 H85 -11.8888 1.1139 8.2122 H 1 noname 0.0288 216 H86 -10.3168 0.8644 8.9901 H 1 noname 0.0288 217 H87 -6.3735 10.7873 5.8909 H 1 noname 0.0622 218 H88 -3.9862 14.0352 7.0816 H 1 noname 0.0622 219 H89 -8.2373 1.8260 7.5934 H 1 noname 0.1318 220 H90 -6.4463 -6.1938 6.9995 H 1 noname 0.0650 221 H91 -7.7534 -3.7475 3.8311 H 1 noname 0.0650 222 H92 -6.1605 12.9609 6.9525 H 1 noname 0.0622 223 H93 -5.5114 -4.8944 10.0824 H 1 noname 0.1315 224 H94 -11.2575 -0.4803 6.3684 H 1 noname 0.0280 225 H95 -9.6982 -0.7643 7.1516 H 1 noname 0.0280 226 H96 -12.3887 -1.1683 8.4664 H 1 noname 0.0432 227 H97 -10.7924 -1.4058 9.2470 H 1 noname 0.0432 228 H98 -6.9229 -3.4689 13.4174 H 1 noname 0.0529 229 H99 -5.2058 -3.2304 13.1399 H 1 noname 0.0529 230 H100 2.2044 10.6018 15.2648 H 1 noname 0.1267 231 H101 3.7539 10.2800 15.3342 H 1 noname 0.1267 232 H102 -11.6602 -2.8979 6.9622 H 1 noname 0.1306 233 H103 -6.7385 -6.9595 4.9552 H 1 noname 0.2181 234 H104 -11.2682 2.7748 9.4837 H 1 noname 0.1271 235 H105 -10.9796 4.4246 9.4151 H 1 noname 0.1271 236 H106 -5.4128 -2.6561 15.1134 H 1 noname 0.0559 237 H107 -6.3077 -1.1390 11.9423 H 1 noname 0.1316 238 H108 -13.3295 2.2262 13.3932 H 1 noname 0.1267 239 H109 -13.5456 1.5643 14.8159 H 1 noname 0.1267 240 H110 4.8794 11.0864 13.3260 H 1 noname 0.1898 241 H111 -7.4330 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129 246 1 259 129 247 1 @SUBSTRUCTURE 1 noname 1