@MOLECULE 87949193 194 199 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2554 4.9314 7.5588 Cl 1 noname -0.0846 2 O1 7.1415 8.5950 0.5724 O.2 1 noname -0.2884 3 O2 6.8579 12.7826 -0.6391 O.2 1 noname -0.2900 4 O3 5.3610 8.6320 5.4005 O.2 1 noname -0.2900 5 O4 5.7924 14.5583 -3.4554 O.2 1 noname -0.2924 6 O5 4.6561 5.1804 4.2783 O.2 1 noname -0.2900 7 O6 4.6442 3.0719 8.9286 O.2 1 noname -0.2899 8 O7 6.3784 7.6544 10.2379 O.2 1 noname -0.2893 9 O8 5.4839 9.9843 9.5075 O.3 1 noname -0.3941 10 O9 4.5294 -0.6013 1.4838 O.2 1 noname -0.2950 11 O10 2.3747 10.1528 12.2371 O.2 1 noname -0.2898 12 O11 7.5532 6.5105 15.8269 O.3 1 noname -0.2861 13 O12 2.4846 6.0832 14.4180 O.2 1 noname -0.2899 14 O13 -2.5157 4.7611 14.4684 O.2 1 noname -0.2899 15 O14 0.8391 2.7558 18.2719 O.2 1 noname -0.2972 16 N1 5.8958 10.5990 0.9451 N.3 1 noname -0.0560 17 N2 5.0584 8.4296 3.0397 N.3 1 noname -0.0664 18 N3 4.8786 12.5563 -1.6707 N.3 1 noname -0.0665 19 N4 3.3343 6.5873 5.7031 N.3 1 noname -0.0664 20 N5 11.2298 8.1186 2.9295 N.2 1 noname -0.2644 21 N6 3.6253 15.1387 -3.4531 N.3 1 noname -0.0852 22 N7 4.7972 5.1389 7.7071 N.3 1 noname -0.0663 23 N8 4.5466 6.1307 10.4485 N.3 1 noname -0.0654 24 N9 12.2164 6.1633 3.3937 N.3 1 noname -0.1342 25 N10 13.4646 7.9909 2.8935 N.3 1 noname -0.1342 26 N11 4.5544 0.9360 3.1176 N.3 1 noname -0.0743 27 N12 3.7552 8.1889 12.3273 N.3 1 noname -0.0648 28 N13 1.1255 8.0622 14.2929 N.3 1 noname -0.0660 29 N14 6.3281 -0.5316 2.8228 N.3 1 noname -0.0833 30 N15 -0.4295 5.6813 15.3470 N.3 1 noname -0.0660 31 N16 -0.7212 4.3064 17.8310 N.3 1 noname -0.0729 32 N17 1.9096 9.3024 18.5895 N.2 1 noname -0.2528 33 C1 5.8577 10.6604 -0.5172 C.3 1 noname 0.0907 34 C2 4.5292 10.0222 -0.9468 C.3 1 noname -0.0274 35 C3 3.5315 10.3438 0.1617 C.3 1 noname -0.0379 36 C4 4.4733 10.8164 1.2768 C.3 1 noname 0.0067 37 C5 6.5356 9.3295 1.3822 C.2 1 noname 0.0541 38 C6 6.4228 8.9573 2.8646 C.3 1 noname 0.0881 39 C7 5.8888 12.0554 -0.9467 C.2 1 noname 0.0493 40 C8 7.5320 7.9131 3.0946 C.3 1 noname -0.0271 41 C9 8.8994 8.5675 2.8873 C.3 1 noname -0.0314 42 C10 3.3013 7.5736 4.6100 C.3 1 noname 0.0880 43 C11 4.5470 13.9229 -1.5674 C.3 1 noname 0.0847 44 C12 4.6582 8.2564 4.4375 C.2 1 noname 0.0493 45 C13 2.3800 8.7187 5.0112 C.3 1 noname -0.0265 46 C14 10.0010 7.5305 3.1158 C.3 1 noname 0.0419 47 C15 0.9718 8.1759 5.2632 C.3 1 noname -0.0451 48 C16 3.1023 14.0619 -1.0833 C.3 1 noname -0.0408 49 C17 4.6852 14.5573 -2.8751 C.2 1 noname 0.0412 50 C18 4.1238 5.3857 5.3905 C.2 1 noname 0.0493 51 C19 0.0465 9.3258 5.6661 C.3 1 noname -0.0627 52 C20 0.4426 7.5187 3.9868 C.3 1 noname -0.0627 53 C21 4.2247 4.4247 6.5534 C.3 1 noname 0.0878 54 C22 5.0905 3.2919 5.9716 C.3 1 noname -0.0276 55 C23 4.3638 2.6516 4.7872 C.3 1 noname -0.0381 56 C24 12.2938 7.4306 3.0709 C.2 1 noname -0.1445 57 C25 4.9372 4.2867 8.8986 C.2 1 noname 0.0495 58 C26 5.2240 1.5261 4.2091 C.3 1 noname 0.0040 59 C27 5.4734 5.0503 10.0727 C.3 1 noname 0.0918 60 C28 5.5618 4.0180 11.2050 C.3 1 noname -0.0035 61 C29 6.1087 4.6200 12.4145 C.2 1 noname -0.0660 62 C30 5.1786 7.4475 10.5214 C.2 1 noname 0.0505 63 C31 4.2281 8.5326 10.9757 C.3 1 noname 0.1109 64 C32 5.1230 -0.0782 2.4515 C.2 1 noname -0.0444 65 C33 7.4325 5.1853 12.3932 C.2 1 noname -0.0475 66 C34 5.2734 4.6710 13.5807 C.2 1 noname -0.0475 67 C35 5.1113 9.7874 10.8635 C.3 1 noname 0.0675 68 C36 2.3782 8.8402 14.3026 C.3 1 noname 0.0918 69 C37 2.7976 9.1646 12.8752 C.2 1 noname 0.0500 70 C38 2.0747 10.1976 14.9587 C.3 1 noname -0.0019 71 C39 7.9251 5.8444 13.5584 C.2 1 noname -0.0312 72 C40 5.7742 5.3158 14.7556 C.2 1 noname -0.0312 73 C41 0.0693 5.8602 13.9949 C.3 1 noname 0.0918 74 C42 7.0876 5.8941 14.7198 C.2 1 noname -0.0019 75 C43 1.3674 6.6202 14.2567 C.2 1 noname 0.0495 76 C44 0.4674 4.5608 13.2435 C.3 1 noname -0.0035 77 C45 -1.9214 4.7934 16.9367 C.3 1 noname 0.0917 78 C46 1.6010 10.0491 16.3361 C.2 1 noname -0.0191 79 C47 -1.7378 5.0410 15.4059 C.2 1 noname 0.0495 80 C48 -3.2801 3.9906 16.8973 C.3 1 noname -0.0034 81 C49 0.9018 4.7072 11.8388 C.2 1 noname -0.0499 82 C50 -3.7324 3.7835 18.2610 C.2 1 noname -0.0488 83 C51 0.2694 10.4366 16.6692 C.2 1 noname -0.0364 84 C52 2.4472 9.4752 17.3381 C.2 1 noname 0.0021 85 C53 0.9383 5.9828 11.1564 C.2 1 noname -0.0461 86 C54 1.3053 3.5077 11.1714 C.2 1 noname -0.0461 87 C55 -3.2091 2.6923 18.9986 C.2 1 noname -0.0422 88 C56 -4.6545 4.7256 18.7882 C.2 1 noname -0.0514 89 C57 -3.6347 2.5698 20.3456 C.2 1 noname -0.0394 90 C58 -4.5851 3.5377 20.8869 C.2 1 noname -0.0404 91 C59 -0.2581 10.2547 17.9772 C.2 1 noname -0.0254 92 C60 -5.0967 4.6156 20.1285 C.2 1 noname -0.0459 93 C61 -0.1141 3.1426 17.5616 C.2 1 noname 0.0390 94 C62 1.3743 6.0722 9.8130 C.2 1 noname -0.0257 95 C63 1.7382 3.5759 9.8133 C.2 1 noname -0.0257 96 C64 1.7559 4.8567 9.1685 C.2 1 noname -0.0126 97 C65 0.6244 9.6605 18.9302 C.2 1 noname -0.0028 98 C66 -3.1324 1.5031 21.1332 C.2 1 noname -0.0474 99 C67 -5.0462 3.4029 22.2330 C.2 1 noname -0.0476 100 C68 -0.5659 2.3263 16.4386 C.3 1 noname 0.0095 101 C69 -3.6067 1.3933 22.4750 C.2 1 noname -0.0569 102 C70 -4.5465 2.3216 23.0086 C.2 1 noname -0.0570 103 H1 6.6967 10.1352 -0.9736 H 1 noname 0.0568 104 H2 4.1937 10.4747 -1.8800 H 1 noname 0.0288 105 H3 4.6589 8.9414 -1.0013 H 1 noname 0.0288 106 H4 2.8949 11.1714 -0.1512 H 1 noname 0.0280 107 H5 2.9572 9.4521 0.4130 H 1 noname 0.0280 108 H6 4.2320 10.2933 2.2022 H 1 noname 0.0436 109 H7 4.3422 11.8907 1.4060 H 1 noname 0.0436 110 H8 6.5993 9.8576 3.4648 H 1 noname 0.0566 111 H9 7.4110 7.0926 2.3873 H 1 noname 0.0288 112 H10 7.4637 7.5286 4.1123 H 1 noname 0.0288 113 H11 4.4760 8.2156 2.2941 H 1 noname 0.1318 114 H12 4.3754 11.9787 -2.2658 H 1 noname 0.1318 115 H13 8.9677 8.9519 1.8697 H 1 noname 0.0286 116 H14 9.0205 9.3880 3.5946 H 1 noname 0.0286 117 H15 2.9332 7.1209 3.6846 H 1 noname 0.0566 118 H16 5.2166 14.4065 -0.8563 H 1 noname 0.0563 119 H17 2.3469 9.4564 4.2095 H 1 noname 0.0290 120 H18 2.7570 9.1868 5.9205 H 1 noname 0.0290 121 H19 9.8799 6.7100 2.4085 H 1 noname 0.0515 122 H20 9.9327 7.1461 4.1334 H 1 noname 0.0515 123 H21 1.0049 7.4381 6.0648 H 1 noname 0.0298 124 H22 2.8784 6.7175 6.5493 H 1 noname 0.1318 125 H23 2.8459 15.1184 -1.0035 H 1 noname 0.0251 126 H24 2.4326 13.5783 -1.7944 H 1 noname 0.0251 127 H25 2.9990 13.5883 -0.1070 H 1 noname 0.0251 128 H26 -0.5605 7.1320 4.1663 H 1 noname 0.0233 129 H27 0.4096 8.2565 3.1851 H 1 noname 0.0233 130 H28 1.1018 6.6995 3.6997 H 1 noname 0.0233 131 H29 -0.9566 8.9391 5.8456 H 1 noname 0.0233 132 H30 0.0135 10.0636 4.8644 H 1 noname 0.0233 133 H31 0.4235 9.7940 6.5754 H 1 noname 0.0233 134 H32 3.2114 4.0790 6.7510 H 1 noname 0.0566 135 H33 5.2674 2.5388 6.7395 H 1 noname 0.0288 136 H34 6.0440 3.6993 5.6357 H 1 noname 0.0288 137 H35 2.7662 15.1380 -3.0028 H 1 noname 0.1271 138 H36 3.7172 15.5602 -4.3219 H 1 noname 0.1271 139 H37 5.0551 6.0737 7.6839 H 1 noname 0.1318 140 H38 3.4102 2.2442 5.1231 H 1 noname 0.0280 141 H39 4.1869 3.4047 4.0193 H 1 noname 0.0280 142 H40 6.4746 5.3644 9.7751 H 1 noname 0.0569 143 H41 5.4009 0.7730 4.9770 H 1 noname 0.0433 144 H42 6.1776 1.9335 3.8732 H 1 noname 0.0433 145 H43 4.5681 3.6216 11.4137 H 1 noname 0.0337 146 H44 6.2536 3.2546 10.8488 H 1 noname 0.0337 147 H45 3.6054 5.9830 10.6307 H 1 noname 0.1319 148 H46 14.1630 7.3335 3.0383 H 1 noname 0.1267 149 H47 13.1098 5.7914 3.4603 H 1 noname 0.1267 150 H48 11.7175 5.6861 2.7123 H 1 noname 0.1267 151 H49 13.5254 8.3330 1.9878 H 1 noname 0.1267 152 H50 3.6820 1.2642 2.8488 H 1 noname 0.1323 153 H51 3.4075 8.5765 10.2601 H 1 noname 0.0590 154 H52 8.0106 5.1155 11.5558 H 1 noname 0.0626 155 H53 4.3417 4.2561 13.5719 H 1 noname 0.0626 156 H54 4.0455 7.3985 12.8089 H 1 noname 0.1319 157 H55 4.5554 10.6558 11.2173 H 1 noname 0.0585 158 H56 6.0067 9.6570 11.4711 H 1 noname 0.0585 159 H57 3.2054 8.3639 14.8521 H 1 noname 0.0569 160 H58 1.3234 10.7253 14.3710 H 1 noname 0.0337 161 H59 3.0258 10.7299 14.9619 H 1 noname 0.0337 162 H60 -0.6467 6.4422 13.3953 H 1 noname 0.0569 163 H61 8.8519 6.2704 13.5646 H 1 noname 0.0650 164 H62 5.2085 5.3637 15.6030 H 1 noname 0.0650 165 H63 0.2416 8.4614 14.3088 H 1 noname 0.1319 166 H64 -0.3521 3.8442 13.2976 H 1 noname 0.0337 167 H65 1.2452 4.0335 13.7958 H 1 noname 0.0337 168 H66 6.7888 -0.1256 3.5737 H 1 noname 0.1285 169 H67 6.7398 -1.2657 2.3406 H 1 noname 0.1285 170 H68 -2.1573 5.7950 17.3269 H 1 noname 0.0569 171 H69 0.0610 5.9610 16.1357 H 1 noname 0.1319 172 H70 -4.0267 4.5665 16.3504 H 1 noname 0.0337 173 H71 -3.0470 3.0183 16.4633 H 1 noname 0.0337 174 H72 6.0464 10.7836 9.4360 H 1 noname 0.2101 175 H73 -0.4210 4.8487 18.5771 H 1 noname 0.1318 176 H74 -0.3203 10.8555 15.9500 H 1 noname 0.0626 177 H75 3.4091 9.2062 17.1311 H 1 noname 0.0842 178 H76 6.8767 6.4659 16.5345 H 1 noname 0.2181 179 H77 0.6464 6.8269 11.6491 H 1 noname 0.0626 180 H78 1.2838 2.6133 11.6611 H 1 noname 0.0626 181 H79 -2.5580 2.0274 18.5809 H 1 noname 0.0632 182 H80 -4.9995 5.4837 18.1995 H 1 noname 0.0625 183 H81 -1.2093 10.5317 18.2201 H 1 noname 0.0638 184 H82 -5.7548 5.2840 20.5291 H 1 noname 0.0629 185 H83 1.4143 6.9674 9.3258 H 1 noname 0.0638 186 H84 2.0278 2.7349 9.3139 H 1 noname 0.0638 187 H85 0.2961 9.4983 19.8822 H 1 noname 0.0839 188 H86 -2.4571 0.8388 20.7550 H 1 noname 0.0629 189 H87 -5.7155 4.0646 22.6264 H 1 noname 0.0629 190 H88 -0.8887 1.3517 16.8046 H 1 noname 0.0324 191 H89 -1.3995 2.8221 15.9413 H 1 noname 0.0324 192 H90 0.2533 2.1958 15.7316 H 1 noname 0.0324 193 H91 -3.2655 0.6339 23.0644 H 1 noname 0.0622 194 H92 -4.8684 2.2077 23.9698 H 1 noname 0.0622 @BOND 1 1 96 1 2 2 37 2 3 3 39 2 4 4 44 2 5 5 49 2 6 6 50 2 7 7 57 2 8 8 62 2 9 9 67 1 10 9 174 1 11 10 64 2 12 11 69 2 13 12 74 1 14 12 178 1 15 13 75 2 16 14 79 2 17 15 93 2 18 16 33 1 19 16 36 1 20 16 37 1 21 38 17 1 22 17 44 1 23 17 113 1 24 18 39 1 25 43 18 1 26 18 114 1 27 42 19 1 28 19 50 1 29 19 124 1 30 20 46 1 31 20 56 2 32 21 49 1 33 21 137 1 34 21 138 1 35 53 22 1 36 22 57 1 37 22 139 1 38 59 23 1 39 23 62 1 40 23 147 1 41 24 56 1 42 24 149 1 43 24 150 1 44 25 56 1 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