@MOLECULE 101826979 210 216 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.1796 25.4720 6.6826 Cl 1 noname -0.1229 2 S1 3.5581 9.7048 -0.6370 S.3 1 noname -0.1588 3 S2 0.9728 6.7002 2.8684 S.3 1 noname -0.1442 4 O1 -2.7337 9.5166 -12.3178 O.3 1 noname -0.3384 5 O2 -1.4660 7.9937 -9.8211 O.3 1 noname -0.3413 6 O3 -4.3936 8.5908 -13.6655 O.3 1 noname -0.3413 7 O4 -0.2852 8.5354 -11.7908 O.3 1 noname -0.3382 8 O5 -4.2362 10.9670 -10.4169 O.3 1 noname -0.3873 9 O6 -2.8153 10.3337 -7.4716 O.3 1 noname -0.3874 10 O7 -5.4400 6.0098 -12.5851 O.3 1 noname -0.1959 11 O8 -3.6531 6.5299 -10.8219 O.3 1 noname -0.3849 12 O9 -2.6178 5.6598 -14.8736 O.3 1 noname -0.3874 13 O10 -0.3744 8.4189 -7.2085 O.3 1 noname -0.3934 14 O11 -4.7814 9.3991 -16.3813 O.3 1 noname -0.3934 15 O12 3.7515 7.3937 -11.6851 O.2 1 noname -0.2895 16 O13 -7.4501 5.0389 -12.2626 O.2 1 noname -0.2544 17 O14 1.4923 5.5937 -8.1781 O.3 1 noname -0.3906 18 O15 4.3248 10.4676 -10.3231 O.2 1 noname -0.2841 19 O16 3.3726 3.2754 -6.3882 O.2 1 noname -0.2942 20 O17 7.6892 4.6153 -6.5165 O.3 1 noname -0.3911 21 O18 3.7146 6.6555 -5.4413 O.2 1 noname -0.2899 22 O19 10.1465 12.4731 -8.4433 O.2 1 noname -0.2979 23 O20 7.3819 17.6480 -8.7474 O.2 1 noname -0.2921 24 O21 -0.8080 9.2150 6.1125 O.2 1 noname -0.2843 25 N1 3.1177 9.8525 -12.1154 N.3 1 noname -0.0579 26 N2 -0.4638 10.7904 -13.9568 N.3 1 noname -0.0412 27 N3 1.7612 6.8197 -10.8080 N.3 1 noname -0.0699 28 N4 -6.2790 18.8331 4.9249 N.2 1 noname -0.2714 29 N5 -7.9432 19.1701 6.3512 N.3 1 noname -0.1436 30 N6 0.1786 12.7823 -13.2969 N.2 1 noname -0.2393 31 N7 -5.6925 3.6310 -13.0862 N.3 1 noname -0.0480 32 N8 4.9007 4.8107 -6.9852 N.3 1 noname -0.0687 33 N9 6.2695 11.6150 -11.6503 N.2 1 noname -0.2145 34 N10 -3.6283 14.8276 4.4453 N.3 1 noname -0.3061 35 N11 7.4316 12.3493 -13.5302 N.2 1 noname -0.2168 36 N12 7.6856 13.9355 -10.5573 N.3 1 noname -0.3048 37 N13 6.7211 12.0673 -15.6606 N.3 1 noname -0.1155 38 N14 4.7270 6.0083 -3.4930 N.3 1 noname -0.0736 39 N15 -1.4947 10.5205 4.3520 N.3 1 noname -0.0676 40 N16 11.2086 13.1573 -10.3010 N.3 1 noname -0.0904 41 N17 5.8969 17.1263 -11.1871 N.3 1 noname -0.3193 42 N18 8.9709 16.3961 -9.6861 N.3 1 noname -0.0850 43 N19 2.9091 7.6112 0.5706 N.2 1 noname -0.1931 44 N20 0.6936 9.1845 3.0381 N.2 1 noname -0.1761 45 C1 -2.1007 9.9948 -11.0913 C.3 1 noname 0.1401 46 C2 -2.9699 10.5369 -9.9161 C.3 1 noname 0.1138 47 C3 -3.1280 9.6119 -8.6631 C.3 1 noname 0.1112 48 C4 -0.9496 9.0823 -10.6131 C.3 1 noname 0.1876 49 C5 -3.7433 8.4786 -12.3697 C.3 1 noname 0.1871 50 C6 -2.3337 8.2584 -8.6737 C.3 1 noname 0.1124 51 C7 -3.2850 7.0111 -12.0948 C.3 1 noname 0.1343 52 C8 -4.0331 5.9844 -12.9428 C.3 1 noname 0.1279 53 C9 -3.8554 6.2447 -14.4494 C.3 1 noname 0.1122 54 C10 -3.9115 7.7760 -14.7740 C.3 1 noname 0.1124 55 C11 -8.3558 21.8583 5.4716 C.3 1 noname -0.0348 56 C12 -1.6217 7.7598 -7.3929 C.3 1 noname 0.0722 57 C13 -7.7653 22.2134 6.8886 C.3 1 noname -0.0486 58 C14 -8.7079 23.0825 4.5702 C.3 1 noname -0.0486 59 C15 -8.0750 23.6312 7.3999 C.3 1 noname -0.0365 60 C16 -7.8139 24.3062 4.8558 C.3 1 noname -0.0365 61 C17 0.8146 9.2295 -12.4286 C.3 1 noname 0.1243 62 C18 -4.8466 8.0312 -15.9840 C.3 1 noname 0.0722 63 C19 -7.7578 24.7435 6.3553 C.3 1 noname 0.0336 64 C20 -7.3947 20.8888 4.7114 C.3 1 noname 0.0022 65 C21 2.0939 9.1326 -11.5116 C.3 1 noname 0.1200 66 C22 0.4308 10.5767 -12.9721 C.2 1 noname -0.0532 67 C23 -7.1883 19.6245 5.3702 C.2 1 noname -0.0799 68 C24 2.5887 7.7291 -11.3415 C.2 1 noname 0.0490 69 C25 -6.2383 4.8645 -12.6350 C.2 1 noname 0.0449 70 C26 0.8353 11.8561 -12.5798 C.2 1 noname 0.0210 71 C27 2.0605 5.4430 -10.5789 C.3 1 noname 0.0380 72 C28 2.5501 5.2785 -9.0926 C.3 1 noname 0.0804 73 C29 4.2156 10.4662 -11.5720 C.2 1 noname 0.0452 74 C30 -0.6228 12.1101 -14.1373 C.2 1 noname -0.0499 75 C31 3.2578 3.9274 -8.6911 C.3 1 noname 0.0573 76 C32 0.7594 4.7243 -11.0152 C.3 1 noname -0.0468 77 C33 -6.0126 17.5927 5.4704 C.3 1 noname 0.0417 78 C34 5.2474 11.0782 -12.3938 C.2 1 noname 0.0503 79 C35 -5.1906 16.7772 4.4832 C.3 1 noname -0.0206 80 C36 2.3389 2.6821 -8.8509 C.3 1 noname -0.0516 81 C37 3.8505 3.9882 -7.3054 C.2 1 noname 0.0438 82 C38 -4.5823 15.6059 5.2763 C.3 1 noname -0.0003 83 C39 5.3356 11.1776 -13.8203 C.2 1 noname 0.0342 84 C40 5.4282 5.0103 -5.6463 C.3 1 noname 0.1134 85 C41 7.3399 12.2280 -12.1992 C.2 1 noname 0.0627 86 C42 6.4805 11.8605 -14.3578 C.2 1 noname 0.0453 87 C43 4.4201 10.6634 -14.8767 C.3 1 noname 0.0278 88 C44 -3.3342 13.5750 5.1647 C.3 1 noname -0.0009 89 C45 8.3593 12.9135 -11.3827 C.3 1 noname 0.0759 90 C46 6.9077 5.5155 -5.7415 C.3 1 noname 0.0755 91 C47 -2.3553 15.5722 4.1861 C.3 1 noname -0.0133 92 C48 4.5598 5.9373 -4.8507 C.2 1 noname 0.0474 93 C49 -2.8207 12.4821 4.2362 C.3 1 noname -0.0273 94 C50 9.1128 11.9109 -10.4813 C.3 1 noname 0.0436 95 C51 7.6955 5.6608 -4.4223 C.3 1 noname -0.0369 96 C52 -2.2445 11.4173 5.1417 C.3 1 noname 0.0043 97 C53 7.0279 15.0228 -11.3211 C.3 1 noname 0.0196 98 C54 10.1886 12.5279 -9.6917 C.2 1 noname 0.0334 99 C55 4.0113 6.9010 -2.6440 C.3 1 noname 0.0091 100 C56 6.5724 16.1248 -10.3608 C.3 1 noname 0.0913 101 C57 4.5637 7.0427 -1.2190 C.3 1 noname 0.0124 102 C58 7.6677 16.7530 -9.5740 C.2 1 noname 0.0416 103 C59 -0.8114 9.4824 4.8857 C.2 1 noname 0.0470 104 C60 3.7119 7.9636 -0.4547 C.2 1 noname 0.0825 105 C61 -0.0808 8.6618 4.0285 C.2 1 noname 0.0824 106 C62 2.2210 8.6051 1.1977 C.2 1 noname 0.0676 107 C63 1.3718 8.3045 2.2702 C.2 1 noname 0.1052 108 C64 2.4356 9.8988 0.6952 C.2 1 noname 0.0838 109 C65 -0.1010 7.2654 4.1285 C.2 1 noname 0.0912 110 H1 -1.6077 10.8984 -11.4470 H 1 noname 0.0686 111 H2 -2.4957 11.4584 -9.5581 H 1 noname 0.0658 112 H3 -4.1983 9.3856 -8.5756 H 1 noname 0.0657 113 H4 -0.2554 9.6348 -9.9762 H 1 noname 0.0952 114 H5 -4.5212 8.7361 -11.6514 H 1 noname 0.0951 115 H6 -3.1466 7.5306 -8.6707 H 1 noname 0.0657 116 H7 -2.2079 6.8985 -12.2507 H 1 noname 0.0683 117 H8 -3.5730 5.0169 -12.6950 H 1 noname 0.0668 118 H9 -4.6561 5.6939 -14.9536 H 1 noname 0.0657 119 H10 -2.9050 8.1125 -15.0412 H 1 noname 0.0657 120 H11 -9.3006 21.3233 5.6232 H 1 noname 0.0307 121 H12 -2.2665 7.9026 -6.5210 H 1 noname 0.0591 122 H13 -1.4381 6.6815 -7.4889 H 1 noname 0.0591 123 H14 -9.7588 23.3491 4.7078 H 1 noname 0.0270 124 H15 -8.5949 22.8323 3.5081 H 1 noname 0.0270 125 H16 -8.1511 21.5144 7.6359 H 1 noname 0.0270 126 H17 -6.6763 22.1046 6.8901 H 1 noname 0.0270 127 H18 -8.1821 25.1399 4.2537 H 1 noname 0.0281 128 H19 -6.8138 24.0585 4.4882 H 1 noname 0.0281 129 H20 -9.1302 23.6727 7.6847 H 1 noname 0.0281 130 H21 -7.5000 23.7867 8.3198 H 1 noname 0.0281 131 H22 1.0343 8.6576 -13.3431 H 1 noname 0.0692 132 H23 -5.8770 7.7817 -15.7110 H 1 noname 0.0591 133 H24 -4.5515 7.3994 -16.8270 H 1 noname 0.0591 134 H25 -8.4960 25.5349 6.5078 H 1 noname 0.0471 135 H26 -4.0275 11.6504 -11.0893 H 1 noname 0.2106 136 H27 -7.7935 20.6457 3.7248 H 1 noname 0.0345 137 H28 -6.4313 21.3929 4.5654 H 1 noname 0.0345 138 H29 -3.4582 11.0719 -7.4460 H 1 noname 0.2106 139 H30 1.8781 9.5902 -10.5284 H 1 noname 0.0598 140 H31 -3.0374 6.9823 -10.2739 H 1 noname 0.2108 141 H32 -2.5508 5.8223 -15.8370 H 1 noname 0.2106 142 H33 0.0091 8.0342 -6.3916 H 1 noname 0.2101 143 H34 3.0292 9.8263 -13.0514 H 1 noname 0.1323 144 H35 -5.3923 9.4874 -17.1438 H 1 noname 0.2101 145 H36 -0.9362 10.1019 -14.4522 H 1 noname 0.1535 146 H37 1.5110 12.0732 -11.8487 H 1 noname 0.0857 147 H38 0.8778 7.1297 -10.5592 H 1 noname 0.1314 148 H39 2.8461 5.0952 -11.2579 H 1 noname 0.0493 149 H40 3.3160 6.0486 -8.9561 H 1 noname 0.0624 150 H41 -7.5865 18.4805 6.9403 H 1 noname 0.1254 151 H42 -8.8636 19.4425 6.4087 H 1 noname 0.1254 152 H43 -1.2622 12.5417 -14.8083 H 1 noname 0.1013 153 H44 4.0795 3.7582 -9.3938 H 1 noname 0.0422 154 H45 -6.2494 2.8450 -13.1310 H 1 noname 0.1295 155 H46 -4.7546 3.6048 -13.3475 H 1 noname 0.1295 156 H47 0.8132 3.6607 -10.9460 H 1 noname 0.0247 157 H48 -0.0918 5.0483 -10.4166 H 1 noname 0.0247 158 H49 0.5718 4.9082 -12.0745 H 1 noname 0.0247 159 H50 -6.9243 17.0185 5.6952 H 1 noname 0.0515 160 H51 -5.4752 17.7638 6.4089 H 1 noname 0.0515 161 H52 -5.8404 16.4134 3.6800 H 1 noname 0.0298 162 H53 -4.4054 17.4025 4.0516 H 1 noname 0.0298 163 H54 2.8552 1.7681 -8.5669 H 1 noname 0.0239 164 H55 1.4195 2.7893 -8.2650 H 1 noname 0.0239 165 H56 2.1057 2.5018 -9.8829 H 1 noname 0.0239 166 H57 1.2460 6.5284 -8.3576 H 1 noname 0.2105 167 H58 -5.4400 14.9962 5.6155 H 1 noname 0.0431 168 H59 -4.0841 16.0031 6.1770 H 1 noname 0.0431 169 H60 5.3048 5.3222 -7.7047 H 1 noname 0.1319 170 H61 5.4491 4.0355 -5.1463 H 1 noname 0.0593 171 H62 3.9882 11.5118 -15.4098 H 1 noname 0.0281 172 H63 3.6088 10.0479 -14.5584 H 1 noname 0.0281 173 H64 5.0229 10.1560 -15.6299 H 1 noname 0.0281 174 H65 -4.2341 13.2275 5.6722 H 1 noname 0.0430 175 H66 -2.5870 13.7525 5.9382 H 1 noname 0.0430 176 H67 9.1031 13.3880 -12.0364 H 1 noname 0.0554 177 H68 6.9191 6.4867 -6.2369 H 1 noname 0.0619 178 H69 -1.6936 14.9586 3.5746 H 1 noname 0.0394 179 H70 -2.5781 16.5009 3.6608 H 1 noname 0.0394 180 H71 -1.8675 15.7989 5.1341 H 1 noname 0.0394 181 H72 -3.6536 12.0656 3.6698 H 1 noname 0.0293 182 H73 -2.0361 12.8356 3.5673 H 1 noname 0.0293 183 H74 8.4054 11.4216 -9.8116 H 1 noname 0.0382 184 H75 9.5677 11.2042 -11.1754 H 1 noname 0.0382 185 H76 7.0000 13.4840 -9.9485 H 1 noname 0.1230 186 H77 7.1659 6.3416 -3.7559 H 1 noname 0.0257 187 H78 7.7889 4.6850 -3.9455 H 1 noname 0.0257 188 H79 8.6882 6.0583 -4.6337 H 1 noname 0.0257 189 H80 7.5597 12.5441 -15.7628 H 1 noname 0.1258 190 H81 6.0014 12.5934 -16.0428 H 1 noname 0.1258 191 H82 -3.0559 10.8790 5.6317 H 1 noname 0.0433 192 H83 -1.5876 11.8177 5.9139 H 1 noname 0.0433 193 H84 5.3737 5.4080 -3.0882 H 1 noname 0.1310 194 H85 6.1637 14.6229 -11.8514 H 1 noname 0.0449 195 H86 7.7478 15.4338 -12.0289 H 1 noname 0.0449 196 H87 7.3146 4.5520 -7.4199 H 1 noname 0.2105 197 H88 2.9647 6.5997 -2.5997 H 1 noname 0.0437 198 H89 3.9397 7.8756 -3.1270 H 1 noname 0.0437 199 H90 5.8356 15.6854 -9.6836 H 1 noname 0.0573 200 H91 -1.4790 10.6437 3.3853 H 1 noname 0.1313 201 H92 4.5709 6.0669 -0.7334 H 1 noname 0.0354 202 H93 5.5738 7.4371 -1.3294 H 1 noname 0.0354 203 H94 11.2371 13.2018 -11.2701 H 1 noname 0.1271 204 H95 11.9105 13.5765 -9.7793 H 1 noname 0.1271 205 H96 5.5690 17.8918 -10.5946 H 1 noname 0.1191 206 H97 5.0997 16.6962 -11.6602 H 1 noname 0.1191 207 H98 9.2220 15.7015 -10.3166 H 1 noname 0.1271 208 H99 9.6568 16.8131 -9.1443 H 1 noname 0.1271 209 H100 2.0299 10.7776 1.0258 H 1 noname 0.0764 210 H101 -0.6429 6.6950 4.7814 H 1 noname 0.0764 @BOND 1 1 63 1 2 2 104 1 3 2 108 1 4 3 107 1 5 3 109 1 6 45 4 1 7 49 4 1 8 5 48 1 9 5 50 1 10 6 49 1 11 6 54 1 12 48 7 1 13 61 7 1 14 46 8 1 15 8 135 1 16 47 9 1 17 9 138 1 18 52 10 1 19 10 69 1 20 51 11 1 21 11 140 1 22 53 12 1 23 12 141 1 24 13 56 1 25 13 142 1 26 14 62 1 27 14 144 1 28 15 68 2 29 16 69 2 30 72 17 1 31 17 166 1 32 18 73 2 33 19 81 2 34 90 20 1 35 20 196 1 36 21 92 2 37 22 98 2 38 23 102 2 39 24 103 2 40 65 25 1 41 25 73 1 42 25 143 1 43 26 66 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