@MOLECULE 92135919 188 193 1 SMALL USER_CHARGES @ATOM 1 S1 3.7249 9.6244 -2.0017 S.3 1 noname -0.1588 2 S2 0.3539 8.5068 1.8903 S.3 1 noname -0.1442 3 O1 -2.3502 7.3145 -13.6915 O.3 1 noname -0.3384 4 O2 -1.5271 6.0010 -11.0372 O.3 1 noname -0.3413 5 O3 -3.7282 5.7687 -14.8325 O.3 1 noname -0.3413 6 O4 -0.0196 5.8399 -12.8277 O.3 1 noname -0.3382 7 O5 -3.0539 9.5880 -12.4186 O.3 1 noname -0.3873 8 O6 -2.1475 9.0811 -9.2182 O.3 1 noname -0.3874 9 O7 -6.8049 6.2376 -12.0670 O.3 1 noname -0.1959 10 O8 -4.7026 7.7194 -12.1852 O.3 1 noname -0.3849 11 O9 -7.2489 5.8970 -14.9410 O.3 1 noname -0.3874 12 O10 -0.2917 6.7399 -8.5357 O.3 1 noname -0.3934 13 O11 -3.5298 7.5626 -17.0697 O.3 1 noname -0.3934 14 O12 3.7627 4.2337 -11.8788 O.2 1 noname -0.2895 15 O13 -8.8026 6.0400 -11.0393 O.2 1 noname -0.2544 16 O14 1.0140 4.0158 -8.3033 O.3 1 noname -0.3906 17 O15 4.8021 7.5162 -11.3761 O.2 1 noname -0.2841 18 O16 2.1961 2.0218 -5.6596 O.2 1 noname -0.2942 19 O17 6.6522 2.1861 -5.6680 O.3 1 noname -0.3911 20 O18 3.3445 5.3554 -5.7534 O.2 1 noname -0.2899 21 O19 10.7215 9.1633 -9.5697 O.2 1 noname -0.2979 22 O20 8.8550 14.3353 -11.6503 O.2 1 noname -0.2921 23 O21 -1.6800 12.0536 3.7562 O.2 1 noname -0.2843 24 N1 3.6340 6.5578 -13.0509 N.3 1 noname -0.0579 25 N2 0.3800 7.3773 -15.4601 N.3 1 noname -0.0412 26 N3 1.6548 4.3008 -11.0685 N.3 1 noname -0.0699 27 N4 1.2995 9.3554 -15.3024 N.2 1 noname -0.2393 28 N5 -8.2676 4.5164 -12.6058 N.3 1 noname -0.0480 29 N6 4.0603 2.9271 -6.5306 N.3 1 noname -0.0687 30 N7 6.9692 7.8873 -12.8047 N.2 1 noname -0.2145 31 N8 8.3209 7.8491 -14.6723 N.2 1 noname -0.2168 32 N9 8.6509 10.2291 -12.2928 N.3 1 noname -0.3048 33 N10 7.7338 7.0696 -16.6756 N.3 1 noname -0.1155 34 N11 4.0068 5.1132 -3.5626 N.3 1 noname -0.0736 35 N12 12.0044 9.1147 -11.4100 N.3 1 noname -0.0904 36 N13 7.4674 13.3086 -13.9902 N.3 1 noname -0.3193 37 N14 10.2855 12.6666 -12.0029 N.3 1 noname -0.0850 38 N15 2.5100 8.2031 -0.3567 N.2 1 noname -0.1931 39 N16 0.5906 10.9027 1.2608 N.2 1 noname -0.1761 40 N17 2.2297 16.8615 3.9738 N.3 1 noname -0.3166 41 N18 -0.5133 13.2960 2.2355 N.3 1 noname -0.0676 42 N19 4.9476 21.7651 6.5793 N.3 1 noname -0.3304 43 C1 -1.4837 7.8170 -12.6306 C.3 1 noname 0.1401 44 C2 -2.1055 8.8439 -11.6460 C.3 1 noname 0.1138 45 C3 -2.5982 8.2432 -10.2768 C.3 1 noname 0.1112 46 C4 -0.6453 6.7540 -11.8872 C.3 1 noname 0.1876 47 C5 -3.2561 6.1853 -13.5297 C.3 1 noname 0.1871 48 C6 -2.2421 6.7277 -10.0022 C.3 1 noname 0.1124 49 C7 -4.4472 6.3736 -12.5316 C.3 1 noname 0.1343 50 C8 -5.7998 5.8983 -13.0499 C.3 1 noname 0.1279 51 C9 -6.0990 6.5545 -14.4179 C.3 1 noname 0.1122 52 C10 -4.8766 6.4541 -15.3920 C.3 1 noname 0.1124 53 C11 -1.6520 6.3669 -8.6221 C.3 1 noname 0.0722 54 C12 1.2666 6.1772 -13.4276 C.3 1 noname 0.1243 55 C13 -4.4533 7.8079 -16.0167 C.3 1 noname 0.0722 56 C14 2.4313 6.2042 -12.3503 C.3 1 noname 0.1200 57 C15 1.1585 7.3376 -14.3703 C.2 1 noname -0.0532 58 C16 2.6791 4.8545 -11.7487 C.2 1 noname 0.0490 59 C17 -7.9893 5.6075 -11.8845 C.2 1 noname 0.0449 60 C18 1.7461 8.5938 -14.2968 C.2 1 noname 0.0210 61 C19 1.6329 3.0102 -10.4435 C.3 1 noname 0.0380 62 C20 2.0030 3.2078 -8.9332 C.3 1 noname 0.0804 63 C21 4.7654 7.1414 -12.5923 C.2 1 noname 0.0452 64 C22 0.4214 8.6115 -16.0514 C.2 1 noname -0.0499 65 C23 2.3105 1.9274 -8.0722 C.3 1 noname 0.0573 66 C24 0.2104 2.4971 -10.8085 C.3 1 noname -0.0468 67 C25 5.9054 7.3082 -13.4496 C.2 1 noname 0.0503 68 C26 1.1277 0.9247 -7.8990 C.3 1 noname -0.0516 69 C27 2.8476 2.2881 -6.7002 C.2 1 noname 0.0438 70 C28 6.0824 6.9678 -14.8400 C.2 1 noname 0.0342 71 C29 4.5745 3.3753 -5.2362 C.3 1 noname 0.1134 72 C30 8.1633 8.1658 -13.3848 C.2 1 noname 0.0627 73 C31 7.3515 7.2790 -15.4062 C.2 1 noname 0.0453 74 C32 5.1564 6.3308 -15.8128 C.3 1 noname 0.0278 75 C33 6.1375 3.4605 -5.3201 C.3 1 noname 0.0755 76 C34 9.2195 8.9272 -12.6966 C.3 1 noname 0.0759 77 C35 3.9268 4.6861 -4.8641 C.2 1 noname 0.0474 78 C36 9.7492 8.1592 -11.4640 C.3 1 noname 0.0436 79 C37 6.8814 3.8427 -4.0292 C.3 1 noname -0.0369 80 C38 8.2374 11.1245 -13.3967 C.3 1 noname 0.0196 81 C39 3.4882 6.3561 -3.0926 C.3 1 noname 0.0091 82 C40 10.8531 8.8405 -10.7704 C.2 1 noname 0.0334 83 C41 7.9185 12.5191 -12.8423 C.3 1 noname 0.0913 84 C42 4.0392 6.7613 -1.7177 C.3 1 noname 0.0124 85 C43 9.0480 13.2030 -12.1488 C.2 1 noname 0.0416 86 C44 3.4238 8.0339 -1.3283 C.2 1 noname 0.0825 87 C45 2.0731 9.4724 -0.1236 C.2 1 noname 0.0676 88 C46 2.6333 10.4720 -0.9331 C.2 1 noname 0.0838 89 C47 1.1213 9.7175 0.8776 C.2 1 noname 0.1052 90 C48 -0.3459 10.9095 2.2575 C.2 1 noname 0.0824 91 C49 0.8570 15.0493 3.0740 C.3 1 noname -0.0275 92 C50 3.5821 18.6806 4.8575 C.3 1 noname -0.0395 93 C51 2.1775 18.0780 4.7833 C.3 1 noname -0.0048 94 C52 0.8706 16.3251 3.9169 C.3 1 noname -0.0036 95 C53 -0.6436 9.6380 2.7711 C.2 1 noname 0.0912 96 C54 -0.5856 14.5528 2.8907 C.3 1 noname 0.0043 97 C55 3.5599 19.9547 5.7037 C.3 1 noname -0.0397 98 C56 -0.9053 12.1050 2.7711 C.2 1 noname 0.0470 99 C57 4.9695 20.5475 5.7702 C.3 1 noname -0.0076 100 H1 -0.7810 8.4322 -13.1816 H 1 noname 0.0686 101 H2 -1.3367 9.5871 -11.4085 H 1 noname 0.0658 102 H3 -3.6782 8.3547 -10.1897 H 1 noname 0.0657 103 H4 0.0908 7.2376 -11.2449 H 1 noname 0.0952 104 H5 -2.6687 5.3166 -13.2141 H 1 noname 0.0951 105 H6 -3.1964 6.2172 -9.9264 H 1 noname 0.0657 106 H7 -4.2604 5.7729 -11.6512 H 1 noname 0.0683 107 H8 -5.7027 4.8134 -13.1565 H 1 noname 0.0668 108 H9 -6.3754 7.6016 -14.2595 H 1 noname 0.0657 109 H10 -5.1927 5.8170 -16.2203 H 1 noname 0.0657 110 H11 -2.2149 6.8562 -7.8271 H 1 noname 0.0591 111 H12 -1.7182 5.2868 -8.4551 H 1 noname 0.0591 112 H13 1.4902 5.3289 -14.0861 H 1 noname 0.0692 113 H14 -5.3200 8.3251 -16.4287 H 1 noname 0.0591 114 H15 -3.9836 8.4598 -15.2799 H 1 noname 0.0591 115 H16 -3.4730 10.2555 -11.8447 H 1 noname 0.2106 116 H17 -1.1774 9.1032 -9.3266 H 1 noname 0.2106 117 H18 2.2191 6.9294 -11.5526 H 1 noname 0.0598 118 H19 -4.8173 8.1791 -13.0403 H 1 noname 0.2108 119 H20 -7.4419 6.3457 -15.7859 H 1 noname 0.2106 120 H21 -0.0191 6.4264 -7.6484 H 1 noname 0.2101 121 H22 3.6397 6.2600 -13.9519 H 1 noname 0.1323 122 H23 -3.3321 8.4442 -17.4421 H 1 noname 0.2101 123 H24 -0.1575 6.6432 -15.7788 H 1 noname 0.1535 124 H25 2.4007 8.9099 -13.5761 H 1 noname 0.0857 125 H26 2.3705 2.3396 -10.9051 H 1 noname 0.0493 126 H27 0.8335 4.8198 -11.0192 H 1 noname 0.1314 127 H28 2.9256 3.8056 -8.9260 H 1 noname 0.0624 128 H29 -0.1340 8.9487 -16.9309 H 1 noname 0.1013 129 H30 3.1058 1.3894 -8.5903 H 1 noname 0.0422 130 H31 -9.0933 4.0290 -12.4879 H 1 noname 0.1295 131 H32 -7.6137 4.2214 -13.2601 H 1 noname 0.1295 132 H33 0.0540 1.4645 -10.5269 H 1 noname 0.0247 133 H34 -0.5638 3.1111 -10.3452 H 1 noname 0.0247 134 H35 0.0631 2.5319 -11.8949 H 1 noname 0.0247 135 H36 1.4440 0.0857 -7.2772 H 1 noname 0.0239 136 H37 0.2782 1.4135 -7.4202 H 1 noname 0.0239 137 H38 0.8029 0.4785 -8.8257 H 1 noname 0.0239 138 H39 1.3582 4.1904 -7.4028 H 1 noname 0.2105 139 H40 4.5782 3.1406 -7.3450 H 1 noname 0.1319 140 H41 4.3033 2.6136 -4.4807 H 1 noname 0.0593 141 H42 4.7876 7.0872 -16.4992 H 1 noname 0.0281 142 H43 4.3535 5.6887 -15.4295 H 1 noname 0.0281 143 H44 5.7887 5.7284 -16.4650 H 1 noname 0.0281 144 H45 6.4030 4.1790 -6.0940 H 1 noname 0.0619 145 H46 10.0660 9.0753 -13.3796 H 1 noname 0.0554 146 H47 8.9315 7.9871 -10.7642 H 1 noname 0.0382 147 H48 10.1367 7.2246 -11.8697 H 1 noname 0.0382 148 H49 6.5411 4.8210 -3.6898 H 1 noname 0.0257 149 H50 6.6771 3.0995 -3.2585 H 1 noname 0.0257 150 H51 7.9532 3.8785 -4.2244 H 1 noname 0.0257 151 H52 7.8598 10.0751 -11.6644 H 1 noname 0.1230 152 H53 8.6450 7.3803 -16.7942 H 1 noname 0.1258 153 H54 7.1459 7.5557 -17.2747 H 1 noname 0.1258 154 H55 4.4574 4.5187 -2.9247 H 1 noname 0.1310 155 H56 7.3519 10.7159 -13.8836 H 1 noname 0.0449 156 H57 9.0595 11.1977 -14.1087 H 1 noname 0.0449 157 H58 6.2893 1.9132 -6.5365 H 1 noname 0.2105 158 H59 2.4005 6.3018 -3.0464 H 1 noname 0.0437 159 H60 3.6538 7.1359 -3.8360 H 1 noname 0.0437 160 H61 7.0763 12.4171 -12.1534 H 1 noname 0.0573 161 H62 3.7855 5.9956 -0.9846 H 1 noname 0.0354 162 H63 5.1180 6.8568 -1.8408 H 1 noname 0.0354 163 H64 12.1086 8.8592 -12.3398 H 1 noname 0.1271 164 H65 12.7301 9.5716 -10.9541 H 1 noname 0.1271 165 H66 7.2379 14.2560 -13.6831 H 1 noname 0.1191 166 H67 6.6382 12.8727 -14.3987 H 1 noname 0.1191 167 H68 10.4761 11.7909 -12.3756 H 1 noname 0.1271 168 H69 10.9899 13.1398 -11.5269 H 1 noname 0.1271 169 H70 2.4544 11.4791 -0.9095 H 1 noname 0.0764 170 H71 3.9291 18.9183 3.8520 H 1 noname 0.0280 171 H72 4.2978 17.9597 5.2526 H 1 noname 0.0280 172 H73 1.4989 18.7941 4.3197 H 1 noname 0.0427 173 H74 1.7945 17.8365 5.7748 H 1 noname 0.0427 174 H75 1.2977 15.2538 2.0983 H 1 noname 0.0292 175 H76 1.4828 14.2774 3.5220 H 1 noname 0.0292 176 H77 0.2067 17.0641 3.4682 H 1 noname 0.0428 177 H78 0.4789 16.1410 4.9173 H 1 noname 0.0428 178 H79 -1.2893 9.4047 3.5271 H 1 noname 0.0764 179 H80 -1.1356 15.2569 2.2663 H 1 noname 0.0433 180 H81 -1.0524 14.4074 3.8648 H 1 noname 0.0433 181 H82 2.8820 20.6790 5.2521 H 1 noname 0.0280 182 H83 3.2086 19.7501 6.7150 H 1 noname 0.0280 183 H84 2.8463 16.1805 4.4216 H 1 noname 0.1222 184 H85 -0.0889 13.2830 1.3668 H 1 noname 0.1313 185 H86 5.3110 20.7867 4.7630 H 1 noname 0.0425 186 H87 5.6475 19.8233 6.2216 H 1 noname 0.0425 187 H88 5.8886 22.1613 6.6240 H 1 noname 0.1184 188 H89 4.3118 22.4440 6.1559 H 1 noname 0.1184 @BOND 1 1 86 1 2 1 88 1 3 2 89 1 4 2 95 1 5 43 3 1 6 47 3 1 7 4 46 1 8 4 48 1 9 5 47 1 10 5 52 1 11 46 6 1 12 54 6 1 13 44 7 1 14 7 115 1 15 45 8 1 16 8 116 1 17 50 9 1 18 9 59 1 19 49 10 1 20 10 118 1 21 51 11 1 22 11 119 1 23 12 53 1 24 12 120 1 25 13 55 1 26 13 122 1 27 14 58 2 28 15 59 2 29 62 16 1 30 16 138 1 31 17 63 2 32 18 69 2 33 75 19 1 34 19 157 1 35 20 77 2 36 21 82 2 37 22 85 2 38 23 98 2 39 56 24 1 40 24 63 1 41 24 121 1 42 25 57 1 43 25 64 1 44 25 123 1 45 26 58 1 46 61 26 1 47 26 126 1 48 27 60 1 49 27 64 2 50 28 59 1 51 28 130 1 52 28 131 1 53 29 69 1 54 71 29 1 55 29 139 1 56 30 67 1 57 30 72 2 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