@MOLECULE 76959983 215 216 1 SMALL USER_CHARGES @ATOM 1 S1 1.4972 0.9561 -8.5159 S 1 noname 0.0325 2 S2 10.4028 12.1519 1.5915 S 1 noname 0.0325 3 S3 11.7172 7.9652 -8.6928 S 1 noname 0.0325 4 S4 10.5877 0.9073 7.6950 S 1 noname 0.0325 5 S5 8.4439 -4.3876 -3.6711 S 1 noname 0.0325 6 O1 5.2374 -0.2048 -3.0659 O.2 1 noname -0.2900 7 O2 4.3185 2.8665 0.9351 O.2 1 noname -0.2899 8 O3 7.6659 3.0228 -6.1086 O.2 1 noname -0.2900 9 O4 6.3715 6.8372 -0.8706 O.2 1 noname -0.2900 10 O5 8.5558 4.5885 -4.0104 O.2 1 noname -0.2900 11 O6 11.2094 3.3071 0.2018 O.2 1 noname -0.2900 12 O7 14.7941 1.1350 -4.0414 O.3 1 noname -0.3911 13 O8 12.0315 0.4294 -7.2163 O.2 1 noname -0.2899 14 O9 6.1539 0.3890 4.4771 O.3 1 noname -0.3911 15 O10 11.2129 -1.8253 -4.1794 O.2 1 noname -0.2900 16 O11 8.9564 -1.2539 0.8895 O.2 1 noname -0.2892 17 O12 6.8500 -3.6109 3.6413 O.2 1 noname -0.2899 18 O13 2.4762 -2.2089 2.3228 O.2 1 noname -0.2961 19 O14 0.9774 0.6984 -10.1275 O.3 1 noname -0.1424 20 O15 11.8916 12.3408 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-5.0698 N.3 1 noname -0.0647 41 N8 9.2351 0.8421 0.8968 N.3 1 noname -0.0656 42 N9 10.5456 -0.0951 -2.9670 N.3 1 noname -0.0739 43 N10 7.3283 -1.5662 3.0489 N.3 1 noname -0.0647 44 N11 3.7225 0.9744 -7.0583 N.3 1 noname -0.2995 45 N12 9.7330 9.8435 0.3464 N.3 1 noname -0.2995 46 N13 4.5712 -2.4017 1.5437 N.3 1 noname -0.0721 47 N14 11.1573 5.5683 -7.5862 N.3 1 noname -0.2995 48 N15 10.6284 1.6281 5.0319 N.3 1 noname -0.2995 49 N16 7.4734 -2.5672 -1.9752 N.3 1 noname -0.2995 50 C1 5.6121 1.2385 -1.1840 C.3 1 noname 0.0880 51 C2 4.4539 0.4513 -0.4610 C.3 1 noname -0.0265 52 C3 3.0108 0.7107 -0.8431 C.3 1 noname -0.0451 53 C4 6.8735 1.1120 -4.9164 C.3 1 noname 0.0890 54 C5 5.7709 4.6625 0.8273 C.3 1 noname 0.0918 55 C6 9.7013 3.6075 -2.1363 C.3 1 noname 0.0890 56 C7 8.6904 6.3588 -0.9660 C.3 1 noname 0.0890 57 C8 5.8281 0.8189 -2.6304 C.2 1 noname 0.0493 58 C9 5.4819 1.3562 -5.5696 C.3 1 noname -0.0162 59 C10 10.2880 1.9237 -6.6449 C.3 1 noname 0.0890 60 C11 9.8044 2.2891 -2.9486 C.3 1 noname -0.0157 61 C12 5.2823 3.3378 0.2912 C.2 1 noname 0.0495 62 C13 9.1179 7.8486 -0.9302 C.3 1 noname -0.0162 63 C14 9.4856 2.1414 1.3967 C.3 1 noname 0.0890 64 C15 5.9599 4.9767 2.3706 C.3 1 noname -0.0035 65 C16 2.0925 -0.1753 0.0011 C.3 1 noname -0.0627 66 C17 2.8096 0.3879 -2.3250 C.3 1 noname -0.0627 67 C18 7.9404 1.8915 -5.6374 C.2 1 noname 0.0493 68 C19 7.3138 6.1046 -0.4795 C.2 1 noname 0.0494 69 C20 8.9353 4.6980 -2.8224 C.2 1 noname 0.0493 70 C21 10.5356 3.4536 -6.5046 C.3 1 noname -0.0162 71 C22 10.6700 1.1690 -2.3368 C.3 1 noname 0.0047 72 C23 12.6395 0.0426 -4.4100 C.3 1 noname 0.1135 73 C24 5.1379 0.6625 -6.8872 C.3 1 noname -0.0016 74 C25 10.5044 2.1289 2.6030 C.3 1 noname -0.0162 75 C26 9.9995 2.9507 0.2345 C.2 1 noname 0.0493 76 C27 11.5249 1.1588 -6.3327 C.2 1 noname 0.0500 77 C28 7.2664 -0.3408 2.3063 C.3 1 noname 0.1135 78 C29 9.3441 8.4386 0.4745 C.3 1 noname -0.0016 79 C30 13.7332 0.4713 -3.3784 C.3 1 noname 0.0755 80 C31 11.2021 4.1147 -7.7252 C.3 1 noname -0.0016 81 C32 11.4583 -0.6548 -3.8115 C.2 1 noname 0.0473 82 C33 4.9270 4.6345 3.4091 C.2 1 noname -0.0541 83 C34 10.4549 1.0333 3.7002 C.3 1 noname -0.0016 84 C35 5.8720 -3.1000 1.5752 C.3 1 noname 0.0889 85 C36 8.4569 -0.2072 1.3685 C.2 1 noname 0.0506 86 C37 7.0195 0.7429 3.4100 C.3 1 noname 0.0755 87 C38 6.6910 -3.1334 0.2575 C.3 1 noname -0.0162 88 C39 6.6858 -2.7351 2.7745 C.2 1 noname 0.0500 89 C40 3.7898 -4.6352 5.6537 C.3 1 noname -0.0526 90 C41 3.5861 -4.1679 7.0962 C.3 1 noname -0.0509 91 C42 3.5768 -3.4570 4.7011 C.3 1 noname -0.0450 92 C43 3.7990 -5.3461 8.0488 C.3 1 noname -0.0471 93 C44 3.7805 -3.9243 3.2585 C.3 1 noname 0.0212 94 C45 14.3922 -0.6877 -2.6252 C.3 1 noname -0.0369 95 C46 6.5089 -2.2134 -0.9350 C.3 1 noname -0.0016 96 C47 3.2738 0.5067 -8.3637 C.3 1 noname 0.1318 97 C48 5.2078 3.8212 4.5461 C.2 1 noname -0.0567 98 C49 3.5999 5.0770 3.2615 C.2 1 noname -0.0567 99 C50 6.3666 1.8846 2.7571 C.3 1 noname -0.0369 100 C51 3.5773 -2.8000 2.3495 C.2 1 noname 0.0405 101 C52 9.9593 10.3685 1.6936 C.3 1 noname 0.1318 102 C53 11.7181 6.1301 -8.8149 C.3 1 noname 0.1318 103 C54 9.8354 0.8688 6.0122 C.3 1 noname 0.1318 104 C55 3.5953 -4.8788 9.4914 C.3 1 noname -0.0628 105 C56 5.2214 -5.8851 7.8834 C.3 1 noname -0.0628 106 C57 4.1724 3.1020 5.1796 C.2 1 noname -0.0604 107 C58 2.5665 4.5146 4.0354 C.2 1 noname -0.0604 108 C59 2.8408 3.4522 4.9145 C.2 1 noname -0.0616 109 C60 7.2563 -3.9520 -2.3904 C.3 1 noname 0.1318 110 H1 6.5347 0.8835 -0.7254 H 1 noname 0.0566 111 H2 4.6560 -0.6186 -0.5101 H 1 noname 0.0290 112 H3 4.4994 0.7130 0.5961 H 1 noname 0.0290 113 H4 2.7701 1.7586 -0.6636 H 1 noname 0.0298 114 H5 7.1254 0.0470 -4.9851 H 1 noname 0.0566 115 H6 5.0078 5.3579 0.4999 H 1 noname 0.0569 116 H7 10.7092 4.0207 -2.0498 H 1 noname 0.0566 117 H8 9.4350 5.7855 -0.4102 H 1 noname 0.0566 118 H9 6.2066 3.1865 -1.5192 H 1 noname 0.1318 119 H10 5.3096 2.4281 -5.6676 H 1 noname 0.0300 120 H11 4.7301 0.9910 -4.8699 H 1 noname 0.0300 121 H12 7.2314 2.1692 -3.1474 H 1 noname 0.1318 122 H13 9.9831 1.7121 -7.6771 H 1 noname 0.0566 123 H14 10.1554 2.5099 -3.9567 H 1 noname 0.0301 124 H15 8.8027 1.8747 -3.0623 H 1 noname 0.0301 125 H16 8.5753 2.6356 1.6821 H 1 noname 0.0566 126 H17 10.0181 7.9828 -1.5300 H 1 noname 0.0300 127 H18 8.3657 8.4467 -1.4447 H 1 noname 0.0300 128 H19 6.2701 6.0142 2.4949 H 1 noname 0.0337 129 H20 6.8344 4.4173 2.7029 H 1 noname 0.0337 130 H21 1.7715 0.5745 -2.5999 H 1 noname 0.0233 131 H22 3.4638 1.0191 -2.9264 H 1 noname 0.0233 132 H23 1.0544 0.0113 -0.2737 H 1 noname 0.0233 133 H24 2.3332 -1.2231 -0.1784 H 1 noname 0.0233 134 H25 2.2358 0.0547 1.0569 H 1 noname 0.0233 135 H26 3.0503 -0.6600 -2.5045 H 1 noname 0.0233 136 H27 7.8518 4.4394 0.6041 H 1 noname 0.1319 137 H28 8.2657 6.5715 -2.9505 H 1 noname 0.1318 138 H29 11.1359 3.6444 -5.6150 H 1 noname 0.0300 139 H30 9.5791 3.9598 -6.3741 H 1 noname 0.0300 140 H31 11.7161 1.4753 -2.3402 H 1 noname 0.0433 141 H32 10.2744 1.0474 -1.3284 H 1 noname 0.0433 142 H33 13.1233 -0.6120 -5.1472 H 1 noname 0.0593 143 H34 8.2554 2.9405 -0.7956 H 1 noname 0.1318 144 H35 9.3863 0.5245 -5.4203 H 1 noname 0.1318 145 H36 11.5215 2.2143 2.2204 H 1 noname 0.0300 146 H37 10.3852 3.0833 3.1159 H 1 noname 0.0300 147 H38 5.7103 1.1156 -7.6966 H 1 noname 0.0429 148 H39 5.2994 -0.4153 -6.8640 H 1 noname 0.0429 149 H40 6.3704 -0.4769 1.7131 H 1 noname 0.0593 150 H41 10.1381 7.8862 0.9770 H 1 noname 0.0429 151 H42 8.4519 8.3437 1.0934 H 1 noname 0.0429 152 H43 11.8226 1.9277 -4.5078 H 1 noname 0.1319 153 H44 9.7557 0.6287 0.1058 H 1 noname 0.1318 154 H45 13.3431 1.1455 -2.6121 H 1 noname 0.0619 155 H46 12.2398 3.7880 -7.7938 H 1 noname 0.0429 156 H47 10.6793 3.8554 -8.6458 H 1 noname 0.0429 157 H48 9.7536 -0.6111 -2.7604 H 1 noname 0.1310 158 H49 11.2457 0.3046 3.5219 H 1 noname 0.0429 159 H50 9.4915 0.5235 3.6947 H 1 noname 0.0429 160 H51 5.5716 -4.1444 1.6556 H 1 noname 0.0566 161 H52 7.9212 1.1639 3.8301 H 1 noname 0.0619 162 H53 7.8380 -1.5250 3.8733 H 1 noname 0.1319 163 H54 3.1807 0.5113 -6.3258 H 1 noname 0.1235 164 H55 7.7521 -3.2194 0.4913 H 1 noname 0.0300 165 H56 6.3794 -4.0651 -0.2146 H 1 noname 0.0300 166 H57 4.8031 -5.0192 5.5358 H 1 noname 0.0267 167 H58 3.0733 -5.4234 5.4225 H 1 noname 0.0267 168 H59 4.3025 -3.3796 7.3274 H 1 noname 0.0269 169 H60 2.5728 -3.7839 7.2141 H 1 noname 0.0269 170 H61 4.2932 -2.6687 4.9322 H 1 noname 0.0271 171 H62 2.5635 -3.0730 4.8189 H 1 noname 0.0271 172 H63 8.9774 10.3667 -0.1006 H 1 noname 0.1235 173 H64 3.0826 -6.1344 7.8176 H 1 noname 0.0297 174 H65 4.7938 -4.3082 3.1406 H 1 noname 0.0361 175 H66 3.0641 -4.7125 3.0273 H 1 noname 0.0361 176 H67 13.6304 -1.2501 -2.0854 H 1 noname 0.0257 177 H68 14.8935 -1.3447 -3.3360 H 1 noname 0.0257 178 H69 15.1219 -0.2933 -1.9180 H 1 noname 0.0257 179 H70 4.4361 -1.6548 0.9398 H 1 noname 0.1318 180 H71 11.7307 5.8521 -6.7892 H 1 noname 0.1235 181 H72 11.6157 1.5953 5.2937 H 1 noname 0.1235 182 H73 5.4971 -2.3212 -1.3258 H 1 noname 0.0429 183 H74 6.6707 -1.1809 -0.6254 H 1 noname 0.0429 184 H75 3.3805 -0.5767 -8.4179 H 1 noname 0.0655 185 H76 3.8636 0.9711 -9.1540 H 1 noname 0.0655 186 H77 6.1706 3.6204 4.8366 H 1 noname 0.0625 187 H78 3.3747 5.8005 2.5798 H 1 noname 0.0625 188 H79 6.9754 2.2198 1.9174 H 1 noname 0.0257 189 H80 5.3835 1.5831 2.3957 H 1 noname 0.0257 190 H81 6.2563 2.6986 3.4737 H 1 noname 0.0257 191 H82 9.0515 10.2532 2.2858 H 1 noname 0.0655 192 H83 10.7550 9.8008 2.1760 H 1 noname 0.0655 193 H84 11.1101 5.8223 -9.6656 H 1 noname 0.0655 194 H85 12.7394 5.7731 -8.9472 H 1 noname 0.0655 195 H86 8.8254 1.2763 6.0564 H 1 noname 0.0655 196 H87 9.7772 -0.1684 5.6822 H 1 noname 0.0655 197 H88 3.7471 -5.7182 10.1701 H 1 noname 0.0233 198 H89 2.5820 -4.4948 9.6093 H 1 noname 0.0233 199 H90 5.3731 -6.7244 8.5620 H 1 noname 0.0233 200 H91 5.3665 -6.2180 6.8556 H 1 noname 0.0233 201 H92 5.9378 -5.0968 8.1146 H 1 noname 0.0233 202 H93 4.3118 -4.0906 9.7226 H 1 noname 0.0233 203 H94 14.4485 1.9326 -4.4938 H 1 noname 0.2105 204 H95 4.3842 2.3146 5.8058 H 1 noname 0.0622 205 H96 1.6137 4.8620 3.9392 H 1 noname 0.0622 206 H97 7.3507 -1.9474 -2.7785 H 1 noname 0.1235 207 H98 6.5179 -0.3893 4.9486 H 1 noname 0.2105 208 H99 2.0792 2.9487 5.3708 H 1 noname 0.0622 209 H100 6.2446 -4.0598 -2.7813 H 1 noname 0.0655 210 H101 7.3872 -4.6130 -1.5336 H 1 noname 0.0655 211 H102 0.9201 -0.2642 -10.3023 H 1 noname 0.2384 212 H103 11.7321 12.3231 -0.2036 H 1 noname 0.2384 213 H104 9.6961 8.6797 -9.3433 H 1 noname 0.2384 214 H105 11.7168 -1.0275 7.7222 H 1 noname 0.2384 215 H106 8.5888 -6.5453 -3.1774 H 1 noname 0.2384 @BOND 1 1 19 1 2 1 21 2 3 1 22 2 4 1 96 1 5 2 20 1 6 2 24 2 7 2 25 2 8 2 101 1 9 3 23 1 10 3 27 2 11 3 28 2 12 3 102 1 13 4 26 1 14 4 29 2 15 4 30 2 16 4 103 1 17 5 31 1 18 5 32 2 19 5 33 2 20 5 109 1 21 6 57 2 22 7 61 2 23 8 67 2 24 9 68 2 25 10 69 2 26 11 75 2 27 79 12 1 28 12 203 1 29 13 76 2 30 86 14 1 31 14 207 1 32 15 81 2 33 16 85 2 34 17 88 2 35 18 100 2 36 19 211 1 37 20 212 1 38 23 213 1 39 26 214 1 40 31 215 1 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