@MOLECULE 73425489 191 190 1 SMALL USER_CHARGES @ATOM 1 O1 9.9836 -13.8352 0.2169 O.3 1 noname -0.3902 2 O2 10.6067 -11.0526 0.2846 O.3 1 noname -0.3886 3 O3 14.5211 -11.5198 -2.6331 O.3 1 noname -0.3945 4 O4 14.3031 -9.0520 -0.2643 O.2 1 noname -0.2964 5 O5 12.5206 -24.0504 31.1112 O.3 1 noname -0.2071 6 O6 12.5153 -24.8171 33.2187 O.2 1 noname -0.2542 7 N1 13.4189 -11.1414 -0.0347 N.3 1 noname -0.0747 8 C1 11.2990 -13.3862 -0.0908 C.3 1 noname 0.0816 9 C2 11.2204 -11.9195 -0.6830 C.3 1 noname 0.0979 10 C3 12.1359 -13.6287 1.2016 C.3 1 noname -0.0244 11 C4 13.5860 -14.1387 1.0253 C.3 1 noname -0.0507 12 C5 12.5826 -11.3023 -1.1845 C.3 1 noname 0.0656 13 C6 13.5686 -15.4830 0.2949 C.3 1 noname -0.0532 14 C7 15.0026 -15.9873 0.1206 C.3 1 noname -0.0533 15 C8 14.9852 -17.3316 -0.6098 C.3 1 noname -0.0533 16 C9 13.1659 -16.6960 13.9814 C.3 1 noname -0.0533 17 C10 13.5845 -15.4375 13.2183 C.3 1 noname -0.0533 18 C11 13.4560 -16.5084 15.4720 C.3 1 noname -0.0533 19 C12 13.2944 -15.6251 11.7277 C.3 1 noname -0.0533 20 C13 13.0374 -17.7668 16.2350 C.3 1 noname -0.0533 21 C14 16.4191 -17.8359 -0.7841 C.3 1 noname -0.0533 22 C15 13.7130 -14.3666 10.9646 C.3 1 noname -0.0533 23 C16 13.3275 -17.5792 17.7257 C.3 1 noname -0.0533 24 C17 13.4229 -14.5542 9.4741 C.3 1 noname -0.0533 25 C18 12.9089 -18.8377 18.4887 C.3 1 noname -0.0533 26 C19 13.8415 -13.2959 8.7114 C.3 1 noname -0.0533 27 C20 13.1990 -18.6501 19.9793 C.3 1 noname -0.0533 28 C21 13.5492 -13.4891 7.2229 C.3 1 noname -0.0533 29 C22 16.4017 -19.1802 -1.5145 C.3 1 noname -0.0533 30 C23 13.9687 -12.2329 6.4650 C.3 1 noname -0.0533 31 C24 12.7804 -19.9086 20.7424 C.3 1 noname -0.0533 32 C25 13.6818 -12.4051 4.9769 C.3 1 noname -0.0533 33 C26 17.8356 -19.6845 -1.6888 C.3 1 noname -0.0533 34 C27 13.0705 -19.7210 22.2330 C.3 1 noname -0.0533 35 C28 13.3150 -12.1642 -2.2505 C.3 1 noname 0.0616 36 C29 14.1380 -11.1072 4.3086 C.3 1 noname -0.0528 37 C30 12.6519 -20.9794 22.9960 C.3 1 noname -0.0533 38 C31 13.8241 -11.1933 2.8155 C.3 1 noname -0.0450 39 C32 17.8182 -21.0288 -2.4193 C.3 1 noname -0.0533 40 C33 12.9421 -20.7915 24.4861 C.3 1 noname -0.0533 41 C34 14.3197 -10.0017 1.9423 C.3 1 noname 0.0212 42 C35 19.2522 -21.5331 -2.5936 C.3 1 noname -0.0533 43 C36 13.9895 -10.0211 0.4842 C.2 1 noname 0.0394 44 C37 12.5224 -22.0509 25.2445 C.3 1 noname -0.0533 45 C38 12.8145 -21.8567 26.7292 C.3 1 noname -0.0532 46 C39 19.2348 -22.8774 -3.3240 C.3 1 noname -0.0533 47 C40 12.3993 -23.1072 27.4933 C.3 1 noname -0.0511 48 C41 20.6687 -23.3817 -3.4983 C.3 1 noname -0.0535 49 C42 12.7167 -22.8469 28.9626 C.3 1 noname -0.0289 50 C43 20.6513 -24.7260 -4.2287 C.3 1 noname -0.0561 51 C44 12.2920 -24.1094 29.6992 C.3 1 noname 0.0564 52 C45 22.0852 -25.2303 -4.4030 C.3 1 noname -0.0654 53 C46 10.2403 -26.4793 32.2139 C.3 1 noname -0.0439 54 C47 9.6630 -27.7941 31.7051 C.3 1 noname -0.0528 55 C48 11.6711 -26.3611 31.6901 C.3 1 noname 0.0337 56 C49 8.3072 -27.9881 32.3758 C.3 1 noname -0.0533 57 C50 12.2422 -25.0412 32.0186 C.2 1 noname 0.1399 58 C51 7.6960 -29.2948 31.8753 C.3 1 noname -0.0530 59 C52 6.3334 -29.5071 32.5379 C.3 1 noname -0.0498 60 C53 5.7209 -30.8164 32.0364 C.3 1 noname -0.0350 61 C54 4.4473 -31.0149 32.6557 C.2 1 noname -0.0870 62 C55 3.7287 -32.0962 32.3669 C.2 1 noname -0.0859 63 C56 4.2297 -33.0602 31.4371 C.3 1 noname -0.0169 64 C57 3.3245 -33.1758 30.3361 C.2 1 noname -0.0859 65 C58 4.7792 -34.8127 29.3768 C.3 1 noname -0.0350 66 C59 5.6410 -34.4906 28.1543 C.3 1 noname -0.0498 67 C60 3.5892 -34.0203 29.3433 C.2 1 noname -0.0870 68 C61 6.9141 -35.3384 28.1902 C.3 1 noname -0.0532 69 C62 7.7759 -35.0163 26.9677 C.3 1 noname -0.0561 70 C63 9.0490 -35.8641 27.0036 C.3 1 noname -0.0654 71 H1 11.6441 -14.0619 -0.8745 H 1 noname 0.0628 72 H2 10.5132 -11.9224 -1.5297 H 1 noname 0.0645 73 H3 11.5925 -14.3010 1.8655 H 1 noname 0.0294 74 H4 12.1736 -12.6754 1.7288 H 1 noname 0.0294 75 H5 14.0490 -14.2631 2.0042 H 1 noname 0.0267 76 H6 14.1571 -13.4159 0.4425 H 1 noname 0.0267 77 H7 12.3665 -10.3250 -1.6537 H 1 noname 0.0521 78 H8 12.9976 -16.2058 0.8777 H 1 noname 0.0266 79 H9 13.1057 -15.3586 -0.6841 H 1 noname 0.0266 80 H10 15.4655 -16.1117 1.0995 H 1 noname 0.0266 81 H11 15.5736 -15.2645 -0.4622 H 1 noname 0.0266 82 H12 14.4141 -18.0544 -0.0271 H 1 noname 0.0266 83 H13 14.5222 -17.2072 -1.5888 H 1 noname 0.0266 84 H14 12.0995 -16.8700 13.8379 H 1 noname 0.0266 85 H15 13.6668 -17.5811 13.5893 H 1 noname 0.0266 86 H16 13.0228 -14.5818 13.5929 H 1 noname 0.0266 87 H17 14.6463 -15.2304 13.3519 H 1 noname 0.0266 88 H18 12.8943 -15.6526 15.8466 H 1 noname 0.0266 89 H19 14.5154 -16.3209 15.6468 H 1 noname 0.0266 90 H20 12.2280 -15.7991 11.5842 H 1 noname 0.0266 91 H21 13.8345 -16.4823 11.3258 H 1 noname 0.0266 92 H22 11.9710 -17.9409 16.0915 H 1 noname 0.0266 93 H23 13.5752 -18.6437 15.8744 H 1 noname 0.0266 94 H24 16.8820 -17.9603 0.1948 H 1 noname 0.0266 95 H25 16.9901 -17.1131 -1.3669 H 1 noname 0.0266 96 H26 13.1513 -13.5109 11.3392 H 1 noname 0.0266 97 H27 14.7748 -14.1595 11.0982 H 1 noname 0.0266 98 H28 12.7658 -16.7235 18.1002 H 1 noname 0.0266 99 H29 14.3869 -17.3918 17.9005 H 1 noname 0.0266 100 H30 12.3565 -14.7281 9.3306 H 1 noname 0.0266 101 H31 13.9630 -15.4114 9.0722 H 1 noname 0.0266 102 H32 11.8425 -19.0118 18.3452 H 1 noname 0.0266 103 H33 13.4467 -19.7145 18.1281 H 1 noname 0.0266 104 H34 13.2780 -12.4407 9.0843 H 1 noname 0.0266 105 H35 14.9032 -13.0877 8.8440 H 1 noname 0.0266 106 H36 12.6373 -17.7944 20.3539 H 1 noname 0.0266 107 H37 14.2584 -18.4626 20.1542 H 1 noname 0.0266 108 H38 12.4820 -13.6595 7.0813 H 1 noname 0.0266 109 H39 14.0889 -14.3465 6.8209 H 1 noname 0.0266 110 H40 15.8307 -19.9030 -0.9318 H 1 noname 0.0266 111 H41 15.9388 -19.0558 -2.4935 H 1 noname 0.0266 112 H42 13.4125 -11.3763 6.8456 H 1 noname 0.0266 113 H43 15.0314 -12.0311 6.5994 H 1 noname 0.0266 114 H44 11.7140 -20.0826 20.5989 H 1 noname 0.0266 115 H45 13.3182 -20.7854 20.3818 H 1 noname 0.0266 116 H46 12.6100 -12.5342 4.8261 H 1 noname 0.0266 117 H47 14.2096 -13.2567 4.5477 H 1 noname 0.0266 118 H48 18.2986 -19.8089 -0.7099 H 1 noname 0.0266 119 H49 18.4067 -18.9618 -2.2716 H 1 noname 0.0266 120 H50 12.5088 -18.8653 22.6076 H 1 noname 0.0266 121 H51 14.1299 -19.5335 22.4079 H 1 noname 0.0266 122 H52 12.6740 -12.2837 -3.1240 H 1 noname 0.0581 123 H53 13.5438 -13.1439 -1.8310 H 1 noname 0.0581 124 H54 13.5474 -11.9305 0.5085 H 1 noname 0.1315 125 H55 13.6003 -10.2654 4.7449 H 1 noname 0.0267 126 H56 15.2062 -10.9402 4.4466 H 1 noname 0.0267 127 H57 11.5855 -21.1533 22.8526 H 1 noname 0.0266 128 H58 13.1897 -21.8562 22.6354 H 1 noname 0.0266 129 H59 12.7508 -11.3237 2.6768 H 1 noname 0.0271 130 H60 14.3135 -12.0777 2.4075 H 1 noname 0.0271 131 H61 17.2472 -21.7516 -1.8365 H 1 noname 0.0266 132 H62 17.3553 -20.9044 -3.3982 H 1 noname 0.0266 133 H63 12.3788 -19.9370 24.8610 H 1 noname 0.0266 134 H64 14.0013 -20.6041 24.6620 H 1 noname 0.0266 135 H65 13.9777 -9.0638 2.3799 H 1 noname 0.0361 136 H66 15.4000 -9.8978 2.0440 H 1 noname 0.0361 137 H67 19.7151 -21.6575 -1.6146 H 1 noname 0.0266 138 H68 19.8232 -20.8104 -3.1763 H 1 noname 0.0266 139 H69 11.4551 -22.2213 25.1033 H 1 noname 0.0266 140 H70 13.0596 -22.9285 24.8848 H 1 noname 0.0266 141 H71 9.4401 -13.8375 -0.5986 H 1 noname 0.2105 142 H72 10.5557 -10.1433 -0.0773 H 1 noname 0.2106 143 H73 12.2521 -21.0002 27.1011 H 1 noname 0.0266 144 H74 13.8743 -21.6699 26.9020 H 1 noname 0.0266 145 H75 18.6637 -23.6002 -2.7412 H 1 noname 0.0266 146 H76 18.7718 -22.7530 -4.3029 H 1 noname 0.0266 147 H77 11.3273 -23.2657 27.3756 H 1 noname 0.0267 148 H78 12.9297 -23.9949 27.1487 H 1 noname 0.0267 149 H79 21.1316 -23.5061 -2.5193 H 1 noname 0.0266 150 H80 21.2397 -22.6590 -4.0810 H 1 noname 0.0266 151 H81 14.9829 -12.0632 -3.3053 H 1 noname 0.2100 152 H82 12.1258 -22.0027 29.3179 H 1 noname 0.0290 153 H83 13.7762 -22.6575 29.1347 H 1 noname 0.0290 154 H84 20.0802 -25.4488 -3.6459 H 1 noname 0.0264 155 H85 20.1883 -24.6016 -5.2076 H 1 noname 0.0264 156 H86 11.2361 -24.3027 29.5099 H 1 noname 0.0573 157 H87 12.8561 -24.9620 29.3214 H 1 noname 0.0573 158 H88 22.0728 -26.1880 -4.9234 H 1 noname 0.0230 159 H89 22.5482 -25.3547 -3.4241 H 1 noname 0.0230 160 H90 22.6563 -24.5076 -4.9858 H 1 noname 0.0230 161 H91 9.6445 -25.6496 31.8336 H 1 noname 0.0272 162 H92 10.2006 -26.4136 33.3012 H 1 noname 0.0272 163 H93 9.5294 -27.7383 30.6248 H 1 noname 0.0267 164 H94 10.2961 -28.6433 31.9623 H 1 noname 0.0267 165 H95 11.6749 -26.4997 30.6090 H 1 noname 0.0372 166 H96 12.2280 -27.1569 32.1848 H 1 noname 0.0372 167 H97 7.6512 -27.1572 32.1161 H 1 noname 0.0266 168 H98 8.4013 -28.0307 33.4609 H 1 noname 0.0266 169 H99 7.5704 -29.2463 30.7936 H 1 noname 0.0267 170 H100 8.3560 -30.1247 32.1277 H 1 noname 0.0267 171 H101 5.6734 -28.6772 32.2855 H 1 noname 0.0270 172 H102 6.4589 -29.5556 33.6195 H 1 noname 0.0270 173 H103 5.5954 -30.7680 30.9547 H 1 noname 0.0309 174 H104 6.3809 -31.6464 32.2887 H 1 noname 0.0309 175 H105 4.1005 -30.3475 33.2994 H 1 noname 0.0572 176 H106 2.8470 -32.2336 32.7956 H 1 noname 0.0575 177 H107 4.3252 -34.0267 31.9319 H 1 noname 0.0353 178 H108 5.2059 -32.7405 31.0727 H 1 noname 0.0353 179 H109 2.5007 -32.6273 30.3129 H 1 noname 0.0575 180 H110 4.5124 -35.8695 29.3651 H 1 noname 0.0309 181 H111 5.3390 -34.5893 30.2850 H 1 noname 0.0309 182 H112 5.0812 -34.7139 27.2461 H 1 noname 0.0270 183 H113 5.9077 -33.4338 28.1661 H 1 noname 0.0270 184 H114 2.9626 -34.1003 28.5811 H 1 noname 0.0572 185 H115 6.6474 -36.3952 28.1784 H 1 noname 0.0266 186 H116 7.4739 -35.1150 29.0984 H 1 noname 0.0266 187 H117 7.2161 -35.2396 26.0595 H 1 noname 0.0264 188 H118 8.0427 -33.9595 26.9795 H 1 noname 0.0264 189 H119 9.6630 -35.6346 26.1326 H 1 noname 0.0230 190 H120 8.7823 -36.9209 26.9918 H 1 noname 0.0230 191 H121 9.6088 -35.6407 27.9118 H 1 noname 0.0230 @BOND 1 8 1 1 2 1 141 1 3 9 2 1 4 2 142 1 5 3 35 1 6 3 151 1 7 4 43 2 8 5 51 1 9 5 57 1 10 6 57 2 11 12 7 1 12 7 43 1 13 7 124 1 14 8 9 1 15 8 10 1 16 8 71 1 17 9 12 1 18 9 72 1 19 10 11 1 20 10 73 1 21 10 74 1 22 11 13 1 23 11 75 1 24 11 76 1 25 12 35 1 26 12 77 1 27 13 14 1 28 13 78 1 29 13 79 1 30 14 15 1 31 14 80 1 32 14 81 1 33 15 21 1 34 15 82 1 35 15 83 1 36 16 17 1 37 16 18 1 38 16 84 1 39 16 85 1 40 17 19 1 41 17 86 1 42 17 87 1 43 18 20 1 44 18 88 1 45 18 89 1 46 19 22 1 47 19 90 1 48 19 91 1 49 20 23 1 50 20 92 1 51 20 93 1 52 21 29 1 53 21 94 1 54 21 95 1 55 22 24 1 56 22 96 1 57 22 97 1 58 23 25 1 59 23 98 1 60 23 99 1 61 24 26 1 62 24 100 1 63 24 101 1 64 25 27 1 65 25 102 1 66 25 103 1 67 26 28 1 68 26 104 1 69 26 105 1 70 27 31 1 71 27 106 1 72 27 107 1 73 28 30 1 74 28 108 1 75 28 109 1 76 29 33 1 77 29 110 1 78 29 111 1 79 30 32 1 80 30 112 1 81 30 113 1 82 31 34 1 83 31 114 1 84 31 115 1 85 32 36 1 86 32 116 1 87 32 117 1 88 33 39 1 89 33 118 1 90 33 119 1 91 34 37 1 92 34 120 1 93 34 121 1 94 35 122 1 95 35 123 1 96 36 38 1 97 36 125 1 98 36 126 1 99 37 40 1 100 37 127 1 101 37 128 1 102 38 41 1 103 38 129 1 104 38 130 1 105 39 42 1 106 39 131 1 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186 69 187 1 187 69 188 1 188 70 189 1 189 70 190 1 190 70 191 1 @SUBSTRUCTURE 1 noname 1