@<TRIPOS>MOLECULE FDBD00005 196 196 0 0 0 SMALL USER_CHARGES @<TRIPOS>ATOM 1 C -1.1177 4.4958 -2.1318 C.3 1 UNK -0.0468 2 C1 1.5577 3.2846 1.3856 C.3 1 UNK -0.0629 3 C2 6.7910 1.0449 0.9920 C.3 1 UNK -0.0626 4 C3 8.0703 0.4855 -1.0977 C.3 1 UNK -0.0626 5 C4 7.0714 -6.3634 -2.2087 C.3 1 UNK -0.0626 6 C5 5.4029 -6.0593 -4.0638 C.3 1 UNK -0.0626 7 C6 -2.6055 -11.1133 1.3879 C.3 1 UNK -0.0626 8 C7 -3.9231 -11.4099 -0.7335 C.3 1 UNK -0.0626 9 C8 -4.8176 -2.2224 3.0169 C.3 1 UNK -0.0626 10 C9 -3.2099 -3.1668 4.6968 C.3 1 UNK -0.0626 11 C10 6.9325 -2.9385 4.1361 C.3 1 UNK -0.0603 12 C11 7.5244 -5.3699 3.9577 C.3 1 UNK -0.0603 13 C12 -6.2689 -1.7415 -1.9879 C.3 1 UNK -0.0605 14 C13 -5.0850 -3.8432 -2.7626 C.3 1 UNK -0.0605 15 C14 -6.1611 3.6248 1.3419 C.3 1 UNK -0.0597 16 C15 2.9179 -11.0280 -1.4685 C.3 1 UNK -0.0339 17 C16 -0.2559 -7.6174 -3.5931 C.3 1 UNK -0.0340 18 C17 -0.8113 -0.8193 1.3103 C.3 1 UNK 0.0037 19 C18 3.4826 -2.1480 -1.3670 C.3 1 UNK 0.0040 20 C19 3.4290 -5.1659 1.0655 C.3 1 UNK 0.0040 21 C20 -0.2797 -7.0968 0.7006 C.3 1 UNK 0.0040 22 C21 -3.8565 -6.1963 -0.7283 C.3 1 UNK 0.0040 23 C22 -2.2121 -3.7411 -0.2769 C.3 1 UNK 0.0040 24 C23 -3.3748 0.2013 -2.8756 C.3 1 UNK 0.0041 25 C24 -2.5898 4.3205 -1.8910 C.2 1 UNK -0.0910 26 C25 0.5963 3.0635 0.2030 C.3 1 UNK -0.0247 27 C26 -3.1448 4.6246 -0.7126 C.2 1 UNK -0.0879 28 C27 -4.6182 4.4426 -0.4774 C.3 1 UNK -0.0298 29 C28 5.9052 -0.6933 -0.6075 C.3 1 UNK -0.0233 30 C29 4.6228 -6.1066 -1.6762 C.3 1 UNK -0.0233 31 C30 -3.6003 -9.1078 0.2236 C.3 1 UNK -0.0234 32 C31 -3.3421 -4.1831 2.4059 C.3 1 UNK -0.0234 33 C32 1.2932 -1.8146 0.3098 C.3 1 UNK 0.0909 34 C33 7.1752 -0.0845 0.0176 C.3 1 UNK -0.0446 35 C34 5.6394 -6.6855 -2.6774 C.3 1 UNK -0.0446 36 C35 -2.9478 -10.4889 0.0219 C.3 1 UNK -0.0446 37 C36 -4.1540 -3.5139 3.5313 C.3 1 UNK -0.0446 38 C37 7.0877 -4.1238 3.1642 C.3 1 UNK -0.0157 39 C38 -4.9222 -2.3480 -2.4287 C.3 1 UNK -0.0195 40 C39 -4.8504 3.3474 0.5829 C.3 1 UNK -0.0121 41 C40 2.5247 -9.6365 -0.9377 C.3 1 UNK 0.1262 42 C41 -0.1732 -7.4271 -2.0639 C.3 1 UNK 0.1273 43 C42 -0.1269 1.7129 0.3733 C.3 1 UNK 0.1299 44 C43 5.0583 -1.3856 0.4807 C.3 1 UNK 0.1012 45 C44 4.7754 -6.8207 -0.3195 C.3 1 UNK 0.1012 46 C45 -2.5733 -8.1327 0.8352 C.3 1 UNK 0.1024 47 C46 -4.2885 -4.7625 1.3330 C.3 1 UNK 0.1023 48 C47 2.6785 -1.5477 0.8349 C.2 1 UNK 0.2333 49 C48 5.7485 -4.3996 2.4436 C.3 1 UNK 0.1324 50 C49 -3.8041 -2.1232 -1.3843 C.3 1 UNK 0.1044 51 C50 -3.5802 1.6271 -0.7946 C.3 1 UNK 0.1270 52 C51 -4.8997 1.9438 -0.0592 C.3 1 UNK 0.0851 53 C52 1.2448 -9.1273 -1.5425 C.2 1 UNK 0.2083 54 C53 3.7365 -7.8980 -0.1730 C.2 1 UNK 0.2044 55 C54 5.7029 -2.6356 1.0092 C.2 1 UNK 0.2044 56 C55 -2.3601 1.7019 0.0794 C.2 1 UNK 0.2070 57 C56 -1.3880 -7.8941 -1.2994 C.2 1 UNK 0.2403 58 C57 0.7772 0.5422 0.0862 C.2 1 UNK 0.2404 59 C58 -3.2056 -6.9312 1.4816 C.2 1 UNK 0.2365 60 C59 -4.5634 -3.6773 0.3254 C.2 1 UNK 0.2365 61 C60 5.8164 -5.4718 1.3814 C.2 1 UNK 0.2408 62 C61 -3.8295 -0.7789 -0.7063 C.2 1 UNK 0.2368 63 N 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-5.9874 1.1305 O.2 1 UNK -0.2732 85 O11 -4.0332 -0.7388 0.4969 O.2 1 UNK -0.2735 86 H -0.8818 4.1967 -3.1317 H 1 UNK 0.0272 87 H1 -0.5687 3.8918 -1.4399 H 1 UNK 0.0272 88 H2 -0.8539 5.5238 -1.9954 H 1 UNK 0.0272 89 H3 2.0594 4.2222 1.2669 H 1 UNK 0.0231 90 H4 2.2791 2.4948 1.4113 H 1 UNK 0.0231 91 H5 1.0025 3.2904 2.3003 H 1 UNK 0.0231 92 H6 7.6776 1.4623 1.4216 H 1 UNK 0.0232 93 H7 6.1701 0.6499 1.7688 H 1 UNK 0.0232 94 H8 6.2584 1.8070 0.4625 H 1 UNK 0.0232 95 H9 8.9528 0.9088 -0.6654 H 1 UNK 0.0232 96 H10 7.5359 1.2433 -1.6316 H 1 UNK 0.0232 97 H11 8.3443 -0.2994 -1.7713 H 1 UNK 0.0232 98 H12 7.7745 -6.7672 -2.9069 H 1 UNK 0.0232 99 H13 7.2371 -6.7968 -1.2445 H 1 UNK 0.0232 100 H14 7.1971 -5.3025 -2.1492 H 1 UNK 0.0232 101 H15 6.1084 -6.4602 -4.7613 H 1 UNK 0.0232 102 H16 5.5263 -4.9983 -4.0017 H 1 UNK 0.0232 103 H17 4.4096 -6.2842 -4.3920 H 1 UNK 0.0232 104 H18 -2.1531 -12.0714 1.2388 H 1 UNK 0.0232 105 H19 -3.5009 -11.2272 1.9624 H 1 UNK 0.0232 106 H20 -1.9247 -10.4750 1.9113 H 1 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4.5986 1.7833 H 1 UNK 0.0233 129 H43 -6.2910 2.8907 2.1094 H 1 UNK 0.0233 130 H44 -6.9847 3.5779 0.6604 H 1 UNK 0.0233 131 H45 2.1189 -11.7168 -1.2897 H 1 UNK 0.0255 132 H46 3.7994 -11.3658 -0.9649 H 1 UNK 0.0255 133 H47 3.1085 -10.9680 -2.5197 H 1 UNK 0.0255 134 H48 -1.2085 -7.2789 -3.9436 H 1 UNK 0.0255 135 H49 -0.1362 -8.6538 -3.8305 H 1 UNK 0.0255 136 H50 0.5196 -7.0514 -4.0654 H 1 UNK 0.0255 137 H51 -0.9318 -1.8403 1.6068 H 1 UNK 0.0429 138 H52 -1.6370 -0.5265 0.6960 H 1 UNK 0.0429 139 H53 -0.7756 -0.1971 2.1801 H 1 UNK 0.0429 140 H54 4.4112 -2.2006 -1.8959 H 1 UNK 0.0429 141 H55 2.8267 -1.4648 -1.8650 H 1 UNK 0.0429 142 H56 3.0325 -3.1183 -1.3390 H 1 UNK 0.0429 143 H57 2.6447 -5.5657 0.4573 H 1 UNK 0.0429 144 H58 3.5179 -4.1146 0.8872 H 1 UNK 0.0429 145 H59 3.2015 -5.3347 2.0973 H 1 UNK 0.0429 146 H60 -0.4589 -7.0444 1.7542 H 1 UNK 0.0429 147 H61 -0.1492 -6.1087 0.3114 H 1 UNK 0.0429 148 H62 0.6038 -7.6719 0.5173 H 1 UNK 0.0429 149 H63 -4.3224 -5.3521 -1.1921 H 1 UNK 0.0429 150 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-10.8565 -2.0394 H 1 UNK 0.2935 194 H108 3.2239 -7.3660 1.5801 H 1 UNK 0.2935 195 H109 7.1485 -2.6032 -0.2312 H 1 UNK 0.2935 196 H110 -3.3290 1.8124 1.7135 H 1 UNK 0.2935 @<TRIPOS>BOND 1 25 1 1 2 26 2 1 3 27 25 2 4 28 27 1 5 34 3 1 6 34 4 1 7 29 34 1 8 35 5 1 9 35 6 1 10 30 35 1 11 36 7 1 12 36 8 1 13 31 36 1 14 37 9 1 15 37 10 1 16 32 37 1 17 38 11 1 18 38 12 1 19 39 13 1 20 39 14 1 21 40 15 1 22 40 28 1 23 41 16 1 24 42 17 1 25 43 26 1 26 44 29 1 27 45 30 1 28 46 31 1 29 47 32 1 30 33 48 1 31 49 38 1 32 50 39 1 33 52 40 1 34 51 52 1 35 41 53 1 36 45 54 1 37 44 55 1 38 51 56 1 39 42 57 1 40 43 58 1 41 46 59 1 42 47 60 1 43 49 61 1 44 50 62 1 45 63 41 1 46 54 63 2 47 64 42 1 48 53 64 2 49 65 43 1 50 56 65 2 51 66 49 1 52 55 66 2 53 67 18 1 54 67 33 1 55 58 67 am 56 68 19 1 57 68 44 1 58 48 68 am 59 69 20 1 60 69 45 1 61 61 69 am 62 70 21 1 63 70 46 1 64 57 70 am 65 71 22 1 66 71 47 1 67 59 71 am 68 72 23 1 69 72 50 1 70 60 72 am 71 73 24 1 72 73 51 1 73 73 62 am 74 48 74 2 75 52 75 1 76 53 76 1 77 54 77 1 78 55 78 1 79 56 79 1 80 57 80 2 81 58 81 2 82 59 82 2 83 60 83 2 84 61 84 2 85 62 85 2 86 1 86 1 87 1 87 1 88 1 88 1 89 2 89 1 90 2 90 1 91 2 91 1 92 3 92 1 93 3 93 1 94 3 94 1 95 4 95 1 96 4 96 1 97 4 97 1 98 5 98 1 99 5 99 1 100 5 100 1 101 6 101 1 102 6 102 1 103 6 103 1 104 7 104 1 105 7 105 1 106 7 106 1 107 8 107 1 108 8 108 1 109 8 109 1 110 9 110 1 111 9 111 1 112 9 112 1 113 10 113 1 114 10 114 1 115 10 115 1 116 11 116 1 117 11 117 1 118 11 118 1 119 12 119 1 120 12 120 1 121 12 121 1 122 13 122 1 123 13 123 1 124 13 124 1 125 14 125 1 126 14 126 1 127 14 127 1 128 15 128 1 129 15 129 1 130 15 130 1 131 16 131 1 132 16 132 1 133 16 133 1 134 17 134 1 135 17 135 1 136 17 136 1 137 18 137 1 138 18 138 1 139 18 139 1 140 19 140 1 141 19 141 1 142 19 142 1 143 20 143 1 144 20 144 1 145 20 145 1 146 21 146 1 147 21 147 1 148 21 148 1 149 22 149 1 150 22 150 1 151 22 151 1 152 23 152 1 153 23 153 1 154 23 154 1 155 24 155 1 156 24 156 1 157 24 157 1 158 25 158 1 159 26 159 1 160 26 160 1 161 27 161 1 162 28 162 1 163 28 163 1 164 29 164 1 165 29 165 1 166 30 166 1 167 30 167 1 168 31 168 1 169 31 169 1 170 32 170 1 171 32 171 1 172 33 172 1 173 33 173 1 174 34 174 1 175 35 175 1 176 36 176 1 177 37 177 1 178 38 178 1 179 39 179 1 180 40 180 1 181 41 181 1 182 42 182 1 183 43 183 1 184 44 184 1 185 45 185 1 186 46 186 1 187 47 187 1 188 49 188 1 189 50 189 1 190 51 190 1 191 52 191 1 192 75 192 1 193 76 193 1 194 77 194 1 195 78 195 1 196 79 196 1