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4351c1f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 | mol_R
MOE2022 3D
55 59 0 0 1 0 0 0 0 0999 V2000
1.8430 3.9110 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0400 3.0050 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 1.8370 0.7780 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 1.7040 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 2.6180 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 1.4190 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.5870 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 0.8360 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 1.8370 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 -0.1980 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -0.0020 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -1.4870 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 -2.4870 -1.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8150 -3.8560 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 -4.4870 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -4.1790 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 -3.9390 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 -1.7460 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -2.7470 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 -0.7060 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -0.9010 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 0.9630 0.9500 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0990 0.7160 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 0.5160 2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 1.5510 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -0.5510 2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 -0.2950 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9910 -1.1350 3.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3240 -1.2490 1.2430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 -2.6690 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 -3.0190 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -3.2860 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9000 -2.6260 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1050 -2.4640 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 -2.3610 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3950 -2.4360 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 -2.3090 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 -2.5730 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7290 -2.5430 -1.1380 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2930 -2.7400 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 -2.8450 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -2.7680 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8430 -2.9000 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -0.4310 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 -0.7810 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 1.7860 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 1.5010 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 0.5710 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0670 2.4300 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 2.2290 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 3.6230 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 4.5220 -1.6600 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 3.9170 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 4.8460 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3650 2.9730 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
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14 16 1 0 0 0 0
14 17 1 0 0 0 0
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51 52 1 0 0 0 0
51 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
M END
> <Name>
S
$$$$
mol_S
MOE2022 3D
55 59 0 0 1 0 0 0 0 0999 V2000
1.5220 4.2070 -0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 3.3300 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 2.1770 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7120 2.0740 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 2.8760 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 2.2270 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 0.7600 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 0.3940 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 1.0430 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0160 -0.8170 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 -1.1020 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -1.6610 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0790 -2.8500 -0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7550 -3.7890 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 -4.6210 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -4.1830 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 -3.3030 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 -1.3010 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 -1.9350 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 -0.0900 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 0.1840 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 1.3310 0.6670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1330 -0.0450 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 -0.2520 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.1100 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -1.0520 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -1.9280 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -1.3960 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -0.3420 2.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 -0.9630 3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -0.3600 4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -1.9070 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 -1.1770 4.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 -0.1350 4.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 0.8000 4.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -0.3160 4.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 0.4650 5.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6300 -1.5450 4.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 -1.7250 5.0670 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -2.5950 4.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -3.5210 3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -2.4050 3.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 -3.1950 3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 0.9840 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 1.7830 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 2.1600 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 1.9160 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 1.0370 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3350 2.8540 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 2.7000 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 4.0060 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 4.9050 -0.8900 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 4.2630 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 5.1470 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 3.3150 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 55 1 0 0 0 0
3 4 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
29 44 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
33 42 2 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
44 45 2 0 0 0 0
46 47 1 0 0 0 0
46 55 2 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
M END
> <Name>
R
$$$$
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