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0
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1
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2 OpenBabel08231616563D
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3
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4 39 43 0 0 0 0 0 0 0 0999 V2000
|
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5 16.4510 100.2900 50.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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6 17.3770 101.2420 51.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
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7 17.1640 101.7820 52.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
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8 16.0730 101.4370 53.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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9 15.0970 100.4800 52.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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10 15.3050 99.9100 51.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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11 13.9250 100.1250 53.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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12 14.0900 100.2600 54.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
|
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13 13.0910 99.9700 55.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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14 11.8660 99.5260 55.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
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15 11.6400 99.3720 53.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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16 12.6630 99.6670 53.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 13.3520 100.1410 57.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
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18 14.3420 100.4500 57.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 12.3760 99.9260 58.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
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20 12.4540 98.7400 58.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
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21 11.4690 98.4690 59.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
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22 10.4280 99.4150 60.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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23 10.3390 100.6150 59.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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24 11.3000 100.8950 58.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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25 11.1400 102.2080 57.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
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26 11.4840 97.2980 60.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
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27 12.4920 96.3700 61.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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28 13.4670 96.2700 60.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
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29 10.5850 97.1260 61.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
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30 12.4000 95.3940 62.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 13.5350 94.5390 62.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
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32 13.4140 93.5930 63.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
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33 12.1620 93.4990 64.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
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34 11.0550 94.3600 63.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
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35 11.1660 95.2900 62.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
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36 11.9490 92.5030 65.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
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37 10.7450 91.6210 65.3790 N 0 0 0 0 0 0 0 0 0 0 0 0
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38 10.6520 90.7140 66.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
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39 9.3850 89.8070 66.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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40 9.4160 88.9850 65.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
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41 9.5010 89.8820 64.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
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42 8.2540 88.0800 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
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43 10.7480 90.8010 64.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
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44 1 2 2 0 0 0 0
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45 1 6 1 0 0 0 0
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46 2 3 1 0 0 0 0
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47 3 4 2 0 0 0 0
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48 5 4 1 0 0 0 0
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49 5 7 1 0 0 0 0
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50 6 5 2 0 0 0 0
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51 7 8 2 0 0 0 0
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52 8 9 2 0 0 0 0
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53 9 13 1 0 0 0 0
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54 10 9 2 0 0 0 0
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55 11 10 1 0 0 0 0
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56 12 7 1 0 0 0 0
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57 12 11 2 0 0 0 0
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58 13 14 1 0 0 0 0
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59 13 15 1 0 0 0 0
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60 15 20 2 0 0 0 0
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61 15 16 1 0 0 0 0
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62 16 17 2 0 0 0 0
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63 17 18 1 0 0 0 0
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64 17 22 1 0 0 0 0
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65 19 18 2 0 0 0 0
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66 20 19 1 0 0 0 0
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67 21 20 1 0 0 0 0
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68 22 23 1 0 0 0 0
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69 22 25 1 0 0 0 0
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70 23 26 1 0 0 0 0
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71 24 23 2 0 0 0 0
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72 26 27 2 0 0 0 0
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73 26 31 1 0 0 0 0
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74 27 28 1 0 0 0 0
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75 28 29 2 0 0 0 0
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76 29 32 1 0 0 0 0
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77 30 29 1 0 0 0 0
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78 31 30 2 0 0 0 0
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79 33 32 1 0 0 0 0
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80 33 34 1 0 0 0 0
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81 35 34 1 0 0 0 0
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82 36 35 1 0 0 0 0
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83 37 39 1 0 0 0 0
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84 37 36 1 0 0 0 0
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85 38 36 1 0 0 0 0
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86 39 33 1 0 0 0 0
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87 M END
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88 > <minimizedAffinity>
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89 -13.0918808
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90
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91 $$$$
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92
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93 OpenBabel08231616563D
|
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94
|
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95 39 43 0 0 0 0 0 0 0 0999 V2000
|
|
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96 7.3280 87.1680 59.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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97 6.4050 87.0330 58.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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98 5.6130 88.1170 58.4240 N 0 0 0 0 0 0 0 0 0 0 0 0
|
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99 5.6720 89.3570 59.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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100 6.5820 89.5670 60.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
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101 7.4130 88.4440 60.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
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102 6.6260 90.9120 60.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
103 7.3950 91.0230 61.9690 N 0 0 0 0 0 0 0 0 0 0 0 0
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104 7.5100 92.1970 62.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
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105 6.8430 93.3240 62.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
106 6.0560 93.2750 61.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
107 5.9210 92.0650 60.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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108 8.3150 92.2120 63.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
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109 7.9990 91.6460 64.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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110 9.5180 92.9370 63.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
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111 9.7350 93.9930 62.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
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112 10.9660 94.7860 62.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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113 11.9450 94.4770 63.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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114 11.7370 93.4150 64.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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115 10.5330 92.6300 64.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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116 10.3810 91.5120 65.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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117 11.2560 95.8700 62.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
|
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118 12.3680 96.0510 61.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
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119 13.4030 95.4200 61.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
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120 10.5010 96.6430 61.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
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121 12.3360 97.0990 60.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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122 11.1480 97.9280 59.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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123 11.1360 98.9180 58.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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124 12.3080 99.0840 58.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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125 13.4740 98.2560 58.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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126 13.4940 97.2820 59.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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127 12.3640 100.1010 56.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
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128 13.1670 99.7450 55.7400 N 0 0 0 0 0 0 0 0 0 0 0 0
|
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129 14.4920 100.4980 55.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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130 15.3330 100.1110 54.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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131 14.5200 100.3920 53.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
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132 13.2000 99.6380 53.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
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133 15.3380 100.0890 52.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
134 12.3850 100.0080 54.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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135 1 6 2 0 0 0 0
|
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136 2 1 1 0 0 0 0
|
|
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137 3 2 2 0 0 0 0
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138 3 4 1 0 0 0 0
|
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139 4 5 2 0 0 0 0
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140 5 6 1 0 0 0 0
|
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141 5 7 1 0 0 0 0
|
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142 7 8 2 0 0 0 0
|
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143 8 9 2 0 0 0 0
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144 9 13 1 0 0 0 0
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145 10 9 2 0 0 0 0
|
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146 11 10 1 0 0 0 0
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147 12 7 1 0 0 0 0
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148 12 11 2 0 0 0 0
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149 13 15 1 0 0 0 0
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150 13 14 1 0 0 0 0
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151 15 20 2 0 0 0 0
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152 16 17 2 0 0 0 0
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153 16 15 1 0 0 0 0
|
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154 17 18 1 0 0 0 0
|
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155 18 19 2 0 0 0 0
|
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156 20 19 1 0 0 0 0
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157 20 21 1 0 0 0 0
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158 22 17 1 0 0 0 0
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159 23 24 2 0 0 0 0
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160 23 22 1 0 0 0 0
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161 25 22 1 0 0 0 0
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162 26 23 1 0 0 0 0
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163 27 26 1 0 0 0 0
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164 28 27 2 0 0 0 0
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165 29 30 2 0 0 0 0
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166 29 28 1 0 0 0 0
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167 30 31 1 0 0 0 0
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168 31 26 2 0 0 0 0
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169 32 29 1 0 0 0 0
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170 33 32 1 0 0 0 0
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171 34 33 1 0 0 0 0
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172 35 34 1 0 0 0 0
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173 36 37 1 0 0 0 0
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174 36 35 1 0 0 0 0
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175 37 39 1 0 0 0 0
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176 38 36 1 0 0 0 0
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177 39 33 1 0 0 0 0
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178 M END
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179 > <minimizedAffinity>
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|
180 -10.7934837
|
|
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181
|
|
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182 $$$$
|
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183
|
|
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184 OpenBabel08231616563D
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185
|
|
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186 39 43 0 0 0 0 0 0 0 0999 V2000
|
|
|
187 4.8630 93.5280 63.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
188 5.1170 93.8550 61.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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189 6.3580 93.5650 61.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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190 7.3910 92.9570 62.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
191 7.2060 92.5970 63.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
192 5.9170 92.8960 64.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
193 8.3350 91.9460 64.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
194 9.4320 92.7330 64.4930 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
195 10.5110 92.2470 65.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
196 10.5250 90.9250 65.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
197 9.4540 90.0860 65.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
198 8.3190 90.5690 64.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
199 11.5720 93.1210 65.4200 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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200 11.6050 93.6390 66.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
201 12.5970 93.3540 64.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
202 12.3650 94.2900 63.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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203 13.4000 94.5770 62.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
204 14.6460 93.8990 62.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
205 14.8930 92.9540 63.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
206 13.8870 92.6630 64.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
207 14.2300 91.6410 65.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
208 13.2430 95.5120 61.3480 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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209 12.2190 96.4120 61.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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210 11.1540 96.4060 61.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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211 14.0320 95.5070 60.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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212 12.3950 97.4700 60.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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213 11.4620 98.5930 59.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
214 11.6440 99.5890 58.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
215 12.7550 99.4680 58.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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216 13.6670 98.3500 58.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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217 13.4970 97.3690 59.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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218 13.0010 100.4750 56.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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219 13.6060 99.9660 55.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
220 14.9420 100.6390 55.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
221 15.5760 100.0930 54.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
222 14.6030 100.3020 52.8840 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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223 13.2700 99.6270 53.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
224 15.2290 99.8470 51.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
225 12.6630 100.1550 54.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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226 1 6 2 0 0 0 0
|
|
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227 2 1 1 0 0 0 0
|
|
|
228 3 2 2 0 0 0 0
|
|
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229 3 4 1 0 0 0 0
|
|
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230 4 5 2 0 0 0 0
|
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231 5 6 1 0 0 0 0
|
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232 5 7 1 0 0 0 0
|
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233 7 8 2 0 0 0 0
|
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234 7 12 1 0 0 0 0
|
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235 8 9 2 0 0 0 0
|
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236 9 13 1 0 0 0 0
|
|
|
237 9 10 2 0 0 0 0
|
|
|
238 11 10 1 0 0 0 0
|
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239 12 11 2 0 0 0 0
|
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|
240 13 14 1 0 0 0 0
|
|
|
241 15 20 1 0 0 0 0
|
|
|
242 15 13 1 0 0 0 0
|
|
|
243 16 15 2 0 0 0 0
|
|
|
244 17 18 2 0 0 0 0
|
|
|
245 17 16 1 0 0 0 0
|
|
|
246 18 19 1 0 0 0 0
|
|
|
247 19 20 2 0 0 0 0
|
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248 20 21 1 0 0 0 0
|
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249 22 17 1 0 0 0 0
|
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|
250 23 22 1 0 0 0 0
|
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|
251 23 24 2 0 0 0 0
|
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|
252 25 22 1 0 0 0 0
|
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|
253 26 23 1 0 0 0 0
|
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254 27 26 1 0 0 0 0
|
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255 28 27 2 0 0 0 0
|
|
|
256 29 30 2 0 0 0 0
|
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257 29 28 1 0 0 0 0
|
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258 30 31 1 0 0 0 0
|
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259 31 26 2 0 0 0 0
|
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260 32 29 1 0 0 0 0
|
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261 33 32 1 0 0 0 0
|
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|
262 34 33 1 0 0 0 0
|
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263 35 34 1 0 0 0 0
|
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264 36 37 1 0 0 0 0
|
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|
265 36 35 1 0 0 0 0
|
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266 37 39 1 0 0 0 0
|
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267 38 36 1 0 0 0 0
|
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268 39 33 1 0 0 0 0
|
|
|
269 M END
|
|
|
270 > <minimizedAffinity>
|
|
|
271 -10.7708292
|
|
|
272
|
|
|
273 $$$$
|
|
|
274
|
|
|
275 OpenBabel08231616563D
|
|
|
276
|
|
|
277 39 43 0 0 0 0 0 0 0 0999 V2000
|
|
|
278 9.3070 90.0430 68.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
279 9.2110 88.6200 68.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
280 9.0230 88.0610 67.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
281 8.9220 88.8320 66.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
282 9.0110 90.2780 66.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
283 9.2040 90.8730 67.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
284 8.8950 91.0900 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
285 9.5020 92.3300 65.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
286 9.4630 93.1480 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
287 8.7990 92.7400 62.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
288 8.1720 91.5070 62.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
289 8.1980 90.6360 64.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
290 10.1100 94.3840 64.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
291 9.6880 95.1480 64.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
292 11.2880 94.6730 63.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
293 11.1900 95.4070 62.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
294 12.3850 95.7430 61.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
295 13.6500 95.3170 62.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
296 13.7640 94.5770 63.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
297 12.5990 94.2420 64.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
298 12.8040 93.4510 65.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
299 12.3660 96.4850 60.2830 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
300 11.7740 97.7030 60.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
301 10.9690 98.2530 60.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
302 12.8870 96.0250 59.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
303 12.1120 98.4140 58.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
304 13.4930 98.7810 58.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
305 13.7900 99.4830 57.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
306 12.7100 99.8180 56.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
307 11.3520 99.4390 56.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
308 11.0520 98.7510 57.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
309 12.9430 100.5820 54.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
310 14.1500 100.2310 54.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
311 15.1950 101.3410 54.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
312 16.4590 100.9620 53.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
313 16.0470 100.6620 51.9660 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
314 15.0110 99.5510 51.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
315 17.2490 100.3690 51.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
316 13.7700 99.9250 52.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
317 2 1 1 0 0 0 0
|
|
|
318 3 2 2 0 0 0 0
|
|
|
319 4 5 2 0 0 0 0
|
|
|
320 4 3 1 0 0 0 0
|
|
|
321 5 6 1 0 0 0 0
|
|
|
322 6 1 2 0 0 0 0
|
|
|
323 7 5 1 0 0 0 0
|
|
|
324 8 7 2 0 0 0 0
|
|
|
325 9 13 1 0 0 0 0
|
|
|
326 9 8 2 0 0 0 0
|
|
|
327 10 9 2 0 0 0 0
|
|
|
328 11 10 1 0 0 0 0
|
|
|
329 11 12 2 0 0 0 0
|
|
|
330 12 7 1 0 0 0 0
|
|
|
331 13 14 1 0 0 0 0
|
|
|
332 15 20 1 0 0 0 0
|
|
|
333 15 13 1 0 0 0 0
|
|
|
334 16 15 2 0 0 0 0
|
|
|
335 17 18 2 0 0 0 0
|
|
|
336 17 16 1 0 0 0 0
|
|
|
337 18 19 1 0 0 0 0
|
|
|
338 19 20 2 0 0 0 0
|
|
|
339 20 21 1 0 0 0 0
|
|
|
340 22 17 1 0 0 0 0
|
|
|
341 23 22 1 0 0 0 0
|
|
|
342 23 24 2 0 0 0 0
|
|
|
343 25 22 1 0 0 0 0
|
|
|
344 26 23 1 0 0 0 0
|
|
|
345 27 26 1 0 0 0 0
|
|
|
346 28 27 2 0 0 0 0
|
|
|
347 29 30 2 0 0 0 0
|
|
|
348 29 28 1 0 0 0 0
|
|
|
349 30 31 1 0 0 0 0
|
|
|
350 31 26 2 0 0 0 0
|
|
|
351 32 29 1 0 0 0 0
|
|
|
352 33 34 1 0 0 0 0
|
|
|
353 33 32 1 0 0 0 0
|
|
|
354 35 34 1 0 0 0 0
|
|
|
355 36 35 1 0 0 0 0
|
|
|
356 37 36 1 0 0 0 0
|
|
|
357 37 39 1 0 0 0 0
|
|
|
358 38 36 1 0 0 0 0
|
|
|
359 39 33 1 0 0 0 0
|
|
|
360 M END
|
|
|
361 > <minimizedAffinity>
|
|
|
362 -10.5309048
|
|
|
363
|
|
|
364 $$$$
|
|
|
365
|
|
|
366 OpenBabel08231616563D
|
|
|
367
|
|
|
368 39 43 0 0 0 0 0 0 0 0999 V2000
|
|
|
369 2.4530 90.9110 67.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
370 3.3330 90.4310 68.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
371 4.7180 90.4520 67.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
372 5.3090 90.9260 66.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
373 4.4810 91.4270 65.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
374 3.0350 91.4100 65.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
375 5.1390 91.9310 64.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
376 6.4950 91.7060 64.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
377 7.1910 92.1150 63.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
378 6.5350 92.7780 62.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
379 5.1760 93.0330 62.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
380 4.4280 92.6160 63.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
381 8.5610 91.8390 63.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
382 8.8830 90.8580 62.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
383 9.5350 92.7850 63.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
384 9.8430 93.8360 62.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
385 10.8440 94.8540 62.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
386 11.5060 94.7720 64.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
387 11.2040 93.7180 65.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
388 10.2230 92.7130 64.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
389 9.9500 91.6190 65.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
390 11.2060 95.9460 61.9850 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
391 12.3610 96.1130 61.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
392 13.3740 95.4550 61.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
393 10.4730 96.7380 61.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
394 12.4080 97.1800 60.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
395 11.3580 98.1950 60.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
396 11.4170 99.2010 59.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
397 12.5240 99.1980 58.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
398 13.5530 98.1860 58.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
399 13.5020 97.1950 59.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
400 12.6450 100.2210 57.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
401 13.3220 99.7890 55.7550 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
402 14.6070 100.5740 55.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
403 15.3180 100.1070 54.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
404 14.3620 100.2590 53.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
405 13.0810 99.4730 53.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
406 15.0550 99.8820 51.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
407 12.3980 99.9240 54.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
408 1 2 2 0 0 0 0
|
|
|
409 3 2 1 0 0 0 0
|
|
|
410 4 3 2 0 0 0 0
|
|
|
411 5 6 2 0 0 0 0
|
|
|
412 5 4 1 0 0 0 0
|
|
|
413 6 1 1 0 0 0 0
|
|
|
414 7 5 1 0 0 0 0
|
|
|
415 8 7 2 0 0 0 0
|
|
|
416 9 8 2 0 0 0 0
|
|
|
417 10 11 1 0 0 0 0
|
|
|
418 10 9 2 0 0 0 0
|
|
|
419 11 12 2 0 0 0 0
|
|
|
420 12 7 1 0 0 0 0
|
|
|
421 13 9 1 0 0 0 0
|
|
|
422 13 15 1 0 0 0 0
|
|
|
423 14 13 1 0 0 0 0
|
|
|
424 15 20 2 0 0 0 0
|
|
|
425 16 17 2 0 0 0 0
|
|
|
426 16 15 1 0 0 0 0
|
|
|
427 17 18 1 0 0 0 0
|
|
|
428 18 19 2 0 0 0 0
|
|
|
429 20 19 1 0 0 0 0
|
|
|
430 20 21 1 0 0 0 0
|
|
|
431 22 17 1 0 0 0 0
|
|
|
432 23 24 2 0 0 0 0
|
|
|
433 23 22 1 0 0 0 0
|
|
|
434 25 22 1 0 0 0 0
|
|
|
435 26 23 1 0 0 0 0
|
|
|
436 27 26 1 0 0 0 0
|
|
|
437 28 27 2 0 0 0 0
|
|
|
438 29 30 2 0 0 0 0
|
|
|
439 29 28 1 0 0 0 0
|
|
|
440 30 31 1 0 0 0 0
|
|
|
441 31 26 2 0 0 0 0
|
|
|
442 32 29 1 0 0 0 0
|
|
|
443 33 32 1 0 0 0 0
|
|
|
444 34 33 1 0 0 0 0
|
|
|
445 35 34 1 0 0 0 0
|
|
|
446 36 37 1 0 0 0 0
|
|
|
447 36 35 1 0 0 0 0
|
|
|
448 37 39 1 0 0 0 0
|
|
|
449 38 36 1 0 0 0 0
|
|
|
450 39 33 1 0 0 0 0
|
|
|
451 M END
|
|
|
452 > <minimizedAffinity>
|
|
|
453 -10.4937725
|
|
|
454
|
|
|
455 $$$$
|
