70505569
  -OEChem-04252406103D

 67 69  0     1  0  0  0  0  0999 V2000
   -5.9998    1.3682   -1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.4067   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4574   -1.9595   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    2.3802    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    0.6624    0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.1478   -0.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4388    0.4215    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.3397   -0.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838   -0.2129    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5984   -0.3751    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -1.6502   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0940   -1.6358    2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114   -2.4734    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    1.7135    0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0127    1.6833    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -0.3183   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    1.1692   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.1275   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -0.9104   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    3.2345    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -1.1864   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -0.5785   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -1.1656   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -0.6866   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.6346    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   -1.5547   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.1017   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    1.0876    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    0.2194    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792   -2.7120    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.2011    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    1.2168   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1661    0.3836   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5947    0.4914    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6298   -0.5379    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3454   -1.9751   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855   -1.7875   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9119   -2.1806    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694   -1.3763    2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.6643    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8987   -3.4454    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    1.4386    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    0.2609    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.7706   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.4465    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.6412    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.7511   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    1.4784   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    1.5143   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -1.9992   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -0.7002   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    3.5860   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    3.6802    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    3.6451    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    0.2751    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.0525   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    1.2939    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842   -2.5872   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442   -3.3416    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412   -3.3566    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -2.0455    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    4.1915    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.8337    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    3.3372   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869    1.5242    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214    2.0960   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    0.4709   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 43  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70505569

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
91
66
136
59
26
6
124
105
113
97
122
74
33
89
63
134
117
102
125
56
40
108
100
45
34
70
90
94
42
71
52
46
76
61
53
111
75
62
47
110
50
68
73
96
57
14
104
131
55
69
29
9
119
87
98
107
60
116
135
112
86
32
120
21
121
7
43
92
25
123
133
28
58
128
11
95
127
79
24
109
137
49
88
8
10
38
78
138
85
80
51
22
48
19
93
37
77
118
35
36
132
23
12
101
20
81
72
114
13
31
27
2
103
18
82
129
1
99
115
84
39
83
15
30
64
65
41
3
54
126
130
16
106
44
67
5
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
14 0.33
15 0.27
16 0.27
17 0.57
18 0.3
19 0.3
2 -0.57
21 0.62
22 -0.14
23 -0.18
24 0.03
25 -0.15
26 -0.15
27 0.08
28 0.08
29 0.08
3 -0.36
30 0.28
31 0.28
32 0.28
4 -0.36
43 0.37
5 -0.36
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.81
7 -0.73
8 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
5 9 10 11 12 13 rings
6 24 25 26 27 28 29 rings
6 6 8 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0433D46100000004

> <PUBCHEM_MMFF94_ENERGY>
107.7836

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18412546517776040071
106641 1 18259988192673737101
11408170 108 14996274774147238441
11408170 132 10375871896703140402
11456790 92 18131346376507712234
12717326 120 16806743960954181531
13560911 43 18411975841883738408
13692114 37 17821447967705415858
14849402 71 17916868049271591617
14856354 85 15410607104592842493
15064981 113 13479677803680317811
15183329 4 15482669078668853608
15461852 350 15647054854973216519
18608769 82 18342457067243435691
19611394 137 18336834177684652835
21130935 74 18189617146520794330
21315763 28 18412542081079890156
25019877 29 18060702788677588447
2747138 104 18410303501634562345
3178227 256 18202848750963775139
3383291 50 17894638093269368019
3418910 222 18339655485482809037
3711267 37 15626226814518395659
4073 2 18333452058659633050
4625314 4 18409728444273802725
5109719 28 18202287991691945422
57359948 33 11240002269895647978
59682541 35 18409730689813633513
6691757 9 16081382834207232305
9953998 17 18410017620669953817

> <PUBCHEM_SHAPE_MULTIPOLES>
614.26
31.18
3.05
1.15
3.06
0.93
-0.19
-7.83
-10.25
-0.86
-0.67
1.51
-0.23
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1274.611

> <PUBCHEM_SHAPE_VOLUME>
352.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$