70690265
  -OEChem-04252411183D

 64 65  0     0  0  0  0  0  0999 V2000
   -3.3306    1.5194   -0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -1.8823   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886   -2.5167    0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -0.9091    2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    2.5950    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    3.4244    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    3.4173    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    2.5970    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    2.5573    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -0.0218   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -0.8436   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    3.4761    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    0.2943   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -1.1270    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    0.6532   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    1.1411   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -0.5082   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    0.9480   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -1.7259   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -1.3748   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.8159    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.4072    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    0.0813   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -1.0801   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -1.8770   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307   -1.4155    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.7176   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -1.2560    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.9852    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -1.2405    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    2.1061    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    1.7996   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    3.9274   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876    4.2133    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    3.8631   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    4.2359    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    1.8428   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    2.0629    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    3.1782    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    2.1311    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391   -0.5717    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    0.9147    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -1.7919   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -0.3158   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092   -0.6374   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    0.8301   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    4.0062   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    4.2174    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    2.8648    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -0.1632    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -1.7062    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    2.0958   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2918    0.6216    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6455    1.3541   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    1.8508   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    0.3109   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -2.1229   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -1.3156    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4168   -1.7463   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -1.8646   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4126   -2.9875    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 64  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
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 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 50  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
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 19 25  2  0  0  0  0
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 20 24  1  0  0  0  0
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 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  2  0  0  0  0
 23 56  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70690265

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
88
39
67
12
73
26
44
40
21
29
66
47
75
10
35
77
63
56
20
37
64
18
31
48
38
74
84
50
2
79
86
15
72
83
80
53
55
36
69
33
52
68
34
3
43
5
54
89
58
6
42
32
78
90
81
28
57
51
23
62
25
11
24
27
59
71
49
16
4
14
17
60
22
19
13
70
9
61
7
87
41
76
45
8
82
46
30
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
14 0.28
15 0.08
17 0.09
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.47
22 0.03
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.14
3 -0.53
30 -0.18
4 -0.57
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.15
64 0.45
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
4 5 6 7 8 hydrophobe
6 15 17 18 20 23 24 rings
6 19 22 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0436A5D900000001

> <PUBCHEM_MMFF94_ENERGY>
76.8852

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18186802470221539535
14028597 1 12829477130826753710
14931854 50 18261669268606421724
15289351 153 18335137558951470538
15348495 7 11026101074040915854
15968369 153 18201423823166555448
20609170 92 18261671588585964228
20721686 56 18338236084631940928
21344244 246 18125710438965169519
23559900 14 18335690655611533185
3298306 158 18120366816628345493
54039377 194 13758071922037789022

> <PUBCHEM_SHAPE_MULTIPOLES>
593.91
21.76
3.76
1.43
40.67
4.17
0.03
-2.19
-11.17
-0.39
0.85
-1.04
-0.31
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1215.319

> <PUBCHEM_SHAPE_VOLUME>
343.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$