161960
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    0.3196   -1.9898   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.9543   -0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    1.1898    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.4116   -0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8043    0.3741    0.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2836   -1.0338    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7420    0.3904    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.7344   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.0473   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    0.5840   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.5120    2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.5943    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.0477   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    0.8205   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.9506   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3510   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    1.0228    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -1.0595    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.5524    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    1.1894    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.5616   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.8197   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -3.0672   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.8711   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.2203   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    1.5258   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.7443    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -2.3993    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7990    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   -0.3573    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    1.3863    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    1.7802   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0274   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    0.8264    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -0.0126   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    1.7737   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902    1.0209   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161960

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
59
8
23
33
69
63
70
22
11
10
39
6
29
32
7
53
14
40
64
16
65
31
60
3
54
58
9
68
25
50
56
57
51
67
28
47
41
61
38
35
55
34
52
30
13
17
48
62
21
42
36
1
4
66
24
46
12
49
19
27
20
5
26
45
15
43
44
18
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
13 0.66
15 0.06
2 -0.43
3 -0.57
5 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 1 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000278A800000008

>  <PUBCHEM_MMFF94_ENERGY>
33.9449

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18262231231197730844
10922049 32 18411135818418663235
12119455 92 18410285891804373308
12138202 97 18412262856729437295
12251169 10 17530685424653184380
12500047 106 18271240616796112022
13024252 1 17532079656583448874
13214271 11 13190328080828960594
13380535 76 18413388726349943215
14577589 140 18410295856481856226
14943859 89 18260264153202759056
15061688 2 18188483576034079877
15219456 202 18342471313027438398
15375462 478 14996005419552223741
15527383 91 11530771383661433863
15852999 172 18262248737125518775
16945 1 18051419465838236319
18186145 218 18199759050364951525
187816 3 15770053947458532372
200 152 14476961198932456756
20279233 1 17917437544812511748
20645477 56 18410855486446962092
21524375 3 18335698330137894437
2306618 200 17560528420551197762
23402539 116 18410565197986318357
23419403 2 17835284131127938979
23500284 214 18342747307710204120
23559900 14 18336275557306354462
2748010 2 18197807481592435215
328317 168 18202560678917343420
366044 4 18412539907741912453
4175511 318 18334574659466817204
53812654 72 16371293366682972202
69090 78 18411974763023299126
81539 233 18115860815644342487
83771 10 10953461825318714436

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.8
1.76
1.36
8.88
0.94
-0.15
-5.1
-0.39
-1.18
-0.01
-0.52
0.49
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.467

>  <PUBCHEM_SHAPE_VOLUME>
175.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
