132317685
  -OEChem-06192423303D

 31 32  0     0  0  0  0  0  0999 V2000
   -4.7698    1.9318    0.7288 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.3775    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    1.5794   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.0878   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.2243   -0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    1.2240   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    1.1624   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -1.0283    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -1.2371    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -0.1423   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    0.5255   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.9430    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -1.2807   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    0.8902    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -1.3337   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.5002    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.2482   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.2448    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.5282    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    1.9644   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.8128   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    2.1582   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.1305    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.8421   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.8353    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -2.1267   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -2.2147   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -1.4464    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -0.2881   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -0.9888    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370    0.6798    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317685

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 0.12
11 0.62
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.14
17 -0.15
18 -0.3
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.48
5 -0.66
6 0.3
7 0.3
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
6 10 12 13 14 15 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
07E301F500000002

> <PUBCHEM_MMFF94_ENERGY>
61.2754

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411131467701500319
11401426 45 18412823590447883702
12107183 9 17763463911653074434
12236239 1 18410572894229757954
12644460 14 17676760981742230490
13167823 11 18411416232776133998
13690532 89 18261388975151788614
13760787 5 17748829631094302868
13862211 1 18334006199175914874
14251718 22 11097860679231778810
14251764 18 18408035222511280546
15196674 1 18409449223701150804
15536298 74 18271811168330334342
17862501 102 18411133649697549146
19489759 90 17775565333933115033
19784866 9 18336265652204252738
200 152 18341890822448471319
20300324 65 18201718505030011887
21033648 29 16081354297927247492
21267235 1 18410017658169852359
23175994 123 15502374525940510301
23402539 116 18343858922750784644
23402655 69 18342176661032736157
23557571 272 17560804350809369071
23559900 14 18272650199488294296
2916195 48 17917138485933859936
335352 9 18408323272571192638
34797466 226 16916512578773809756
34934 24 18338231545257593153
3545911 37 18342176648627810509
4214541 1 18341894091055850525
474 4 18186525418765445645
4990 188 18060425711567727926
5104073 3 18334575793422495456
573450 72 18413383245987322259
633830 44 18408608062914769038
69090 78 18409445916761150590
7495541 125 16199580428128336179
9981440 41 17183058584023767920

> <PUBCHEM_SHAPE_MULTIPOLES>
341.46
11.48
1.76
0.76
6.54
0.19
0.03
-1.64
-0.96
-0.86
-0.06
-0.07
-0.05
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.413

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
