69275227
  -OEChem-05132416093D

 39 39  0     1  0  0  0  0  0999 V2000
    2.6120   -0.5123   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    1.8871    0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    1.1352    1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.2803   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    0.0999    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.3967   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3124   -1.0482    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -0.2323    0.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8551    0.7253    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.3984   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -1.5330    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.2135   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311   -0.5645    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.9150   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    1.4058   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -1.2210   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    1.0999   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -2.2030   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.8078    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.8605   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    0.5881    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -0.8410   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -1.1541    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589   -1.8172    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -1.5193   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.1947    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -2.2415    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.3470    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0285    0.1848   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214   -0.1187    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4338   -1.4013    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.7303   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    2.4365    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -2.2457   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.8973   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066   -3.1418    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -2.4361   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.5679   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    1.7977    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69275227

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.09
12 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.66
2 -0.57
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.15
39 0.5
4 -0.57
6 0.06
8 0.34
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 19 anion
6 10 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04210E5B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.3726

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18341608260771058792
11719270 70 18342737399832971815
11724838 91 18340200886240946022
11796584 16 16732986461725903419
12236239 1 18408605847112206705
12596602 18 18272653424560094539
12670543 26 10737279135010738995
12916748 109 17775288261466908792
13073987 5 18412260605966276520
13533116 47 18408321068878852066
13862211 1 18413106169859248887
1420 363 18412266129816302519
14251764 18 18342736312920869930
15048467 5 10807928267580897563
15183329 4 10809337824323479371
15196674 1 18411699842114161924
17492 89 18193271884754212282
18222031 100 16153714197770758590
200 152 18411980265688807997
20645477 70 18334294224141334166
21130935 74 18342178847941957347
21150785 3 15719401628547410319
21267235 1 18340209596566919838
21285901 2 12540964158432805219
22224240 67 17417809569831099071
23402539 116 18334009480963179557
23536379 177 16370438960939622533
23559900 14 17168155567080859732
34797466 226 16773802527597577764
3545911 37 18411135845043015876
4325135 7 18335704965656521829
4340502 62 17385720326652148050
4463277 17 18342459249223777205
465052 167 18410577279412869079
474229 33 18413389847858776783
5104073 3 18270678662642250880
5374978 207 18413384324599022664
59682541 35 18338512062108515848
8988823 20 16226042323424939572

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
16.17
1.74
0.82
18.38
0.16
0.04
4.11
2.85
-1.63
0.05
-0.68
0.01
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.437

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$