54716522
  -OEChem-05092414293D

 25 26  0     0  0  0  0  0  0999 V2000
    0.6283   -1.5647    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    2.4013    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.0827   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -2.3177    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    0.8211    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -0.4943    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.0683    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.0460   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    1.8424    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -0.8165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.2088   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.5371   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -1.3641    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    0.1782   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -1.4632   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    2.8897    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.8701    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    2.3438   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -0.2697    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    1.2089   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -0.3411   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    2.4890    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -1.5102   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.9687    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -1.9687   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716522

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 0.08
12 -0.15
13 0.71
14 0.14
15 0.28
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
3 -0.36
4 -0.57
5 0.03
6 0.08
7 0.05
8 -0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 acceptor
6 1 5 6 7 8 13 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342E86A00000001

> <PUBCHEM_MMFF94_ENERGY>
54.3222

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408880711607228413
10967382 1 18338516455569687654
11471102 20 18410289224609226701
11769659 78 18337668620604444667
11806522 49 18408885148192062822
12032990 46 18410296925775764587
12932764 1 17417797440078277993
13140716 1 18122900099744432034
13221675 6 18412545418127060910
13380535 76 18335702788493250362
14144814 61 18411699846456348760
14251717 144 18411416258667218119
14252887 29 17918005983011606710
14325111 11 18338517434848812768
14576447 43 18199737219389415311
15196674 1 18410575046076964518
15442244 35 18267868267903195649
15536298 74 18271243829146877782
16945 1 18410856576978044228
17990270 104 18337671919155041914
200 152 18201992240596838181
20201158 50 18407761443002933067
20559304 39 18410575089290530992
20645477 70 18410568509770126311
21267235 1 18339370750757081279
21501502 16 18338240340691219361
21501925 9 18410002234820693978
221490 88 18336272309514668835
2334 1 17762338415478399178
23402539 116 18409157831444584751
23402655 69 18411412887318221197
23463225 33 18411138026195455205
23552423 10 18335141981364467277
23559900 14 17907851809189748234
2748010 2 18195522593598133964
2871803 45 18335415777282602607
5104073 3 18339642239480765753
53812653 166 18343295981656466272
581208 293 18339919428217387529
7364860 26 18342175604924767152
8809292 202 18115311197311872555
9709674 26 18409172116558922395

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.45
2.2
0.59
2.52
0.12
0
-2.03
0.01
-0.62
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.884

> <PUBCHEM_SHAPE_VOLUME>
157

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$