13728
  -OEChem-10091907363D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.2477    1.8256    1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    2.6717   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    0.4246   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.0807   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -0.6670   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.6944    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -0.9791    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -1.5299   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    0.3819   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -0.7528    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.4399    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.5276   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.0789   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -1.7506    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    3.9207    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.5153   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.9898    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.6379    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.7031   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.3352    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.4518   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    1.0935   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -0.0880    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -2.1452    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -3.2189   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    0.2724   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -1.8389    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    3.9849    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    3.9665    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    4.7577   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    2.6868   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    3.2433   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    1.5162   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -1.3473    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -3.4153    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13728

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
10
9
4
8
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.3
16 0.3
17 -0.15
18 -0.15
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.35
34 0.15
35 0.15
4 -0.14
5 -0.14
6 0.57
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 4 7 9 11 13 17 rings
6 5 8 10 12 14 18 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>
000035A000000001

> <PUBCHEM_MMFF94_ENERGY>
57.6353

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194117658013632572
11578080 2 16517343566717340222
12363563 72 18339078168715647695
12532896 13 8285325336732691058
12553582 1 18194418705172427499
12592029 89 18116432746569864048
12707595 3 18335707117762658591
12730499 353 18122352539123224571
12759256 9 18270388494635791239
12788726 201 17832141619652759202
13134695 92 18268127838668204629
13140716 1 18050849123987337040
13681431 1 18410858745920685148
14022347 108 17977400338682234787
14181834 199 18339066198519779701
14817 1 10648976604406594428
14955137 171 18270683198665583730
15309172 13 17689435305694550425
15490181 7 17691400136888376404
16945 1 18337385058073070645
1813 80 18270410373262740919
19591789 44 17762622089452186558
20361792 2 18270681961346153063
20369508 70 18260537918987804619
20600515 1 18044078078096401370
20645476 183 17323526662033773140
20645477 70 18337102488697877471
20671657 53 18261392191744955963
20711985 344 17834393415145298218
21296965 67 18340200778814301787
21524375 3 17690844883521585272
22112679 90 18053410724155809964
23114952 82 18260268581372063789
23419403 2 17827878976486812364
23526113 38 18262501620726427583
23557571 272 18122056499690873742
23559900 14 17895188965415516991
2748010 2 18197763423791032094
31174 14 18336556022586065635
3729539 64 18047498844024388460
458136 41 17974873948687328753
5845 1 8974265050489153004
5902787 121 18261388923364677067
6049 1 17895197723075210463
6138700 20 18336274535209802116
633830 44 17555200273334845681
7364860 26 18337954600806572645
81228 2 17907581319989703328
81539 233 18045501073607361237
84936 31 18199456826332518884

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
5.28
3.83
1.36
4.74
3.78
0.05
-3.8
0.19
-4.02
-0.17
-0.27
0.02
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.645

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$