14083644
  -OEChem-10171914133D

 39 42  0     1  0  0  0  0  0999 V2000
    1.5147   -0.0326   -2.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.7347   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.7590    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7623    0.2189   -0.6761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6814    0.5100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4506    1.5611   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0129   -0.0624    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.0100   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    1.4550    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    0.8160    0.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8567   -2.1803    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -1.2595   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -1.5007    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    1.0789    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.1297   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    0.2107   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.5204   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    2.3884   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.3938    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.2713    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    0.8690   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -0.9233   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    2.0293    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    1.8140    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    1.1107    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -2.6311   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -2.1945    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -2.8312    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.3167   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.7390   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -2.5721    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.1975    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.3779    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    2.0427    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.9150   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -1.3070   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    0.5161   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218    1.5021   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706   -0.2291    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  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 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14083644

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.3
10 0.42
14 -0.29
15 0.14
16 -0.28
17 0.14
2 -0.56
21 0.1
22 0.1
3 0.09
34 0.15
4 -0.04
6 0.38
8 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 5 10 12 14 15 16 rings
8 2 3 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00D6E63C00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4273

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17632288046837595892
10948715 1 17842822589285579912
11031198 65 18113910359331340847
12423570 1 13970361139072252880
12808571 1 16805331032139934319
13538477 17 17676773170595327683
13571099 52 18127961121385984488
14115302 16 17967256390338186130
14142880 1 14288174167437631173
14181834 199 17676477342122893066
144361 1 17987812902553963726
14761567 1 18191048788021895154
14817 1 13178833575971962034
15775835 57 18260265256993451965
16945 1 18412824681411801025
1813 80 17315907772677246522
18186145 218 18130788937023834465
19786989 88 16370444479434703079
20559304 39 18338510842242779651
20645476 183 17603875545558354243
22802520 49 18269296658199066566
23419403 2 17612270149606973634
23557571 272 17702370944073409563
23559900 14 18264791964415229060
25 1 18114188531430598261
2748010 2 18048612700109248008
296302 2 17631721789759454401
430814 3 16444206368108969004
5084963 1 18115588115227678283
528886 8 17749967625497110606
549884 4 18409173207511926397
63268167 104 18335422322712411489
7364860 26 18201710735123021578

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.89
1.81
1.57
4.72
0.23
-0.1
-0.65
-1.25
-0.43
0.33
-1.04
0.19
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.538

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$