170507
  -OEChem-10101916333D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.0863   -0.0923   -1.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -1.1732    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    0.1672    0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3429    1.3872   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8729   -1.0254    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -2.3303    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -1.5522   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.3300   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.2562    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.0905   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    2.6963    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.2460    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.3314    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.4246   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -1.8657    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -1.0741    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -3.2559    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -2.5336    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -2.1035    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.7355   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.8739   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -2.4002   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2104   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.3015    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    3.5633   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.8162    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    2.7329    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -0.5546    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    1.2193    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.1839    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170507

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
12 0.06
23 0.15
24 0.15
3 0.06
4 0.14
5 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 6 7 hydrophobe
6 2 3 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00029A0B00000002

> <PUBCHEM_MMFF94_ENERGY>
25.5365

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411141324746110937
10353120 184 18266476316437119486
12423570 1 14867056186168638022
12524768 44 18342458179359974812
14817 1 9617882293648044670
161256 15 17983313524805715605
16945 1 18333728035455186232
193761 8 17688590463951864432
20511035 2 18051701232571893208
21040471 1 18264489657902905952
22344851 341 17836376947175318458
23235685 24 18411990190609253280
23419403 2 16026962364076404680
23559900 14 18195825183537048748
241688 4 17763760792640604010
2748010 2 17978221661056803358
5084963 1 18266727159717682839
5255222 1 17972600167046419177
528886 8 18412263938828937865
63268167 104 18339063990885587685
66348 1 18050567644594508440

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.01
2.44
1.09
0.82
0.47
0.26
0.35
-0.43
-0.34
-0.24
0.28
-0.4
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.087

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$