228588
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.6299   -0.9015    0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -1.4227   -1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.4988    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    0.2020    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -0.7443   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5440   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -0.1485   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.0485   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.0649   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.1437    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.0959    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.4711    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    0.3520    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.4289   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    2.1829    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    2.0659   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    1.4265   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    1.8280   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.8582   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -0.5934    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228588

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
22
4
7
23
13
8
17
14
20
25
18
10
11
16
12
24
19
9
21
15
26
5
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.01
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.06
5 0.59
7 0.05
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
5 1 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00037CEC00000016

>  <PUBCHEM_MMFF94_ENERGY>
14.1018

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13912323520715846135
12932764 1 18201442540184936768
14325111 11 18410576171564260881
14390081 3 18411703200952647857
15775835 57 18342463668159679433
17834069 15 17750513966690867193
19973954 147 18260276239182817985
20281407 28 14273453682283838584
21028194 46 18273218581968378179
21040471 1 17917717902301302631
23235685 24 17275114928759868905
29004967 10 17313098687681306888
3248919 1 17530963635053622002
5084963 1 18341901783389601275

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.48
1.39
0.89
0.4
0.27
0.08
1.27
-0.77
0.32
0.22
0.2
-0.21
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.978

>  <PUBCHEM_SHAPE_VOLUME>
114.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
