94349
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.0272    1.5550    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.9127   -0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    0.2678   -0.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1950    0.8663    0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2668    1.2183   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -1.2078   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721   -0.5643    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.5720    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.7175    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.5295    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    0.6425   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -1.9304   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    0.4698   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    1.1231    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    2.2609   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.1740   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -1.4007   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.8736   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -2.5828    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -1.5890    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.3411    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.5691    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.1132    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -2.8480   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -1.9774    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.9186   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94349

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
11 0.71
12 0.14
2 -0.57
4 0.42
7 -0.28
8 0.14
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 4 7 9 11 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001708D00000003

>  <PUBCHEM_MMFF94_ENERGY>
11.1335

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.341

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410289173396686189
12423570 1 11491596303923195503
12491281 212 18202294593029805665
12524768 44 18407755941255347815
12897270 3 18338228392144806644
13380535 21 18337121136627952099
13380535 76 18336541707180473706
14325111 11 18409729534778731929
15775835 57 18411140233961652141
16945 1 18410285947491254893
17844478 74 17967824820886109425
193761 8 16321746740025837195
20201158 50 18410851087936026006
20588541 1 18335985358317206824
20645477 70 18338790109991571687
21040471 1 18336538399759977312
21501502 16 18411695512797774534
23235685 24 18409443717305313369
23402655 69 18341317934652929501
23552423 10 18335133163865420686
23559900 14 18270970146069348732
2748010 2 18191577549851147476
5084963 1 18271231717212450619
528886 8 18411415145953911105
53812653 166 18271239521194563912
63268167 104 18412260619125192609
7364860 26 18271803493666640994

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.41
1.8
0.78
0.25
0.39
0
-0.29
-0.02
-0.61
-0.05
0.34
0
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.053

>  <PUBCHEM_SHAPE_VOLUME>
134.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
