6365389
 OpenBabel05082101313D

 42 42  0  0  0  0  0  0  0  0999 V2000
    1.7815    1.5497   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -3.3358    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -2.8811   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -2.2293    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.8342    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.4940   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -1.4057   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.4425   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -0.4862    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    0.7756    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.8225    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    1.6878   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    2.8059    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    2.4018    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.6945   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    2.3708   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -4.1036   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.8246    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -3.7632   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -2.4966   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -2.6865    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.5259    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.9548    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -2.2460    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.0205   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -2.2292   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -2.2971   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.9156   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -0.1127   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -0.9129    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -1.0392    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.2512   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    1.3813    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.4710    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    0.5990    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.3869    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    3.0730    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    3.6930   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    3.1434    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    1.4317    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    1.8160   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.9928   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365389

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.14
12 0.45
13 0.06
14 0.14
15 -0.29
16 -0.29
41 0.15
42 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
006120CD00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.4565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194962933405044923
12038231 1 18194960974884276611
12596599 1 17775018864022675919
13122387 1 17690844462709735867
1420 336 17833829752127079083
14251705 54 18265056821213846641
14251711 518 18339072679652270431
14251740 79 17980239376842575798
14251745 187 18197772413220996872
14251757 5 18193582140744195126
14765038 42 18128841753101789072
20905425 154 18196937669078617159
21141583 151 18271535242778027788
21249577 28 18337392647285641859
238 59 17975656646415899319
2897 32 18337673001328544876
539174 4 17770242469568372371
59345606 82 18411134714786271467
8199 65 18410012143378798008

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.17
4.45
0.94
1.46
0.98
-0.08
0.09
-0.01
-0.58
0.24
-0.14
-0.18
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.453

>  <PUBCHEM_SHAPE_VOLUME>
196.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
