95644
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -0.1458    2.5055    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.6954    0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9256    0.5219   -0.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5367    0.3494   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -1.0307    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.3192   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -0.9272    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.9101   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    1.7760    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.2702   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -0.4603    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.6857   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    1.3179   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -0.2673   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -2.0411    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.3480    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -1.3799    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.6676   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -2.2600   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -2.7442   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    2.0242    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -0.7446   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.7883    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    0.7681   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  6  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
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95644

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
17 0.15
21 0.06
3 0.06
4 0.14
5 0.14
6 -0.28
7 -0.29
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001759C00000003

>  <PUBCHEM_MMFF94_ENERGY>
9.6447

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18049172347216903376
12423570 1 15546210972160824337
12716758 59 18056193575422329234
13024252 1 17822302279179971134
137420 1 12818216220165577349
15557651 10 17201347456670335777
16945 1 18339914918401396006
18185500 45 18041268872857936159
19837323 101 18055920891937653392
21040471 1 17907569229662000840
430814 3 17760928437707761384
5084963 1 17465930575939658595

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.53
2.07
1.16
1.83
1.1
0.09
-0.77
-0.49
-0.98
0.24
-0.08
-0.27
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.967

>  <PUBCHEM_SHAPE_VOLUME>
117.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
