62095
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.3594   -2.9673    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -0.7376    0.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7897   -0.2218   -0.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3762    0.5157    0.8116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0059    1.0749    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    1.6952    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.0347   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.7734   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.8402   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.1797    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.4935   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.1696    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.9283    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    0.4355    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.8454    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    1.7499    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    2.4634    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    2.2430    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.8398   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.8690   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    0.3184   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.5980   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.6012    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.9060    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    0.3814   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    1.6480   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    1.9785   -1.5960 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  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  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
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62095

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.06
22 0.06
26 0.15
27 0.15
4 0.14
8 -0.28
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0000F28F00000003

>  <PUBCHEM_MMFF94_ENERGY>
35.4817

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17545327371544020938
12423570 1 10825563536220668345
13024252 1 14274009000117479720
137420 1 13137593153845270633
14817 1 10988935905799634231
16945 1 17909553860966551257
18185500 45 18128529375687072857
20511035 2 17622181065467520393
20653085 51 17385714837557544492
21040471 1 18340497762754271248
23552423 10 18267875973259192883
241688 4 17398678895713519000
369184 2 17632860840935401960
5084963 1 17822286945983226689
528862 383 18194409887772860947
68250623 7 17982470208536276545

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.79
2.23
1.2
1.06
1.75
0.43
-0.74
0.26
0.06
-0.21
-0.28
-0.35
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.548

>  <PUBCHEM_SHAPE_VOLUME>
133.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
