64505
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
    1.9221   -0.0299   -0.2181 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.5574    1.3406   -0.8970 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -0.0420    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -1.1617   -1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -0.0208    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.2455    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -1.2820    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.2675   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.2602    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    0.0061   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -0.0631    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.0077    1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.2997   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    2.1395    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -2.1742    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -1.3891   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.1507   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    1.3560    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.3196    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -2.1425   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    0.0225   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -0.0068   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.9883    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    0.0005   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.7821    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64505

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
17
11
12
9
14
18
7
6
2
13
4
5
3
15
10
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.3
2 -0.33
3 -0.55
4 -0.7
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000FBF900000011

>  <PUBCHEM_MMFF94_ENERGY>
17.309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18340486668874773219
12897270 3 18342178894410442237
15310529 11 17418088780684635917
15775835 57 17385437692028830133
16945 1 18334021561946521211
20201158 50 17988922266736684863
20653085 51 16732983154237042509
21028194 46 16660365887268829747
21061003 4 17060341867787128010
22802520 49 18199481964892315975
23235685 24 18338791226334700757
23402539 116 18339346513929231773
23552423 10 18335985294098718083
29004967 10 16271924917449490843
369184 2 17095246946800664001
5084963 1 18411982459609935889
57812782 119 18272081704267545290

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.21
4.71
1.43
1
2.1
0.03
-0.01
-0.06
-0.5
-0.63
-0.14
0.21
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.256

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
