574068
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.4019   -1.0641   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.1955   -0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    0.0070   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.0409   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    0.1257   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    1.2134    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.2859    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.6949    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817    0.6768    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -1.7709    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    1.5565    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.0184   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.8416   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.9131   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.2016    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    2.1494    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    1.2223    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -1.3777    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.3181    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -2.1634    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -1.3711    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -2.3915   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.4113    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    2.6107    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    1.3736   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    1.3835    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
574068

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
10 0.18
11 0.18
2 -0.57
4 0.18
5 0.3
8 -0.04
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 6 7 hydrophobe
5 1 2 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0008C27400000001

>  <PUBCHEM_MMFF94_ENERGY>
6.4041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341051933736374151
12251169 10 18337389344635165496
12932764 1 18410583880771938380
15775835 57 18336551525486041120
16945 1 18265054626301026445
19973954 147 18202004339050543768
20361792 2 16008743589743295334
20645464 45 18131635564670640332
20653085 51 16414648033911235241
20715346 28 17989215853615953516
20871998 184 18272094936961973503
21040471 1 18194138329965365981
22445834 79 18114460063558350242
23552423 10 18041288767204363350
2748010 2 18342186556816695447
29004967 10 14923947859852935108
3248919 1 17385726932232545682
369184 2 18411694383236875149
5084963 1 18040433287165639302

>  <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.69
1.7
0.96
0.57
0.17
0.05
-0.03
-1.25
-0.9
-0.39
0.44
-0.04
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.351

>  <PUBCHEM_SHAPE_VOLUME>
129.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
