66695403
 OpenBabel05082101323D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.7291    1.5216   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517   -0.7488   -0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -0.5100    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.7992   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.3950    0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6387   -0.0673    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -0.1858    0.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0946    1.1597   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -1.2706   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.4512   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.5441    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.8444    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.7676   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.1522    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.0168    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -0.1184    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    1.1463   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    1.9526    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -2.0391    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -1.7809   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    0.3802   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -0.1253    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    1.4995    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -1.6776   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.9996    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -2.1105    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -1.3800    0.5484 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  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  1  0  0  0
  8 17  1  0  0  0  0
  8 18  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
 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>
66695403

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
9
5
12
3
6
4
10
2
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.56
27 0.4
3 -0.68
5 0.56
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 6 10 11 hydrophobe
6 1 2 5 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
03F9B0EB00000007

>  <PUBCHEM_MMFF94_ENERGY>
27.8784

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17240199949836158952
12032990 46 18409454691273769827
12932764 1 17560787832354579656
14144814 61 18411136913856882944
14325111 11 18338797818967114288
15775835 57 18202565098596913850
16945 1 18411975888262571572
20201158 50 18407760352281816922
20645477 70 18339918199772760935
20871998 184 18201722902712786223
23402539 116 18272642455482697333
23463225 33 18409731742138669070
23552423 10 18261111910863774412
2748010 2 18195529190319715142
3248919 1 16805616845212922904
369184 2 18060413603738422097
7364860 26 18267869565448179220

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6
1.44
0.66
1.51
0.12
-0.01
0.41
-0.4
-0.03
0.08
0.02
0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.037

>  <PUBCHEM_SHAPE_VOLUME>
127.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
