3086443
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.4420    1.6074    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -1.1752    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0103   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.8976   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.2129   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -0.4209    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    1.2576    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.1513   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    0.6460    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.4602   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.8665   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.4343    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    0.7861   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.5105   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -0.2350    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -0.9787   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    1.9255    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -0.0274   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.8479    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -1.1152   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -1.8452   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -1.0341    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -0.2379   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -3.0311    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -2.9677    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -2.2995    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  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  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3086443

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.14
12 0.28
17 0.15
18 0.15
19 0.15
2 -0.56
20 0.15
3 0.08
4 0.28
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 5 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
002F186B00000011

>  <PUBCHEM_MMFF94_ENERGY>
53.1624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16559032701151591025
12202030 40 16734133183127788179
14251717 144 18334852840066649827
15076042 46 17557988346690201226
15207287 21 17385434445160155194
15375462 189 18342174526967272515
16945 1 18409166644733293685
20201158 50 18040433278438788706
20645477 70 18409443692158268455
22445834 79 18341615871516585867
23236772 104 18202291324332924400
23552423 10 18410298007801678533
23728640 28 15593265293789705210
25610 171 16056030230236459707
2748010 2 17057833749031998509
29004967 10 17967255307853557132
369184 2 18410294687960737805
44249140 249 18040707048286056636
528862 383 18408880750145675094
598444 67 15822986253817294902

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.46
1.81
1.05
1.38
0.78
-0.04
1.17
-0.01
-1.06
0.48
0.22
-0.04
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.947

>  <PUBCHEM_SHAPE_VOLUME>
137.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
