76889
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.9103   -0.3556    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.2363   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    1.0806    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.1199   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.4443    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.0088   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    1.2495    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.9362    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.6609   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -1.5248    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -0.7262   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    1.8523   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    1.7767   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.5234    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    2.0760    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.6316   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    0.0734   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.2793    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -1.9416   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    2.3306   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -1.5811    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    1.2825   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.6045    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -1.1844   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.2945    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76889

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
3 0.14
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 1 donor
6 5 7 8 9 10 11 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>
00012C590000000A

>  <PUBCHEM_MMFF94_ENERGY>
23.6647

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 13479123592871967968
11062470 55 16845288315385277297
12716758 59 18408316713950370593
12897270 3 18264497367163571549
12932764 1 18269849764008272205
15219456 202 18200584920967922944
15310529 11 18266465475855346277
15775835 57 17968097473609493631
16945 1 18339935822144414685
20201158 50 18272653432786226454
20653085 51 16950284026875736277
21061003 4 16988848288902035328
21501502 16 18340773753052599901
22802520 49 18262243334214636825
23402539 116 18270669888472581069
23552423 10 18188773975704690627
23559900 14 18270393894280081450
2748010 2 18266173031869693603
3248919 1 17704083892594082305
369184 2 18202569496674891561
5084963 1 18186801387541413309
57812782 119 18342734113501852094
7364860 26 18268427026269827072
75552 356 18341614785222130222
81228 2 17487357953174002360
9939556 21 18187370947233277500

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.3
1.52
0.84
2.28
0.04
0.05
1.17
0.49
-0.32
-0.07
0.2
-0.05
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.742

>  <PUBCHEM_SHAPE_VOLUME>
129.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
