17824126
 OpenBabel05082101323D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -1.4756    1.9274    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    0.5107   -0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0900   -0.8562   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    0.6850    0.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1544    0.7358    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -0.6886   -0.0254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0172    1.7118   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    0.5532    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    1.7947   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -2.0921    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -1.0613   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -0.1019    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.1304   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -1.7805    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.1656    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.1915   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -0.8505    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    0.8334    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -0.0467    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    1.7079    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.6355   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    2.6669   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    1.6350   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    1.6480   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    2.7753    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -2.3012   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -2.9963   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -2.0907    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.4439   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -0.1912   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -1.8363   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    0.4967    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.1111    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.1710   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.4121   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -1.8487    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -2.7586    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -1.5617    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.8417    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.7130    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.7564   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    0.8150   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.9880    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -1.9084    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -0.8213    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  6  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17824126

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
43 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 10 11 hydrophobe
6 8 12 13 15 16 17 rings
7 2 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
010FF97E00000008

>  <PUBCHEM_MMFF94_ENERGY>
92.9853

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409163346098170589
10465860 71 15285645352278147338
10863032 1 18262797513570721371
11471102 22 18335417971820765992
12326174 3 18342187643480552230
12423570 1 8525189798681094908
12491281 212 17346040094319267442
13140716 1 17834391594343253408
13172582 1 18131066017758390934
13296908 3 17967531289841078059
13538477 17 16702027474046510873
13693222 15 18409449193625823891
14787075 74 16407289333298687241
14817 1 12646721092408924916
15219456 202 17968093148735759905
15309172 13 18338519762673406609
15775835 57 17917711352481425056
15852999 172 17458051664889274915
16945 1 18337670918644095632
1813 80 18128270991014040078
19010151 120 18058430093515424631
200 152 18271231768968245111
20559304 39 17275112716777923371
20645477 70 18336255791350068911
21501502 16 18337678511750876537
21524375 3 17984425402056254632
21730867 7 18113900497949253227
23419403 2 16016849077725896026
23557571 272 16805885212302990989
23559900 14 16950553356011805938
2748010 2 18265602209246701516
276578 36 18200599223414519344
296302 2 17168143493848701933
3286 77 18186518787082979871
5084963 1 18201146711353695692
57812782 119 17458617939036320939
77492 1 17846499261721474733

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.14
1.87
1.49
2.85
0
0.22
-0.88
-0.84
-1.25
0.08
0.29
-0.22
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
731.811

>  <PUBCHEM_SHAPE_VOLUME>
197.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
