62336
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    2.9338   -0.2706    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    1.2100   -0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.8819    0.0848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6071    0.2739    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592   -0.3898    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -1.7381   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.8138    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -1.1635   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    1.2645    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -0.7126   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    0.5014    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -1.2099    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    2.3028   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.5448    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    0.8089    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -1.2280   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.7051   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -1.9755   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    1.4404    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -2.1219   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    2.2070    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486   -1.3089   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    0.8511    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -0.8653    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -1.3161    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.1975    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    1.9616   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    2.8288    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    2.9979   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 0.28
13 0.28
19 0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
3 0.14
4 0.56
5 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F38000000007

>  <PUBCHEM_MMFF94_ENERGY>
47.4207

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334572395976776050
12162725 195 18410855469013495503
12251169 10 18335698334327249858
124424 183 17531799135036418639
12696612 119 18336550421436690356
12932764 1 17095518504713913843
13380535 76 18130220472042560231
14144814 61 18408321060119800490
14993402 34 18409451375764713294
15490181 8 18341344347979385799
15775835 57 18336836406066258644
16945 1 18339090284928561815
17041 49 18188490168487047776
20559304 39 18413390938384545200
20645476 183 18265899240172991286
21501502 16 18338518646361789219
21524375 3 18120101838325548444
230 275 18130514045572521271
23402539 116 18059274497345175711
23463225 33 18411134727518056154
23552423 10 18270689666770598639
23557571 272 16415477185889845441
23559900 14 17489592264692662708
2748010 2 17410760785284235303
3248919 1 18343586226761170791
369184 2 17603587447921232963
5084963 1 18335690663415308907
7364860 26 18131076995773810550
74978 22 18259707817245843898

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.42
1.91
1.07
0.89
0.56
-0.04
0.39
-0.78
-1.01
0.5
-0.54
-0.09
-1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.11

>  <PUBCHEM_SHAPE_VOLUME>
150.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
