6429302
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.6336   -1.0297    0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5256   -1.0727   -1.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4719    0.4879   -0.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5407    0.0093   -1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -0.5306   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -1.8839    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    1.2964    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.3156    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    0.7798   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -1.3803    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.5769    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    0.0350    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.5081   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    1.9412   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.4219   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -2.0190   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    1.1014    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    0.7196   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.3729   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -1.2533   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.3609   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -1.9476   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -2.9253    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -2.3966    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.9268    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.9127    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    1.2916    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.0363    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -1.4436    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    3.0557    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    3.2787    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    2.3965    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.7408    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    2.0310   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    2.3266   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    2.5780    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -1.4817   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.2493   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -0.2256   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  6  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429302

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
27 0.15
3 0.12
33 0.15
5 0.14
7 -0.25
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00621A760000000C

>  <PUBCHEM_MMFF94_ENERGY>
54.4221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14519108430220118679
12491281 212 18268998591884822537
12696612 119 18046335345372039874
12808571 1 18269559334003526962
13024252 1 12035717734962294863
13027679 85 17543358605822262401
13764800 53 18188218692215158514
14787075 74 17902517321841148331
15775835 57 17603579772878050044
16945 1 18200580402952126723
17357990 137 18196370308441579272
18186145 218 18334568044895226717
19837323 101 18411427223650016730
19868273 325 18129934693334194741
20510252 161 18044667631035231714
20653085 51 18130516235995156289
22802520 49 18271263659121555838
23236772 104 18408602569709307585
23402539 116 18270665593647482268
23419403 2 17036958781764812231
23557571 272 17559650967111536898
2748010 2 15598636064414105674
353137 74 18410285947565289808
369184 2 12396291565031863150
430814 3 18125161528542621744
5084963 1 17897703406304996762
5262128 65 18130519607998573932
526903 126 18195243553799938512

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.78
2.15
1.41
2.4
0.88
-0.04
1.37
-0.93
-0.1
0.67
-0.04
-0.29
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
636.783

>  <PUBCHEM_SHAPE_VOLUME>
179.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
