27209
 OpenBabel05082101303D

 29 30  0  0  1  0  0  0  0  0999 V2000
    1.9018    0.7982   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -0.9517    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.7492   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    0.9177   -0.3009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0129   -0.4714   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    0.5746    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    1.8828    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.4983    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.3373   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.7635    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    1.4204   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.3077    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -0.5111    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    0.3576    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.1225   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    2.8957    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    1.9681    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    2.4084    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    1.0040    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.2895   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.5238   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -0.6611   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -2.7455    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -1.4230    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -1.9157    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.7084   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.5957   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    2.3590   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -2.3608    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27209

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
12 -0.14
13 0.71
2 -0.57
29 0.15
3 0.14
4 0.42
5 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 9 10 hydrophobe
5 1 4 5 12 13 rings
6 3 4 5 6 7 8 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>
00006A4900000002

>  <PUBCHEM_MMFF94_ENERGY>
31.9845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.421

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8790610346225882629
13024252 1 14563105645408077288
13839132 238 16914547532061154568
13898156 1 18194428729483353461
14128692 85 18189060943944683422
14761567 1 17760373583635707519
14817 1 8555098554749608869
15001771 113 18261966244146379666
15076042 46 18271539584488882249
16945 1 18194133931539020640
18185500 45 18340771523995929457
20082192 1 16953364982963167789
20653091 64 17969229012892830978
207724 885 18041003907756454489
20871998 184 18131356267316331647
23402539 116 17417514823210245381
23419403 2 16900386024253730073
23552423 10 18115879670360744302
241688 4 18186796984967871896
2748010 2 18340485672410692356
369184 2 17274811433380434018
5084963 1 17533775176554121827
528886 8 17822278055532643349
53812654 25 18202285814248482129
53812654 72 17895205414876483779

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.32
2.03
1.27
1.58
0.27
-0.47
-1.26
0.47
-0.48
0.22
-0.44
0.19
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.448

>  <PUBCHEM_SHAPE_VOLUME>
146

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
