70506
 OpenBabel05082101303D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -2.2569    0.5303   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -0.0013    0.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5959   -1.5363    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -2.0409   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.2061    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.9543   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.3566    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -0.9858   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.3300    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    0.1675   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    1.9281   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    0.4062    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -1.9078    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -1.9111    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -2.0952   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -3.0156    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    2.2572    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -1.8797   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.2173    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.1677   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    2.1245   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    2.4576    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    2.3186   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70506

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.15
11 0.28
17 0.15
18 0.15
19 0.15
2 0.42
20 0.15
4 0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 4 5 6 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001136A00000003

>  <PUBCHEM_MMFF94_ENERGY>
36.2082

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18193551169059666551
11206711 2 18268433601647985998
12138202 97 18261663844067871615
12423570 1 11563692449392257248
12524768 44 17763181744901876419
12716758 59 18335702719604897138
16945 1 18337954609549585458
17844478 74 18189633793850476243
19973954 147 18335986466535041140
21040471 1 18410289198913256352
21922407 69 15502374568768934817
23552423 10 18191590963397853626
23559900 14 18271535174797445582
241688 4 16249691340589616770
25 1 18049724018749969669
2748010 2 18341902891522844430
369184 2 18114459084358385218
5084963 1 18269844288035674826
5255222 1 18055637467077322136
528886 8 18270119006865363553

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.27
2.1
0.81
0.67
0.07
-0.01
-0.82
0.36
-0.7
0.2
-0.14
-0.06
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.253

>  <PUBCHEM_SHAPE_VOLUME>
125.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
