16724
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.0748   -1.8864    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.0740   -0.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1351   -1.0076    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.4630    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -0.0192   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -0.8898    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    1.5322   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.4723   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -1.3208   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    0.5801   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    1.0024    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -0.0726   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -2.0038    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -0.9522    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    1.7547    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    2.2159   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    2.5291   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -1.6155   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.1167    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -1.2517   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    0.0272   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.1698    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    1.6194   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    0.8897    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.9722    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16724

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.3
17 0.15
2 0.14
24 0.15
25 0.15
3 0.06
4 0.14
5 -0.28
6 0.49
7 -0.29
8 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000415400000003

>  <PUBCHEM_MMFF94_ENERGY>
15.7864

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409726304789102717
12932764 1 17417805175583442435
13380535 76 18262235629107001082
14128692 85 18412545383756721007
14144814 61 18412262826743566457
14325111 11 18410856585430887252
15775835 57 18412269423739700865
16945 1 18336265733761281613
17844478 74 17749400230342474877
19021347 11 18336542806639295370
193761 8 17832704574117620372
20201158 50 18333730247115521355
20645477 70 18337383847494154367
21040471 1 18192713568890713392
21501502 16 18410291384998972931
23235685 24 18334291002615006380
23402539 116 18413384350432305476
23402655 69 18339346480334703093
23552423 10 18334295344647458199
2748010 2 18119804716608645252
3248919 1 17676210194967119305
3312278 4 18413110567288445041
5084963 1 18341612689125225953
528886 8 18410852170199108969
53812653 166 18342172289046458608
63268167 104 18410576154315898065

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.99
1.74
0.68
0.59
0.21
0
0.12
-0.18
-0.15
0.06
0.12
0
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.351

>  <PUBCHEM_SHAPE_VOLUME>
130.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
