2537
 OpenBabel05082101303D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.5217    0.3749   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.2807   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    0.5267    0.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5980   -1.2183   -0.5904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0177   -0.5491    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -1.7427    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -1.1907   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.0288   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.0944   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.5227    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    1.9304    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -1.7944   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -0.8249    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -0.2262    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -1.9928    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -2.6397    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.1080   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.9561   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    2.1400   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.1158   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    0.6882   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    0.0299    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.5926    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.1597   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    2.2881    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    2.6304    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.9746    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2537

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000009E900000001

>  <PUBCHEM_MMFF94_ENERGY>
45.5786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17467583227863199954
13024252 1 14570147291698196268
137420 1 13011248817937006211
15557651 10 18045471300793942356
16945 1 18261940895296819446
241688 4 17609785197097908136
29004967 10 17313658235672502587
369184 2 18057887029550675624
5084963 1 18189075143011579548
528886 8 17846494854895157445
68250623 7 17906745699790163330

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.05
1.72
1.53
0.04
0.03
0.01
0.43
0.36
0.02
-0.31
-0.12
0.06
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.972

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
