449290
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.9117    0.8127   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.1901    0.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3048    1.1242    0.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1931   -1.4266   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    1.2483    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.1103    0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2587   -1.1419   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.3809    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.0424    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.2021    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.2242   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    1.8869    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -2.0271   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.0372    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.9194    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    1.7401   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -0.4666    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.0965   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   -0.7743   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -1.0276   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -0.8495    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    0.5668    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.7309    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.8768   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -0.9733    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    1.2861   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    2.1671   -0.3232 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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
449290

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 0.14
11 -0.3
12 0.1
2 -0.04
26 0.15
27 0.15
3 -0.05
4 0.09
5 0.09
6 0.14
8 0.09
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0006DB0A00000003

>  <PUBCHEM_MMFF94_ENERGY>
23.5396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413113874518569571
11062470 55 9511462212505264299
12032990 46 18411144614548927067
12897270 3 18410572881598252108
12932764 1 18411697716437445404
13024252 1 16008749104380946665
14325111 11 18410856555439930248
15310529 11 17894627067243682272
15775835 57 18340211894131420680
16945 1 18342170098328014912
17844478 74 18186527617735973241
193761 8 17548984351570733705
19973954 147 18409450250224870708
20201158 50 18341049631576160606
20871998 184 18058454385856154583
23235685 24 18202002135721472545
23402655 69 18126831722136214085
23463225 33 18411702054259631234
23552423 10 18334573555718185634
2748010 2 17910960132038202263
3248919 1 17775284950110167086
369184 2 18113897160712093987
5084963 1 18113340786464463540
528886 8 18272932755915542163
57812782 119 17967529060542087250
7364860 26 18272089418466756184

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.91
1.52
0.77
0.78
0.04
0.04
0.36
-0.47
0.36
0.07
-0.16
-0.02
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.341

>  <PUBCHEM_SHAPE_VOLUME>
129.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
