443180
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.1540   -1.7900    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    0.5839    0.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0854   -0.0178    0.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1154   -0.8306   -0.1001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0177   -1.0835    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    1.6464   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    1.3890    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    0.8542   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.1442   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.5199   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.9125   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    0.6629    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -0.1878    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.9762   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -2.1081    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.0724    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    2.6365    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    1.6804   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.1949    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.4682    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    1.8624   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084    0.7710   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    0.1458   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -1.6608    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.2391   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.8677   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -1.5458   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    0.7830   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    1.9198   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  6  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443180

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
24 0.4
28 0.15
29 0.15
3 0.14
4 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 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>
0006C32C00000005

>  <PUBCHEM_MMFF94_ENERGY>
23.9679

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16836307285498354376
11206711 2 18263076789777260871
12423570 1 15526879736767982120
12716758 59 18338796715170971402
12897270 3 18341338859311530716
13299463 15 18269567189693883662
15775835 57 17167863036969053820
161256 15 18050283966668612779
16945 1 18264775346142242218
19837323 101 17313396642094085043
20201158 50 18272367542788714438
20653085 51 17168443596393844716
20653091 64 13901612095507125858
21040471 1 18191003656589925369
22802520 49 18341057332505062030
23211744 25 18114742771021603376
23552423 10 18334016060146519938
23559900 14 18341324501942800490
2748010 2 17112412775599598771
29004967 10 17632858646264863218
353137 74 18335985246738091688
369184 2 8430306905548173053
5084963 1 18125715682313278400

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.62
1.82
1.1
0.19
0.23
0.05
0.03
-1.58
0.2
0.03
-0.13
-0.08
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.14

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
