7168192
 OpenBabel05082101313D

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.0362    1.7554    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.1121    0.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7655   -1.2227    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.2956    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6195    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -0.4398    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.8494    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.0186   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.3237   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.0286   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -1.4169   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.3367    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.0376    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.1166    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.6251    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    2.1497   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -2.0343   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -2.4049    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.8954   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -0.1942   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.8483   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    1.6084   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -2.0631   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -1.0325   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -2.0295    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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 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  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 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>
7168192

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
10 -0.01
11 0.18
22 0.15
4 0.18
5 0.18
6 -0.18
7 -0.04
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_CONFORMER_ID>
006D60C000000001

>  <PUBCHEM_MMFF94_ENERGY>
11.4187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.316

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18263645052346816612
12138202 97 18042393806434086583
12423570 1 9407172362079415975
12524768 44 18410293656983769120
12897270 3 18338518654624786685
12932764 1 17346885575858755704
14128692 85 18131066009078577766
16945 1 18340772662146581648
17844478 74 17823150071622887323
19973954 147 18337398235069736065
20201158 50 18410853256920981654
20653085 51 17167866348378315493
21040471 1 18337956804230413976
21922407 69 15697452146525043450
23552423 10 18188499076396912610
23559900 14 18124318208458711294
241688 4 18267586801669621464
25 1 17971463001888778405
2748010 2 18336833111862960362
369184 2 15554445158827555755
5084963 1 18202279173880863499
528886 8 18337955562990010441
63268167 104 18411418422982426289
8030462 33 18271531973917798324

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.91
1.73
0.85
0.45
0.02
-0.17
-0.62
-0.81
0.43
0.18
-0.52
-0.07
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.878

>  <PUBCHEM_SHAPE_VOLUME>
126.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
