440968
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -1.1133   -0.3452    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.1256   -0.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976   -0.6847   -0.7010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4540    0.4778   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.8049    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.3422   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.9385   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -0.6351    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    0.8735    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.3362   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.7643   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.6753   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.0340   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2236   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    2.0669    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    2.7321   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.4986    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.0202   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.7968   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.7161    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.1966    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.2617    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    1.2106    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.5706   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -2.2624    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -0.9624    0.3777 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
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  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 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440968

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
23 0.15
3 0.12
5 0.14
6 -0.25
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0006BA8800000001

>  <PUBCHEM_MMFF94_ENERGY>
33.1255

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11593805603260465777
13024252 1 17752218192591969182
137420 1 11046407267009255197
16945 1 18125995211859591141
21040471 1 17116064245072923020
21922407 69 17416427534526559507
29004967 10 18339916138150996161
369184 2 18128526060188818994
5084963 1 17822566093150895070
68250623 7 18413390921220721021

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.6
1.55
1.28
0.48
0.42
0.09
-1.28
0.03
0.3
0.13
-0.37
-0.03
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.097

>  <PUBCHEM_SHAPE_VOLUME>
119.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
