7461
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.2212   -0.1363   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -0.0337   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.3220   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.2864    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.1383    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.0018    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.1736   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.2429   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -1.1012    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    0.1010    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -0.5207   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -2.0396    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -1.7613   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    1.7213    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    1.9980   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    2.0789    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.0824   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.6878    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.9382   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442    1.1561   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -2.1358    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -0.8414    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.0820    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    0.4953    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.8699    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    0.7730   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 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>
7461

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
16 0.15
17 0.15
2 -0.28
3 0.28
4 0.28
5 -0.29
6 -0.28
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00001D2500000003

>  <PUBCHEM_MMFF94_ENERGY>
6.2275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409444769561524290
10219947 1 18409733954331591613
10857977 72 18272644658157270369
11062470 55 18334859428614735413
12932764 1 18113336401350249318
14325111 11 18411139134349823525
15310529 11 17603583032272918005
15775835 57 18411142467181148192
16945 1 18342459209809331959
19026448 4 16660644055405487509
193761 8 17547858451795779349
20645476 183 17968958498599216238
20871998 184 17987523791278875671
21040471 1 18270403784713999270
23235685 24 18342738520354620957
23402655 69 18198328565270343557
23463225 33 18337107873863796634
23552423 10 18118685649894413788
2748010 2 18053662757173696765
29004967 10 16298104298081368692
3248919 1 17703793600001851908
369184 2 18259982673624943883
5084963 1 18059577923535810602
7364860 26 18343021082469734430

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.96
1.5
0.71
0.75
0.03
-0.03
0.19
-0.5
-0.35
-0.02
-0.16
-0.07
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.24

>  <PUBCHEM_SHAPE_VOLUME>
120.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
