14896
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -1.1198   -0.3076   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.1218    0.3183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0616   -0.7459    0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4152    0.4048    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    1.8259   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -0.4515    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.9226   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -0.9112    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -0.4720   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -1.3869    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.7705    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.7492    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    0.1448    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.9042    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    2.7306    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.1737   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    1.4189    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.8638   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.4058   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -1.9746   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -0.8400    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -0.0909   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -1.5355   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    0.0184   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -2.3673    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -1.1878   -0.3673 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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  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 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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>
14896

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
25 0.15
26 0.15
3 0.12
6 -0.25
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00003A3000000001

>  <PUBCHEM_MMFF94_ENERGY>
39.1781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17324907171606239148
12423570 1 14449755729001538913
13024252 1 16735819735412669666
137420 1 17475011653058752905
14128692 85 18342737463518580462
15557651 10 16808117293404966253
16945 1 18191595361206864473
18185500 45 18201437051095484686
20653085 51 14491602149681128766
20653091 64 16626851836693946903
21040471 1 17255968299319410040
23552423 10 18261116244491265130
241688 4 18262516979413446784
29004967 10 18336261352926197427
369184 2 18191301568522580858
5084963 1 18128545872640775578
528886 8 18049155863063914481
68250623 7 18337124405419765825

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.52
1.56
1.28
0.16
0.43
-0.05
-1.15
-0.14
0.38
-0.09
-0.32
-0.01
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.513

>  <PUBCHEM_SHAPE_VOLUME>
120

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
