3485
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.4954    0.1701   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    0.2494    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.2654   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.5650    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.5966   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.2860    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.1906   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    0.9914    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    0.8611   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -1.2819   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -1.1320    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -1.3103   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -1.1770    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.0401    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.7402   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3485

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
11
10
8
4
9
7
13
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.06
15 0.06
2 -0.57
4 0.06
5 0.06
6 0.45
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00000D9D00000005

>  <PUBCHEM_MMFF94_ENERGY>
3.2501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411981360040376617
12932764 1 18338220626785906503
14325111 11 18410290315467746123
14390081 3 18273206512878323841
29004967 10 16587740910781495145
5460574 1 13110963136612556887

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
5.74
0.73
0.67
0.03
0.06
0
-0.84
0.04
0
-0.01
-0.01
-0.01
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
235.118

>  <PUBCHEM_SHAPE_VOLUME>
85.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
