10448
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4047   -0.0633   -0.7365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -1.0788    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.0746    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.6012    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -0.0677   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.4660    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    1.8939   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    1.4684    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.1664    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    1.4486    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    0.3015   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -0.5033   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.8952   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -1.1990    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    0.4355    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -1.7787   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10448

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
10
14
20
13
9
6
15
19
16
17
18
4
11
12
5
7
8
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
16 0.4
2 -0.68
4 0.23
5 0.28
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
000028D00000000A

>  <PUBCHEM_MMFF94_ENERGY>
7.0576

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11097849705121014533
14390081 3 8862938364474369438
16714656 1 18260830358651648341
20096714 4 11169912801006728508
29004967 10 17632863022783796584
5460574 1 11025801981250144748

>  <PUBCHEM_SHAPE_MULTIPOLES>
121.46
3.56
1.05
0.87
1.72
0.06
-0.08
-1.01
0.19
-0.41
0.11
0.06
-0.03
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
195.765

>  <PUBCHEM_SHAPE_VOLUME>
86.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
