5362814
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.4760    1.3068   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.8332   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -1.0553   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -0.0915    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.1364   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    0.2189    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.3511   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    0.2397    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.2675   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -1.8106   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.6347    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.6171   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.2041    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -1.2237   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.3177   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    0.7532    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    1.4400   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.0999    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    0.0820   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    0.1554    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5362814

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
29
22
13
6
24
27
25
10
15
11
28
20
21
4
2
5
18
19
26
23
1
8
9
14
7
17
12
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.15
16 0.15
2 0.14
20 0.06
3 0.06
4 -0.29
5 0.14
6 -0.29
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051D47E00000016

>  <PUBCHEM_MMFF94_ENERGY>
5.2607

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14908185248203612562
12932741 1 17489296542407533354
12932764 1 18201995564358433634
14325111 11 18409167710032889154
14390081 3 18335416876451248001
15310529 11 18409729564648486570
20201158 50 17275390893393843630
20211469 26 8718828660850055185
20651381 32 17775288227202037982
20653085 51 18335994124398400520
21293036 1 17632576062938715622
3248919 1 17603578655843863194

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
5.61
1.03
0.79
2.85
0.03
0.06
1.03
-0.79
-0.71
-0.11
0.11
0.02
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
286.105

>  <PUBCHEM_SHAPE_VOLUME>
101.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
