16418
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.5740    0.4469    0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -1.1002    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.6454   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.0640    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    0.3135    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.9211   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.6079    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.8246   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5171   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.1500   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.2031    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    1.0058    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.7408   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.8219   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 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
M  END
>  <PUBCHEM_COMPOUND_CID>
16418

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
31
25
3
11
24
26
8
30
6
28
4
16
27
19
23
15
29
1
12
22
18
20
7
17
21
5
9
14
10
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.15
12 0.06
13 0.15
14 0.15
2 0.14
3 0.06
4 -0.29
5 0.45
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
2

>  <PUBCHEM_CONFORMER_ID>
0000402200000019

>  <PUBCHEM_MMFF94_ENERGY>
5.86

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343861108578129217
16714656 1 18410859892571451469
20096714 4 18413109437553634643
21040471 1 18336271162668496111
23552449 1 18268428121359276211
24536 1 17704080555430860707
29004967 10 7997961375680291982
5460574 1 9223236238578817408

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.11
1.07
0.75
0.9
0.14
0.02
-1.17
-0.07
-0.26
0.05
-0.11
0.02
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
208.336

>  <PUBCHEM_SHAPE_VOLUME>
76.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
