5281168
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.4916    1.1202   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.1335   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.9754    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.2403    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.3010   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -0.8462    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -0.1044   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.6559   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -0.0225   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.1433    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -1.9516   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    1.8870   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    1.1635    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.7501   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.6650   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -1.8310    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.7301   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281168

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
16 0.15
17 0.06
3 0.14
5 -0.29
6 -0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0050959000000015

>  <PUBCHEM_MMFF94_ENERGY>
6.6866

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17168154459211224089
12932764 1 18410581686075610479
14325111 11 18410575097558673238
14390081 3 18411417327797394753
19973954 147 18410860979203595032
20096714 4 18410856585668257586
21040471 1 18261678168095293158
29004967 10 7925914764079611102
5460574 1 9871750187037402399

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.42
1.23
0.65
0.32
0.22
0
1.41
0.14
-0.17
-0.08
-0.1
-0.02
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.954

>  <PUBCHEM_SHAPE_VOLUME>
88.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
