7359
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.1946    0.4009    0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.4735   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -1.0362   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    0.7384    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7724    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.1287    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.0672   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    0.9568   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.1996   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -1.4829   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    1.8248    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734    0.3994    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -1.4533    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -2.8335    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -1.7347    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.4038   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -0.9618    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.4973    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    2.1581    0.1638 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  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  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  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
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7359

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
19 0.06
2 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 6 hydrophobe

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001CBF00000014

>  <PUBCHEM_MMFF94_ENERGY>
8.2722

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12853228011825793311
20096714 4 18272933838289667500
21040471 1 18339647857366709236
23552333 60 18129105528702362729
23552449 11 18192147088605991747
24536 1 17200512910354829925
29004967 10 18041567953195737017
5084963 1 18343025505479194105
5943 1 15736336014501077214

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.55
1.53
0.81
1.03
0.65
-0.05
-0.62
0.28
-0.48
0.16
0.01
0.12
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.866

>  <PUBCHEM_SHAPE_VOLUME>
89.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
