5365589
  -OEChem-06042102463D

 19 18  0     0  0  0  0  0  0999 V2000
   -3.2165    0.5303   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.2189   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.7330    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.0415    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.9468   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.0181   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    1.3450    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.9386   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.7065   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.0639    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -1.6954    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.7832    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.8793    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -1.9104   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -0.2615   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.6423    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    2.0835   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.4138    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.3653   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  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
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365589

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.15
15 0.15
19 0.4
3 0.14
4 0.28
5 -0.29
6 -0.29
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 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>
0051DF5500000001

> <PUBCHEM_MMFF94_ENERGY>
2.5526

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17095533923804534697
12897270 3 18131354115416221615
12932741 1 18262252065672451707
12932764 1 18187087230526348187
14390081 3 18334856108620813829
20096714 4 18340208587180708578
21040471 1 18187653564993113458
23552423 10 16700633198602441527
3248919 1 17704075070894877587
5460574 1 8790881874200792995

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.54
1.12
0.75
2.23
0.17
-0.04
1.49
0.42
-0.66
-0.06
0.06
-0.02
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
242.837

> <PUBCHEM_SHAPE_VOLUME>
90.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
