5364409
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.5814    0.6297   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.4222   -0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.2530   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    1.0037    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.0938    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    0.2096    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    0.6388   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.2021   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -0.0165    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.8612   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.1068   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    1.2039    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.9779   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -1.8107    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210   -1.5285   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -0.9939    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906   -0.7444    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.6064   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.6542   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    0.7566    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.6010    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  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  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364409

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
10
2
15
13
6
12
16
14
7
4
11
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
17 0.15
18 0.15
2 -0.57
4 0.14
6 -0.29
7 -0.14
8 0.71
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0051DAB900000005

>  <PUBCHEM_MMFF94_ENERGY>
9.597

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18060702784050141856
11062470 55 11959729365264193177
12932764 1 17023169561479699932
14325111 11 18411136960922272425
190213 19 17530966890607287773
20201158 50 18272374144296152526
20645477 70 18412262818227900822
21293036 1 14779554482624293206
22485316 2 18412821404415064078
23402539 116 17203321187959857245
23552423 10 18262236758625000756
3248919 1 18116141341491237868

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.72
1.13
0.65
0.93
0.24
0
0.9
-0.15
-0.38
0.03
-0.16
-0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.131

>  <PUBCHEM_SHAPE_VOLUME>
110.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
