6436488
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8553   -1.0478    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    0.8485    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.2615   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.6395    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.8539    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.3733   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.4272   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.1990    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.2468    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    0.7682    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    1.8246    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -0.1478   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.1723   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    1.3300    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -2.4068   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -1.8644   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -1.7382    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -0.0527   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    0.6379   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.0579    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    0.5618    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.9460   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -1.6522    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  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 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436488

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
14 0.15
18 0.15
19 0.15
2 0.14
20 0.15
23 0.4
5 -0.29
6 -0.15
7 -0.15
8 -0.29
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062368800000010

>  <PUBCHEM_MMFF94_ENERGY>
7.7708

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 12319738093796884218
10857977 72 17775286092661366001
11062470 55 12324244953520671020
12932764 1 17458617904460597052
14251710 61 18114189695451683987
14325111 11 18342175561758595448
14390081 3 10447930563859684927
14577589 140 17894631427067919901
177051 138 18411701014650685822
18342897 55 15719396165596442298
20211469 16 18261678172395340419
20211469 26 18343295977071173125
20828058 21 17775571940136382188
20828058 44 18411415094920835690
21293036 1 13118004400471153473
22485316 2 18113893841092705858
23402539 116 18342448206995111661
3248919 1 18060430105187682141
75552 356 18412263960694131739

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.77
1.22
0.8
2.97
0.42
0.06
2.23
-0.71
-0.69
-0.11
-0.02
-0.08
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.777

>  <PUBCHEM_SHAPE_VOLUME>
114.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
