660
 OpenBabel05082101303D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.0638   -1.1198    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -0.7441    0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    1.7066    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    0.7913    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    1.1030   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.5854    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.3081   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    1.2687    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.4875   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.3751   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -0.9997   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    1.8384    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    2.6914   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    1.0797   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.7138   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.3350    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -2.5567   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.7510   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -1.6892   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
660

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.14
4 -0.14
5 0.06
6 0.08
7 0.66
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 3 4 5 6 7 rings
6 4 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000029400000001

>  <PUBCHEM_MMFF94_ENERGY>
28.9619

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.251

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336550417131310380
11471102 20 18411415111916023509
12032990 46 18410863169615881923
12897270 3 18410009918559364972
12932764 1 17275094033654367852
14128692 85 18412549777687573948
14325111 11 18410011022434720100
161256 15 18411980282098660768
16945 1 18411133662482269708
17844478 74 18186529812611948065
19973954 147 18339080380586355644
20201158 50 18409164415655875043
21040471 1 18267020746760572528
21501502 16 18337956683929157584
23402655 69 18268694036281871541
23552423 10 18261115127783775006
23559900 14 17478047160726587566
241688 4 18263646156317123656
2748010 2 18338795607021968788
5084963 1 17894633625769467692
528886 8 18340483477703535754

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.19
1.69
0.63
0.76
0.19
0.02
-0.71
0.11
-0.06
-0.04
0.01
0.04
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.953

>  <PUBCHEM_SHAPE_VOLUME>
117.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
