118193
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8115   -0.0209    0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    0.0097   -0.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7424   -0.0045    0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4124   -1.2582   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    1.2669   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -1.2620   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    1.2633   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.0131   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -0.0075    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.0160   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.0100    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.3469    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -2.1455   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    2.1628   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.3447    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.3316   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -2.1577    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    2.1512    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.3432   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    0.9009   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -0.8711   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134    0.8735    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -0.0022   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -0.8962    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    0.8855    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  1  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  7  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118193

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
3
2
8
4
11
9
7
10
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
25 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0001CDB100000003

>  <PUBCHEM_MMFF94_ENERGY>
9.7563

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411981373025472977
14325111 11 18411423890544365837
15310529 11 16732985348775446188
16714656 1 18410863161025622671
16945 1 18410860957855092911
18185500 45 18336550507315073719
20645464 45 17917705812442929682
21040471 1 18339369556333764206
23235685 24 18412829083542269813
23402655 69 18195795286142788909
23552423 10 17827363489910679421
2748010 2 18122069693434495383
29004967 10 18334306352685496209
369184 2 18341041969491336306
5084963 1 18272101447957924372

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.01
1.34
0.78
0.21
0
-0.05
-0.01
-0.6
0.22
0.08
-0.27
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.484

>  <PUBCHEM_SHAPE_VOLUME>
109.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
