61334
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.2657   -0.4589   -0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.9143    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    1.8144   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    0.0680   -1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.9126   -0.4279 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3768    0.8600   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -1.1972    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.5200    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    1.7896    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -2.6640    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.1340   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    0.4438    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    1.2153   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.4664    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    1.7255    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    2.8354    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -3.0869   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -3.1827    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -2.8680    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.9684    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.3551    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.1636    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  6  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61334

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.14
11 0.66
12 0.06
2 -0.23
3 -0.57
4 -0.57
5 0.34
6 0.49
7 -0.06
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000EF9600000007

>  <PUBCHEM_MMFF94_ENERGY>
28.159

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409449215074513974
10857977 72 16805898367724385259
12524768 44 18335139760966653979
161256 15 18337398119190080068
16945 1 18410290268381263990
17844478 74 17677065572375189873
193761 8 18049724014607937516
21040471 1 18121224444018354844
23552423 10 18336832987303517191
241688 4 17688307885221293450
2748010 2 18265061412608063718
528886 8 18411421755903363392
63268167 104 18412826863366106649
7364860 26 18270964540261151978
81228 2 16967728564792767098

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.06
2.14
0.85
2.15
0.91
-0.07
-1.08
0.36
-1.68
0.26
0.43
-0.09
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.515

>  <PUBCHEM_SHAPE_VOLUME>
128.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
