11959971
 OpenBabel05082101313D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -0.7267   -1.4644   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -1.2551   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    1.2784   -0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7166    0.5724    0.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9192    1.9728    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    0.6656   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -0.7774    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.7463   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    1.3475   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -1.4667    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.6349    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -0.7617    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    1.1724   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.5166    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    2.7491    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    2.2155   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    2.4289   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -2.5475    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.1701    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -1.2972    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11959971

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.1
14 0.1
15 0.1
16 0.1
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.07
4 -0.1
5 -0.2
6 -0.03
7 0.72
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 6 8 9 10 11 12 rings
7 1 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00B67EA300000002

>  <PUBCHEM_MMFF94_ENERGY>
67.4513

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.235

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408605855042836757
12251169 10 18338238133141345952
12382932 28 18268985397930074640
12423570 1 10133365982248107008
12524768 44 18050570633923317110
12696612 119 18335990796051875636
12932764 1 17749955427795290508
13380535 21 18267881492318535524
13380535 76 18196086647389844261
14325111 11 18411138017806143024
15775835 57 18339091414399641112
16945 1 18338520853742786322
17990270 104 18338801113486618166
19973954 147 18411420574929833560
20871998 184 18273497870801642567
21040471 1 18339082571183258884
21501502 16 18409450254419468272
2334 1 18410012117703868268
23388829 49 18267020746465329533
23463225 33 18335138653176152578
23552423 10 18260552216511400686
23559900 14 18200041630287740462
241688 4 18334011666210275440
2748010 2 18339364045948745766
369184 2 18343862195183632649
5084963 1 18343584048991049890
528886 8 18267297625885081696

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.19
1.91
0.67
0.69
0.13
0.02
-0.38
0.33
-0.57
-0.05
-0.05
0.06
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.239

>  <PUBCHEM_SHAPE_VOLUME>
126

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
