3486665
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0408   -0.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    2.2994    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.1768   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.8358   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    0.9380   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    0.3062   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -1.8478    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -1.0866    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -0.6629    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.4575   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    1.4576    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    1.0458   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    1.0458    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -2.9323    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -1.5786    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -0.2482    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.3078    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -1.3078   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    2.6536    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3486665

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
7
4
1
8
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
3 -0.14
4 0.42
5 0.08
6 -0.15
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 5 6 8 9 10 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>
3

>  <PUBCHEM_CONFORMER_ID>
003533C900000003

>  <PUBCHEM_MMFF94_ENERGY>
25.395

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18265054807022325979
12932764 1 17458615710264941812
13024252 1 15791450431119040345
14144814 61 18409165498362011266
14325111 11 18410573976941454592
16945 1 18410575084921600231
193761 8 17906170655646556355
20201158 50 18202285801210859398
20645464 45 17988649579257696150
20871998 184 18272937162657762391
21061003 4 17131838693846909152
23402539 116 18201431493956404079
23463225 33 18335137558070560686
23552423 10 18043811106949975141
23559900 14 18342170073434002024
2748010 2 18123180470808980741
369184 2 15123515812884435887
6333449 129 18413387622617045101

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.98
1.76
0.6
7.42
0.28
0
-1.22
0
-1.18
0
-0.01
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.313

>  <PUBCHEM_SHAPE_VOLUME>
125.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
