3034463
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.8744   -0.5848   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -0.0317    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4191    1.0531   -0.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0564   -1.4355   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.7261    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.0403    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    0.6659   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    2.4417    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -0.5708   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    0.1480   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.1618   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -2.2193    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -1.5209   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -1.9889    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.5991   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    0.9380    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    0.0479    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -0.8171    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.4369   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    2.4679    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.7551    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    3.1938   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.7613    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.9876   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  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
  6 18  1  0  0  0  0
  7  9  2  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
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034463

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
19 0.15
2 0.06
23 0.15
24 0.06
3 0.14
5 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
002E4D5F00000005

>  <PUBCHEM_MMFF94_ENERGY>
18.0733

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11587719638933723195
12716758 59 18196086651668948282
12897270 3 18410295770260640276
13024252 1 16153724131971818750
137420 1 11190374343000706516
161256 15 17830737917177227567
16714656 1 18409450275720218567
16945 1 18339084782901369398
18185500 45 18114172060210003467
21040471 1 18121767340537492461
23235685 24 18337103450316494277
23552423 10 18114184193624607014
241688 4 18411697733501231297
2748010 2 18266734860599384405
29004967 10 16272211872978654838
5084963 1 18059293296216816823
528886 8 18411139091378908613
68250623 7 17829066624942894007

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.8
1.96
0.96
0.67
0.82
0.38
-0.79
-0.41
-0.45
-0.02
0.26
0.01
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.237

>  <PUBCHEM_SHAPE_VOLUME>
117.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
