104722
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3600    0.8803    1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.0626    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.6882   -0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    0.1411    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.2100    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.5843   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.6676    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -2.2201    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.7668   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    1.5740   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    0.9751   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -2.1217    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -2.1035   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -3.2373   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -1.1591   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.5984    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.4287    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.4669   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.7478   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    2.0368   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.3605   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104722

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.14
11 0.06
15 0.15
2 -0.62
3 -0.62
4 0.4
5 0.17
6 0.17
7 0.42
8 0.14
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0001991200000002

>  <PUBCHEM_MMFF94_ENERGY>
32.4041

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18191017902912056743
11206711 2 18122624126367542086
12423570 1 16171136316005509157
13380535 21 18338815493026471798
13380535 76 18411972585728269486
14614273 12 18191015901251432111
16945 1 18266741285917964270
21040471 1 18410857663673218482
21501502 16 18411138082220154922
23552423 10 18261674882624659830
23559900 14 18271822250522345092
241688 4 17115795410406504386
2748010 2 18339648935730626158
5084963 1 18057870360418589941
63268167 104 18269547256592530781
6333449 129 18269555112325130948

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.8
2.03
0.83
0.84
0.94
0.01
-1.87
0.21
-0.17
0.07
-0.55
-0.24
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.539

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
