442501
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.5643   -1.2132   -0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -0.0180   -0.3711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9937   -0.0058   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -1.2427    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    1.2719    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -1.2846   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    0.0529   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    1.1996    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    1.1785   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    0.0313    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.0299   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -0.0907   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.1759   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -1.2242    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.5482    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    2.1058   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -1.6490   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -2.0124    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    2.1427    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.1417   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    1.1058   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    1.1869   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.8572    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    0.9267    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.0128    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -1.2060   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.5582    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    1.0345   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -0.4194   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442501

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
19 0.15
26 0.4
3 0.28
5 0.14
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0006C08500000002

>  <PUBCHEM_MMFF94_ENERGY>
21.0002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17603875532488634857
124424 183 17895183368846133776
12897270 3 18412257328890047988
12932764 1 18409732863088099578
13024252 1 17458064867755587233
14325111 11 18409445903760048276
14993402 34 17846771893091627900
15775835 57 18411138021800176765
16945 1 18343587308897705088
17844478 74 18040732371561024169
18186145 218 18130795576964211336
20201158 50 18335417937387232886
23235685 24 18409444787142339296
23402539 116 16805594885393473727
23402655 69 18195509429914249573
23552423 10 18334294275052804604
2748010 2 18410291423611350788
29004967 10 18261119555852904808
3248919 1 17275105002984998222
369184 2 18412544310246901617
5084963 1 18270960266504747009
528886 8 18411973637683832288
63268167 104 18342458106055426058

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5
1.42
0.9
1.99
0.03
-0.23
-0.25
0.24
-0.09
0.1
-0.61
-0.01
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.221

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
