6431628
  -OEChem-06222507443D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.4929   -0.9347   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -0.4415   -0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5242   -0.3201    0.8867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -1.6606    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.1699    0.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2747   -0.0749   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.0902    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.7725   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.1872    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -0.4189   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    1.6310    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    0.1598    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -2.0822    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -2.4122    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.9789   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.4885   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.2423    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.8113   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.7498   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    0.7347    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    2.0543    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    1.5359    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212   -0.0400   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -0.1038    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -1.5133   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    2.0564   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.9958    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    2.0274    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.4428   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  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  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431628

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.38
6 0.09
7 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0062238C00000001

> <PUBCHEM_MMFF94_ENERGY>
31.3615

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17240492381232256707
10857977 72 16660369181503600889
12423570 1 9760706105354065403
12932764 1 18114456786413601738
13024252 1 13407330994042269810
14993402 34 17240486948056734790
15310529 11 17417808504061758056
15557651 10 18260830354319692804
15775835 57 18261395507417302648
16945 1 18337382738790724347
19973954 147 18272372013670581392
20645464 45 18263351633662141512
20653085 51 17775012301244023968
21040471 1 17894625959305708690
21922407 69 18268974437141828051
23235685 24 17313111821385342909
23419403 2 16174773474473736591
29004967 10 16630812114057228306
369184 2 18343579676624671650
5084963 1 18335133215462745284
528886 8 17346596314164249070
68250623 7 18059856232921287607

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.73
1.41
1.16
0.71
0.04
-0.27
0.62
0.24
0.05
0.3
-0.15
0.11
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.953

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$