28875396
  -OEChem-05181318373D

 20 20  0     0  0  0  0  0  0999 V2000
    2.3744   -1.1909   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.6746   -1.0842 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.6743    1.0845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -2.8801    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.3546   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    1.5608   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.6676   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.3219   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -0.4111   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.4917    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -2.0943   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.0141    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    0.4097   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -1.0286   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    2.4479    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    3.4144    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    2.4528   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -2.5181   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28875396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 0.18
11 1.2
12 0.26
13 0.6
2 -0.34
20 0.06
3 -0.34
4 -0.57
5 0.31
6 -0.71
7 -0.33
8 -0.09
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 6 acceptor
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01B89A8400000001

> <PUBCHEM_MMFF94_ENERGY>
12.0051

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978505330387281999
12423570 1 17632573868484818717
12716758 59 18413389813150534354
13380535 21 18051707538011223105
13380535 76 18047748200950230873
14325111 11 18338797805971533536
161256 15 17257662642727558823
16945 1 18338799021520936453
193761 8 17545883089141540545
20510252 161 18272088283867812513
20871998 184 18128540551039392759
21040471 1 18410855425974223204
21501502 16 18049720720504866265
2334 1 18338517434948890165
23402539 116 18269817831037047167
23552423 10 18190465947879747127
23559900 14 18128821833924314558
2748010 2 18265899059952903333
369184 2 18060129929717486848
5084963 1 18200879478314471824
53812653 8 18335431174402735677
7364860 26 17621876487940553183
81228 2 18339077219579960347

> <PUBCHEM_SHAPE_MULTIPOLES>
229.88
3.8
2.53
0.7
0.93
0.95
0
-0.96
0
-1.45
0
0.32
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.008

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$